NP-MRD: Showing NP-Card for Lassomycin (NP0012682)

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Record Information

Version

1.0

Created at

2021-01-05 22:00:14 UTC

Updated at

2021-07-15 17:12:25 UTC

NP-MRD ID

NP0012682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lassomycin

Provided By

NPAtlas

Description

Lassomycin is found in Mycobacterium. It was first documented in 2014 (PMID: 24684906). Based on a literature review very few articles have been published on (3S)-3-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-(C-hydroxycarbonimidoyl)-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

274274  0  0  0  0            999 V2000
    3.4341   11.1517   -3.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    9.9248   -4.4474 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963    9.1991   -4.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1804    8.8482   -2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    7.9500   -4.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0837    6.9745   -4.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    5.8456   -4.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    7.2998   -5.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    6.8571   -6.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    7.0996   -7.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    6.1631   -6.7152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5397    5.3268   -5.5634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9865    6.1486   -4.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    5.5825   -3.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    7.3773   -4.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    5.1345   -7.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    4.4501   -8.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    4.6257   -8.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    3.3969   -9.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1991    3.9714  -10.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6011    2.9860  -11.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8256    2.7332  -11.3399 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6003    1.8963  -12.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.4628  -11.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.0052  -10.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    1.5469  -12.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    2.3635   -9.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    1.0071   -9.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.5581   -9.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -0.0515   -8.9302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5105    0.1313   -8.9765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1469    1.2533   -8.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6821    1.1976   -8.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9792    2.5233   -7.5228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    2.7560   -6.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    3.9643   -6.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543    1.7625   -5.2829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -0.9517   -7.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.3142   -6.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    0.9424   -6.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -1.0151   -5.7618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9543   -0.1373   -4.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.4375   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.4357   -3.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    0.6040   -2.4538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3891    0.0229   -1.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -1.3159   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -2.0655   -1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -1.7770    0.3812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9579   -0.8818    0.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1820   -0.5243    0.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8785    0.5110    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.0413   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -3.1904    0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -4.1477    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -3.6973    2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -5.5450    1.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0798   -6.5287    0.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0619   -6.5415   -0.8147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6245   -5.3744   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -5.0908   -2.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -4.6621   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -5.9387    2.8370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -6.6429    3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -6.9135    2.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -7.1309    4.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4611   -6.6630    5.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1067   -7.1840    5.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -7.9942    4.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -6.7350    6.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -6.7269    4.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -6.0570    5.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -5.7314    6.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487   -5.6385    5.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2155   -5.2608    7.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -4.4303    5.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -3.2092    4.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -2.8354    5.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.2791    3.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6059   -2.3483    2.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6763   -3.7126    2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6419   -4.6408    2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107   -5.9097    1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932   -6.2994    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -5.4042    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -4.1162    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -1.0012    4.4806 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.8105    5.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -1.7231    5.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    0.4789    5.7122 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9823    0.9786    6.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7979    2.2519    7.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7447    2.2366    8.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    3.4395    6.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    0.3757    6.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    0.1655    5.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.0248    4.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    0.1313    5.9478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1885    0.0377    7.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1978   -1.0330    8.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4531   -2.4034    8.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0916   -3.2338    9.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -4.5205    9.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -4.8875    8.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -5.4371   10.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.6493    5.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.0142    4.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    1.3117    4.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -0.4697    3.5891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9324   -1.8222    2.9762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8921   -3.0305    3.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0589   -3.2046    4.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9191   -4.4959    5.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -5.6998    4.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -5.6781    3.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -6.9770    5.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    0.4369    2.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.7104    2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    2.4851    2.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    2.2095    0.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2395    2.5974    0.9056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4821    3.8311    1.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6176    4.9755    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9046    4.2718    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    1.3901   -0.2721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    0.6804   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    0.7582   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -0.1672   -2.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1564   -0.8244   -2.7512 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3147    1.8716   -2.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2955    2.9940   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    1.9008   -3.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   11.6586   -3.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   11.8452   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   10.8756   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   10.1765   -5.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    9.2762   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    9.9137   -4.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    7.7798   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    9.5533   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    8.8994   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    8.2089   -6.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    7.3860   -4.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    7.1880   -4.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    6.8336   -7.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    4.6177   -5.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    4.7060   -5.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    5.8951   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    4.8318   -2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    4.9620   -7.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    2.9984   -9.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    4.0890  -11.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    4.9416  -10.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    2.0921  -11.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    3.5394  -12.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    2.3611  -10.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    3.7360  -11.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.6139  -13.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.6688  -10.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    1.7913  -12.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.3785  -13.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    2.8268   -9.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.7315   -9.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -0.8259   -8.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    0.1105  -10.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489    1.4728   -7.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592    2.2225   -8.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1006    1.2110   -9.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242    0.3967   -7.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626    3.1644   -8.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952    4.6614   -6.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    1.9444   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    0.8281   -5.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012122003D          

274274  0  0  0  0            999 V2000
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    1.2803   -1.1913    8.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -2.2691    8.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -2.8561    7.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -2.9007    9.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -5.8110    9.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -5.2269   10.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -6.2894   10.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.6559    4.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -0.4178    4.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.8225    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -1.8891    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541   -3.2378    4.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -3.8933    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -3.2636    4.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877   -2.4173    5.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -4.5840    6.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -6.5853    2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -7.2843    6.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2335   -0.0232    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4303    2.7308   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    3.1119   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.9979   -4.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    2.7044   -4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.3243   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C82H142N30O20/c1-12-45(10)59(40-113)111-75(129)57(36-61(85)115)110-70(124)51(25-19-31-97-82(92)93)102-67(121)48(22-16-28-94-79(86)87)100-63(117)39-98-78(132)65(44(8)9)112-77(131)55(34-43(6)7)108-71(125)52(26-27-60(84)114)105-76(130)58(37-64(118)119)106-66(120)46(11)99-72(126)56(35-47-20-14-13-15-21-47)109-74(128)54(33-42(4)5)107-69(123)50(24-18-30-96-81(90)91)103-68(122)49(23-17-29-95-80(88)89)104-73(127)53(32-41(2)3)101-62(116)38-83/h13-15,20-21,40-46,48-59,65H,12,16-19,22-39,83H2,1-11H3,(H2,84,114)(H2,85,115)(H,98,132)(H,99,126)(H,100,117)(H,101,116)(H,102,121)(H,103,122)(H,104,127)(H,105,130)(H,106,120)(H,107,123)(H,108,125)(H,109,128)(H,110,124)(H,111,129)(H,112,131)(H,118,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,65-/m0/s1

> <INCHI_KEY>
NLWVIEFILMVVQV-OBXQOZEMSA-N

> <FORMULA>
C82H142N30O20

> <MOLECULAR_WEIGHT>
1868.228

> <EXACT_MASS>
1867.101667092

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
274

> <JCHEM_AVERAGE_POLARIZABILITY>
195.34660716254146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
31

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-({[(4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}propanoic acid

> <JCHEM_LOGP>
-11.426458749580775

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3158654832179169

> <JCHEM_PKA_STRONGEST_BASIC>
12.513464654565283

> <JCHEM_POLAR_SURFACE_AREA>
850.6699999999998

> <JCHEM_REFRACTIVITY>
518.4859000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
65

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-({[(4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

274274  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.434  11.152  -3.540  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.440   9.925  -4.447  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.096   9.199  -4.199  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.180   8.848  -2.689  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.051   7.950  -4.967  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.084   6.974  -4.552  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.919   5.846  -4.295  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.754   7.300  -5.104  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.277   6.857  -6.336  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.077   7.100  -7.355  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.935   6.163  -6.715  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.540   5.327  -5.563  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.986   6.149  -4.440  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.110   5.582  -3.169  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.261   7.377  -4.637  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.630   5.135  -7.728  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.593   4.450  -8.396  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.840   4.626  -8.222  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.168   3.397  -9.405  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.199   3.971 -10.759  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.601   2.986 -11.796  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.826   2.733 -11.340  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.600   1.896 -12.206  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.875   1.463 -11.704  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.850   1.005 -10.495  0.00  0.00           N+0
HETATM   26  N   UNK     0       4.041   1.547 -12.434  0.00  0.00           N+0
HETATM   27  N   UNK     0      -2.238   2.364  -9.233  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.075   1.007  -9.204  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.900   0.558  -9.415  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.098  -0.052  -8.930  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.511   0.131  -8.976  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.147   1.253  -8.251  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.682   1.198  -8.125  0.00  0.00           C+0
HETATM   34  N   UNK     0      -6.979   2.523  -7.523  0.00  0.00           N+0
HETATM   35  C   UNK     0      -6.416   2.756  -6.258  0.00  0.00           C+0
HETATM   36  N   UNK     0      -5.982   3.964  -6.003  0.00  0.00           N+0
HETATM   37  N   UNK     0      -6.254   1.763  -5.283  0.00  0.00           N+0
HETATM   38  N   UNK     0      -2.488  -0.952  -7.963  0.00  0.00           N+0
HETATM   39  C   UNK     0      -1.972  -0.314  -6.829  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.117   0.942  -6.599  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.183  -1.015  -5.762  0.00  0.00           C+0
HETATM   42  N   UNK     0      -0.954  -0.137  -4.653  0.00  0.00           N+0
HETATM   43  C   UNK     0      -0.135  -0.438  -3.573  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.571  -1.436  -3.433  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.178   0.604  -2.454  0.00  0.00           C+0
HETATM   46  N   UNK     0       0.389   0.023  -1.301  0.00  0.00           N+0
HETATM   47  C   UNK     0       0.220  -1.316  -0.843  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.523  -2.066  -1.517  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.907  -1.777   0.381  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.958  -0.882   0.872  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.182  -0.524   0.231  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.878   0.511   1.186  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.376   0.041  -1.102  0.00  0.00           C+0
HETATM   54  N   UNK     0       1.245  -3.190   0.382  0.00  0.00           N+0
HETATM   55  C   UNK     0       0.656  -4.148   1.224  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.272  -3.697   2.015  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.893  -5.545   1.400  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.080  -6.529   0.665  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.062  -6.542  -0.815  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.625  -5.374  -1.410  0.00  0.00           C+0
HETATM   61  N   UNK     0      -0.335  -5.091  -2.795  0.00  0.00           N+0
HETATM   62  O   UNK     0      -1.405  -4.662  -0.786  0.00  0.00           O+0
HETATM   63  N   UNK     0       0.913  -5.939   2.837  0.00  0.00           N+0
HETATM   64  C   UNK     0       2.023  -6.643   3.301  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.929  -6.914   2.410  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.372  -7.131   4.631  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.461  -6.663   5.744  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.107  -7.184   5.497  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.103  -7.994   4.576  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.908  -6.735   6.324  0.00  0.00           O+0
HETATM   71  N   UNK     0       3.758  -6.727   4.811  0.00  0.00           N+0
HETATM   72  C   UNK     0       4.287  -6.057   5.921  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.721  -5.731   6.963  0.00  0.00           O+0
HETATM   74  C   UNK     0       5.749  -5.638   5.779  0.00  0.00           C+0
HETATM   75  C   UNK     0       6.215  -5.261   7.245  0.00  0.00           C+0
HETATM   76  N   UNK     0       5.700  -4.430   5.035  0.00  0.00           N+0
HETATM   77  C   UNK     0       6.338  -3.209   4.998  0.00  0.00           C+0
HETATM   78  O   UNK     0       7.231  -2.835   5.740  0.00  0.00           O+0
HETATM   79  C   UNK     0       5.797  -2.279   3.883  0.00  0.00           C+0
HETATM   80  C   UNK     0       6.606  -2.348   2.653  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.676  -3.713   2.075  0.00  0.00           C+0
HETATM   82  C   UNK     0       7.642  -4.641   2.423  0.00  0.00           C+0
HETATM   83  C   UNK     0       7.711  -5.910   1.881  0.00  0.00           C+0
HETATM   84  C   UNK     0       6.793  -6.299   0.954  0.00  0.00           C+0
HETATM   85  C   UNK     0       5.818  -5.404   0.583  0.00  0.00           C+0
HETATM   86  C   UNK     0       5.754  -4.116   1.137  0.00  0.00           C+0
HETATM   87  N   UNK     0       5.568  -1.001   4.481  0.00  0.00           N+0
HETATM   88  C   UNK     0       4.258  -0.811   5.067  0.00  0.00           C+0
HETATM   89  O   UNK     0       3.447  -1.723   5.036  0.00  0.00           O+0
HETATM   90  C   UNK     0       3.869   0.479   5.712  0.00  0.00           C+0
HETATM   91  C   UNK     0       4.982   0.979   6.506  0.00  0.00           C+0
HETATM   92  C   UNK     0       4.798   2.252   7.279  0.00  0.00           C+0
HETATM   93  C   UNK     0       3.745   2.237   8.327  0.00  0.00           C+0
HETATM   94  C   UNK     0       4.622   3.439   6.335  0.00  0.00           C+0
HETATM   95  N   UNK     0       2.568   0.376   6.254  0.00  0.00           N+0
HETATM   96  C   UNK     0       1.406   0.166   5.420  0.00  0.00           C+0
HETATM   97  O   UNK     0       1.645   0.025   4.196  0.00  0.00           O+0
HETATM   98  C   UNK     0       0.042   0.131   5.948  0.00  0.00           C+0
HETATM   99  C   UNK     0      -0.189   0.038   7.377  0.00  0.00           C+0
HETATM  100  C   UNK     0       0.198  -1.033   8.266  0.00  0.00           C+0
HETATM  101  C   UNK     0      -0.453  -2.403   8.050  0.00  0.00           C+0
HETATM  102  N   UNK     0       0.092  -3.234   9.139  0.00  0.00           N+0
HETATM  103  C   UNK     0      -0.400  -4.521   9.452  0.00  0.00           C+0
HETATM  104  N   UNK     0      -1.537  -4.888   8.988  0.00  0.00           N+0
HETATM  105  N   UNK     0       0.311  -5.437  10.281  0.00  0.00           N+0
HETATM  106  N   UNK     0      -0.877  -0.649   5.094  0.00  0.00           N+0
HETATM  107  C   UNK     0      -1.953   0.014   4.448  0.00  0.00           C+0
HETATM  108  O   UNK     0      -2.022   1.312   4.667  0.00  0.00           O+0
HETATM  109  C   UNK     0      -2.999  -0.470   3.589  0.00  0.00           C+0
HETATM  110  C   UNK     0      -2.932  -1.822   2.976  0.00  0.00           C+0
HETATM  111  C   UNK     0      -2.892  -3.030   3.774  0.00  0.00           C+0
HETATM  112  C   UNK     0      -4.059  -3.205   4.727  0.00  0.00           C+0
HETATM  113  N   UNK     0      -3.919  -4.496   5.401  0.00  0.00           N+0
HETATM  114  C   UNK     0      -4.123  -5.700   4.654  0.00  0.00           C+0
HETATM  115  N   UNK     0      -4.486  -5.678   3.420  0.00  0.00           N+0
HETATM  116  N   UNK     0      -3.934  -6.977   5.260  0.00  0.00           N+0
HETATM  117  N   UNK     0      -3.417   0.437   2.543  0.00  0.00           N+0
HETATM  118  C   UNK     0      -3.115   1.710   2.066  0.00  0.00           C+0
HETATM  119  O   UNK     0      -2.227   2.485   2.568  0.00  0.00           O+0
HETATM  120  C   UNK     0      -3.840   2.209   0.867  0.00  0.00           C+0
HETATM  121  C   UNK     0      -5.239   2.597   0.906  0.00  0.00           C+0
HETATM  122  C   UNK     0      -5.482   3.831   1.802  0.00  0.00           C+0
HETATM  123  C   UNK     0      -4.618   4.976   1.259  0.00  0.00           C+0
HETATM  124  C   UNK     0      -6.905   4.272   1.502  0.00  0.00           C+0
HETATM  125  N   UNK     0      -3.382   1.390  -0.272  0.00  0.00           N+0
HETATM  126  C   UNK     0      -4.314   0.680  -1.042  0.00  0.00           C+0
HETATM  127  O   UNK     0      -5.553   0.758  -0.732  0.00  0.00           O+0
HETATM  128  C   UNK     0      -3.983  -0.167  -2.180  0.00  0.00           C+0
HETATM  129  N   UNK     0      -5.156  -0.824  -2.751  0.00  0.00           N+0
HETATM  130  C   UNK     0       0.315   1.872  -2.981  0.00  0.00           C+0
HETATM  131  C   UNK     0       0.296   2.994  -1.923  0.00  0.00           C+0
HETATM  132  C   UNK     0       1.654   1.901  -3.635  0.00  0.00           C+0
HETATM  133  H   UNK     0       4.421  11.659  -3.627  0.00  0.00           H+0
HETATM  134  H   UNK     0       2.615  11.845  -3.852  0.00  0.00           H+0
HETATM  135  H   UNK     0       3.272  10.876  -2.492  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.559  10.177  -5.502  0.00  0.00           H+0
HETATM  137  H   UNK     0       4.237   9.276  -4.037  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.296   9.914  -4.400  0.00  0.00           H+0
HETATM  139  H   UNK     0       1.893   7.780  -2.557  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.582   9.553  -2.118  0.00  0.00           H+0
HETATM  141  H   UNK     0       3.232   8.899  -2.329  0.00  0.00           H+0
HETATM  142  H   UNK     0       2.379   8.209  -6.048  0.00  0.00           H+0
HETATM  143  H   UNK     0       4.108   7.386  -4.486  0.00  0.00           H+0
HETATM  144  H   UNK     0       0.228   7.188  -4.229  0.00  0.00           H+0
HETATM  145  H   UNK     0      -1.735   6.834  -7.059  0.00  0.00           H+0
HETATM  146  H   UNK     0      -0.727   4.618  -5.268  0.00  0.00           H+0
HETATM  147  H   UNK     0      -2.355   4.706  -5.939  0.00  0.00           H+0
HETATM  148  H   UNK     0      -1.503   5.895  -2.365  0.00  0.00           H+0
HETATM  149  H   UNK     0      -2.803   4.832  -2.970  0.00  0.00           H+0
HETATM  150  H   UNK     0       0.419   4.962  -7.922  0.00  0.00           H+0
HETATM  151  H   UNK     0      -0.221   2.998  -9.050  0.00  0.00           H+0
HETATM  152  H   UNK     0      -2.307   4.089 -11.016  0.00  0.00           H+0
HETATM  153  H   UNK     0      -0.745   4.942 -10.820  0.00  0.00           H+0
HETATM  154  H   UNK     0      -1.199   2.092 -11.914  0.00  0.00           H+0
HETATM  155  H   UNK     0      -0.561   3.539 -12.748  0.00  0.00           H+0
HETATM  156  H   UNK     0       0.880   2.361 -10.291  0.00  0.00           H+0
HETATM  157  H   UNK     0       1.337   3.736 -11.304  0.00  0.00           H+0
HETATM  158  H   UNK     0       1.294   1.614 -13.124  0.00  0.00           H+0
HETATM  159  H   UNK     0       3.664   0.669 -10.010  0.00  0.00           H+0
HETATM  160  H   UNK     0       4.983   1.791 -12.006  0.00  0.00           H+0
HETATM  161  H   UNK     0       4.116   1.379 -13.484  0.00  0.00           H+0
HETATM  162  H   UNK     0      -3.167   2.827  -9.131  0.00  0.00           H+0
HETATM  163  H   UNK     0      -2.896  -0.732  -9.929  0.00  0.00           H+0
HETATM  164  H   UNK     0      -5.031  -0.826  -8.534  0.00  0.00           H+0
HETATM  165  H   UNK     0      -4.992   0.111 -10.014  0.00  0.00           H+0
HETATM  166  H   UNK     0      -4.749   1.473  -7.263  0.00  0.00           H+0
HETATM  167  H   UNK     0      -5.059   2.223  -8.847  0.00  0.00           H+0
HETATM  168  H   UNK     0      -7.101   1.211  -9.135  0.00  0.00           H+0
HETATM  169  H   UNK     0      -7.024   0.397  -7.474  0.00  0.00           H+0
HETATM  170  H   UNK     0      -7.563   3.164  -8.052  0.00  0.00           H+0
HETATM  171  H   UNK     0      -6.095   4.661  -6.772  0.00  0.00           H+0
HETATM  172  H   UNK     0      -5.694   1.944  -4.436  0.00  0.00           H+0
HETATM  173  H   UNK     0      -6.691   0.828  -5.403  0.00  0.00           H+0
HETATM  174  H   UNK     0      -2.454  -1.949  -8.100  0.00  0.00           H+0
HETATM  175  H   UNK     0      -0.160  -1.266  -6.184  0.00  0.00           H+0
HETATM  176  H   UNK     0      -1.637  -1.952  -5.431  0.00  0.00           H+0
HETATM  177  H   UNK     0      -1.466   0.798  -4.703  0.00  0.00           H+0
HETATM  178  H   UNK     0      -1.314   0.715  -2.292  0.00  0.00           H+0
HETATM  179  H   UNK     0       0.944   0.668  -0.672  0.00  0.00           H+0
HETATM  180  H   UNK     0       0.072  -1.716   1.171  0.00  0.00           H+0
HETATM  181  H   UNK     0       1.428   0.066   1.212  0.00  0.00           H+0
HETATM  182  H   UNK     0       2.253  -1.310   1.908  0.00  0.00           H+0
HETATM  183  H   UNK     0       3.888  -1.420   0.288  0.00  0.00           H+0
HETATM  184  H   UNK     0       3.734   1.545   0.737  0.00  0.00           H+0
HETATM  185  H   UNK     0       3.350   0.571   2.148  0.00  0.00           H+0
HETATM  186  H   UNK     0       4.926   0.296   1.312  0.00  0.00           H+0
HETATM  187  H   UNK     0       3.000  -0.483  -1.978  0.00  0.00           H+0
HETATM  188  H   UNK     0       3.176   1.169  -1.123  0.00  0.00           H+0
HETATM  189  H   UNK     0       4.512   0.059  -1.272  0.00  0.00           H+0
HETATM  190  H   UNK     0       1.985  -3.542  -0.280  0.00  0.00           H+0
HETATM  191  H   UNK     0       1.967  -5.730   1.042  0.00  0.00           H+0
HETATM  192  H   UNK     0      -1.014  -6.490   1.018  0.00  0.00           H+0
HETATM  193  H   UNK     0       0.346  -7.594   0.968  0.00  0.00           H+0
HETATM  194  H   UNK     0      -0.469  -7.458  -1.223  0.00  0.00           H+0
HETATM  195  H   UNK     0       1.113  -6.594  -1.164  0.00  0.00           H+0
HETATM  196  H   UNK     0      -1.078  -5.039  -3.510  0.00  0.00           H+0
HETATM  197  H   UNK     0       0.650  -4.935  -3.058  0.00  0.00           H+0
HETATM  198  H   UNK     0       0.126  -5.661   3.405  0.00  0.00           H+0
HETATM  199  H   UNK     0       2.351  -8.212   4.722  0.00  0.00           H+0
HETATM  200  H   UNK     0       1.822  -7.135   6.680  0.00  0.00           H+0
HETATM  201  H   UNK     0       1.366  -5.558   5.806  0.00  0.00           H+0
HETATM  202  H   UNK     0      -1.064  -5.740   6.404  0.00  0.00           H+0
HETATM  203  H   UNK     0       4.379  -6.958   4.003  0.00  0.00           H+0
HETATM  204  H   UNK     0       6.413  -6.384   5.499  0.00  0.00           H+0
HETATM  205  H   UNK     0       6.089  -4.171   7.344  0.00  0.00           H+0
HETATM  206  H   UNK     0       5.566  -5.797   7.933  0.00  0.00           H+0
HETATM  207  H   UNK     0       7.281  -5.493   7.363  0.00  0.00           H+0
HETATM  208  H   UNK     0       4.916  -4.515   4.237  0.00  0.00           H+0
HETATM  209  H   UNK     0       4.788  -2.754   3.640  0.00  0.00           H+0
HETATM  210  H   UNK     0       7.570  -1.841   2.706  0.00  0.00           H+0
HETATM  211  H   UNK     0       6.027  -1.755   1.868  0.00  0.00           H+0
HETATM  212  H   UNK     0       8.371  -4.357   3.141  0.00  0.00           H+0
HETATM  213  H   UNK     0       8.504  -6.605   2.204  0.00  0.00           H+0
HETATM  214  H   UNK     0       6.834  -7.294   0.516  0.00  0.00           H+0
HETATM  215  H   UNK     0       5.105  -5.735  -0.149  0.00  0.00           H+0
HETATM  216  H   UNK     0       4.943  -3.520   0.766  0.00  0.00           H+0
HETATM  217  H   UNK     0       6.312  -0.289   4.483  0.00  0.00           H+0
HETATM  218  H   UNK     0       3.813   1.187   4.766  0.00  0.00           H+0
HETATM  219  H   UNK     0       5.424   0.246   7.222  0.00  0.00           H+0
HETATM  220  H   UNK     0       5.893   1.208   5.836  0.00  0.00           H+0
HETATM  221  H   UNK     0       5.790   2.449   7.782  0.00  0.00           H+0
HETATM  222  H   UNK     0       3.815   1.252   8.863  0.00  0.00           H+0
HETATM  223  H   UNK     0       4.091   2.986   9.124  0.00  0.00           H+0
HETATM  224  H   UNK     0       2.749   2.542   8.027  0.00  0.00           H+0
HETATM  225  H   UNK     0       5.419   3.407   5.597  0.00  0.00           H+0
HETATM  226  H   UNK     0       3.606   3.425   5.873  0.00  0.00           H+0
HETATM  227  H   UNK     0       4.734   4.354   6.949  0.00  0.00           H+0
HETATM  228  H   UNK     0       2.360   0.435   7.259  0.00  0.00           H+0
HETATM  229  H   UNK     0      -0.335   1.218   5.700  0.00  0.00           H+0
HETATM  230  H   UNK     0      -1.335   0.156   7.505  0.00  0.00           H+0
HETATM  231  H   UNK     0       0.194   1.010   7.848  0.00  0.00           H+0
HETATM  232  H   UNK     0      -0.196  -0.750   9.305  0.00  0.00           H+0
HETATM  233  H   UNK     0       1.280  -1.191   8.472  0.00  0.00           H+0
HETATM  234  H   UNK     0      -1.549  -2.269   8.184  0.00  0.00           H+0
HETATM  235  H   UNK     0      -0.195  -2.856   7.095  0.00  0.00           H+0
HETATM  236  H   UNK     0       0.890  -2.901   9.753  0.00  0.00           H+0
HETATM  237  H   UNK     0      -1.978  -5.811   9.162  0.00  0.00           H+0
HETATM  238  H   UNK     0       1.314  -5.227  10.476  0.00  0.00           H+0
HETATM  239  H   UNK     0      -0.088  -6.289  10.706  0.00  0.00           H+0
HETATM  240  H   UNK     0      -0.714  -1.656   4.981  0.00  0.00           H+0
HETATM  241  H   UNK     0      -3.933  -0.418   4.308  0.00  0.00           H+0
HETATM  242  H   UNK     0      -2.167  -1.823   2.127  0.00  0.00           H+0
HETATM  243  H   UNK     0      -3.903  -1.889   2.332  0.00  0.00           H+0
HETATM  244  H   UNK     0      -1.954  -3.238   4.277  0.00  0.00           H+0
HETATM  245  H   UNK     0      -3.077  -3.893   3.011  0.00  0.00           H+0
HETATM  246  H   UNK     0      -4.987  -3.264   4.101  0.00  0.00           H+0
HETATM  247  H   UNK     0      -4.088  -2.417   5.496  0.00  0.00           H+0
HETATM  248  H   UNK     0      -3.684  -4.584   6.400  0.00  0.00           H+0
HETATM  249  H   UNK     0      -4.620  -6.585   2.925  0.00  0.00           H+0
HETATM  250  H   UNK     0      -4.343  -7.284   6.156  0.00  0.00           H+0
HETATM  251  H   UNK     0      -3.325  -7.661   4.745  0.00  0.00           H+0
HETATM  252  H   UNK     0      -4.234  -0.023   1.899  0.00  0.00           H+0
HETATM  253  H   UNK     0      -3.323   3.261   0.638  0.00  0.00           H+0
HETATM  254  H   UNK     0      -5.575   2.942  -0.097  0.00  0.00           H+0
HETATM  255  H   UNK     0      -5.941   1.801   1.280  0.00  0.00           H+0
HETATM  256  H   UNK     0      -5.327   3.675   2.836  0.00  0.00           H+0
HETATM  257  H   UNK     0      -5.147   5.912   1.485  0.00  0.00           H+0
HETATM  258  H   UNK     0      -3.626   4.996   1.702  0.00  0.00           H+0
HETATM  259  H   UNK     0      -4.605   4.918   0.134  0.00  0.00           H+0
HETATM  260  H   UNK     0      -6.973   5.397   1.575  0.00  0.00           H+0
HETATM  261  H   UNK     0      -7.647   3.805   2.154  0.00  0.00           H+0
HETATM  262  H   UNK     0      -7.163   4.068   0.436  0.00  0.00           H+0
HETATM  263  H   UNK     0      -2.358   1.396  -0.439  0.00  0.00           H+0
HETATM  264  H   UNK     0      -3.527   0.413  -3.032  0.00  0.00           H+0
HETATM  265  H   UNK     0      -3.251  -0.963  -1.894  0.00  0.00           H+0
HETATM  266  H   UNK     0      -4.820  -1.679  -3.266  0.00  0.00           H+0
HETATM  267  H   UNK     0      -5.788  -1.093  -1.955  0.00  0.00           H+0
HETATM  268  H   UNK     0      -0.407   2.287  -3.773  0.00  0.00           H+0
HETATM  269  H   UNK     0       0.028   3.973  -2.372  0.00  0.00           H+0
HETATM  270  H   UNK     0      -0.430   2.731  -1.122  0.00  0.00           H+0
HETATM  271  H   UNK     0       1.276   3.112  -1.434  0.00  0.00           H+0
HETATM  272  H   UNK     0       1.968   0.998  -4.155  0.00  0.00           H+0
HETATM  273  H   UNK     0       1.632   2.704  -4.441  0.00  0.00           H+0
HETATM  274  H   UNK     0       2.405   2.324  -2.917  0.00  0.00           H+0
CONECT    1    2  133  134  135                                             
CONECT    2    1    3  136  137                                             
CONECT    3    2    4    5  138                                             
CONECT    4    3  139  140  141                                             
CONECT    5    3    6    8  142                                             
CONECT    6    5    7  143                                                  
CONECT    7    6                                                            
CONECT    8    5    9  144                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16  145                                             
CONECT   12   11   13  146  147                                             
CONECT   13   12   14   15                                                  
CONECT   14   13  148  149                                                  
CONECT   15   13                                                            
CONECT   16   11   17  150                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27  151                                             
CONECT   20   19   21  152  153                                             
CONECT   21   20   22  154  155                                             
CONECT   22   21   23  156  157                                             
CONECT   23   22   24  158                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24  159                                                       
CONECT   26   24  160  161                                                  
CONECT   27   19   28  162                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38  163                                             
CONECT   31   30   32  164  165                                             
CONECT   32   31   33  166  167                                             
CONECT   33   32   34  168  169                                             
CONECT   34   33   35  170                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35  171                                                       
CONECT   37   35  172  173                                                  
CONECT   38   30   39  174                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  175  176                                             
CONECT   42   41   43  177                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  130  178                                             
CONECT   46   45   47  179                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54  180                                             
CONECT   50   49   51  181  182                                             
CONECT   51   50   52   53  183                                             
CONECT   52   51  184  185  186                                             
CONECT   53   51  187  188  189                                             
CONECT   54   49   55  190                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   63  191                                             
CONECT   58   57   59  192  193                                             
CONECT   59   58   60  194  195                                             
CONECT   60   59   61   62                                                  
CONECT   61   60  196  197                                                  
CONECT   62   60                                                            
CONECT   63   57   64  198                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   71  199                                             
CONECT   67   66   68  200  201                                             
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68  202                                                       
CONECT   71   66   72  203                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76  204                                             
CONECT   75   74  205  206  207                                             
CONECT   76   74   77  208                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   87  209                                             
CONECT   80   79   81  210  211                                             
CONECT   81   80   82   86                                                  
CONECT   82   81   83  212                                                  
CONECT   83   82   84  213                                                  
CONECT   84   83   85  214                                                  
CONECT   85   84   86  215                                                  
CONECT   86   85   81  216                                                  
CONECT   87   79   88  217                                                  
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91   95  218                                             
CONECT   91   90   92  219  220                                             
CONECT   92   91   93   94  221                                             
CONECT   93   92  222  223  224                                             
CONECT   94   92  225  226  227                                             
CONECT   95   90   96  228                                                  
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96   99  106  229                                             
CONECT   99   98  100  230  231                                             
CONECT  100   99  101  232  233                                             
CONECT  101  100  102  234  235                                             
CONECT  102  101  103  236                                                  
CONECT  103  102  104  105                                                  
CONECT  104  103  237                                                       
CONECT  105  103  238  239                                                  
CONECT  106   98  107  240                                                  
CONECT  107  106  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107  110  117  241                                             
CONECT  110  109  111  242  243                                             
CONECT  111  110  112  244  245                                             
CONECT  112  111  113  246  247                                             
CONECT  113  112  114  248                                                  
CONECT  114  113  115  116                                                  
CONECT  115  114  249                                                       
CONECT  116  114  250  251                                                  
CONECT  117  109  118  252                                                  
CONECT  118  117  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118  121  125  253                                             
CONECT  121  120  122  254  255                                             
CONECT  122  121  123  124  256                                             
CONECT  123  122  257  258  259                                             
CONECT  124  122  260  261  262                                             
CONECT  125  120  126  263                                                  
CONECT  126  125  127  128                                                  
CONECT  127  126                                                            
CONECT  128  126  129  264  265                                             
CONECT  129  128  266  267                                                  
CONECT  130   45  131  132  268                                             
CONECT  131  130  269  270  271                                             
CONECT  132  130  272  273  274                                             
CONECT  133    1                                                            
CONECT  134    1                                                            
CONECT  135    1                                                            
CONECT  136    2                                                            
CONECT  137    2                                                            
CONECT  138    3                                                            
CONECT  139    4                                                            
CONECT  140    4                                                            
CONECT  141    4                                                            
CONECT  142    5                                                            
CONECT  143    6                                                            
CONECT  144    8                                                            
CONECT  145   11                                                            
CONECT  146   12                                                            
CONECT  147   12                                                            
CONECT  148   14                                                            
CONECT  149   14                                                            
CONECT  150   16                                                            
CONECT  151   19                                                            
CONECT  152   20                                                            
CONECT  153   20                                                            
CONECT  154   21                                                            
CONECT  155   21                                                            
CONECT  156   22                                                            
CONECT  157   22                                                            
CONECT  158   23                                                            
CONECT  159   25                                                            
CONECT  160   26                                                            
CONECT  161   26                                                            
CONECT  162   27                                                            
CONECT  163   30                                                            
CONECT  164   31                                                            
CONECT  165   31                                                            
CONECT  166   32                                                            
CONECT  167   32                                                            
CONECT  168   33                                                            
CONECT  169   33                                                            
CONECT  170   34                                                            
CONECT  171   36                                                            
CONECT  172   37                                                            
CONECT  173   37                                                            
CONECT  174   38                                                            
CONECT  175   41                                                            
CONECT  176   41                                                            
CONECT  177   42                                                            
CONECT  178   45                                                            
CONECT  179   46                                                            
CONECT  180   49                                                            
CONECT  181   50                                                            
CONECT  182   50                                                            
CONECT  183   51                                                            
CONECT  184   52                                                            
CONECT  185   52                                                            
CONECT  186   52                                                            
CONECT  187   53                                                            
CONECT  188   53                                                            
CONECT  189   53                                                            
CONECT  190   54                                                            
CONECT  191   57                                                            
CONECT  192   58                                                            
CONECT  193   58                                                            
CONECT  194   59                                                            
CONECT  195   59                                                            
CONECT  196   61                                                            
CONECT  197   61                                                            
CONECT  198   63                                                            
CONECT  199   66                                                            
CONECT  200   67                                                            
CONECT  201   67                                                            
CONECT  202   70                                                            
CONECT  203   71                                                            
CONECT  204   74                                                            
CONECT  205   75                                                            
CONECT  206   75                                                            
CONECT  207   75                                                            
CONECT  208   76                                                            
CONECT  209   79                                                            
CONECT  210   80                                                            
CONECT  211   80                                                            
CONECT  212   82                                                            
CONECT  213   83                                                            
CONECT  214   84                                                            
CONECT  215   85                                                            
CONECT  216   86                                                            
CONECT  217   87                                                            
CONECT  218   90                                                            
CONECT  219   91                                                            
CONECT  220   91                                                            
CONECT  221   92                                                            
CONECT  222   93                                                            
CONECT  223   93                                                            
CONECT  224   93                                                            
CONECT  225   94                                                            
CONECT  226   94                                                            
CONECT  227   94                                                            
CONECT  228   95                                                            
CONECT  229   98                                                            
CONECT  230   99                                                            
CONECT  231   99                                                            
CONECT  232  100                                                            
CONECT  233  100                                                            
CONECT  234  101                                                            
CONECT  235  101                                                            
CONECT  236  102                                                            
CONECT  237  104                                                            
CONECT  238  105                                                            
CONECT  239  105                                                            
CONECT  240  106                                                            
CONECT  241  109                                                            
CONECT  242  110                                                            
CONECT  243  110                                                            
CONECT  244  111                                                            
CONECT  245  111                                                            
CONECT  246  112                                                            
CONECT  247  112                                                            
CONECT  248  113                                                            
CONECT  249  115                                                            
CONECT  250  116                                                            
CONECT  251  116                                                            
CONECT  252  117                                                            
CONECT  253  120                                                            
CONECT  254  121                                                            
CONECT  255  121                                                            
CONECT  256  122                                                            
CONECT  257  123                                                            
CONECT  258  123                                                            
CONECT  259  123                                                            
CONECT  260  124                                                            
CONECT  261  124                                                            
CONECT  262  124                                                            
CONECT  263  125                                                            
CONECT  264  128                                                            
CONECT  265  128                                                            
CONECT  266  129                                                            
CONECT  267  129                                                            
CONECT  268  130                                                            
CONECT  269  131                                                            
CONECT  270  131                                                            
CONECT  271  131                                                            
CONECT  272  132                                                            
CONECT  273  132                                                            
CONECT  274  132                                                            
MASTER        0    0    0    0    0    0    0    0  274    0  548    0
END

RDKit          3D

274274  0  0  0  0  0  0  0  0999 V2000
    3.4341   11.1517   -3.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    9.9248   -4.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    9.1991   -4.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1804    8.8482   -2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    7.9500   -4.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0837    6.9745   -4.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    5.8456   -4.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    7.2998   -5.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    6.8571   -6.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    7.0996   -7.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    6.1631   -6.7152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5397    5.3268   -5.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    6.1486   -4.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    5.5825   -3.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    7.3773   -4.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    5.1345   -7.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    4.4501   -8.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    4.6257   -8.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    3.3969   -9.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1991    3.9714  -10.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    2.9860  -11.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    2.7332  -11.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    1.8963  -12.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.4628  -11.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.0052  -10.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    1.5469  -12.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    2.3635   -9.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    1.0071   -9.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.5581   -9.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -0.0515   -8.9302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5105    0.1313   -8.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469    1.2533   -8.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    1.1976   -8.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792    2.5233   -7.5228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    2.7560   -6.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    3.9643   -6.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543    1.7625   -5.2829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -0.9517   -7.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.3142   -6.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    0.9424   -6.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -1.0151   -5.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -0.1373   -4.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.4375   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.4357   -3.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    0.6040   -2.4538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3891    0.0229   -1.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -1.3159   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -2.0655   -1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -1.7770    0.3812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9579   -0.8818    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.5243    0.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8785    0.5110    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.0413   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -3.1904    0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -4.1477    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -3.6973    2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -5.5450    1.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0798   -6.5287    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -6.5415   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -5.3744   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -5.0908   -2.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -4.6621   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -5.9387    2.8370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -6.6429    3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -6.9135    2.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -7.1309    4.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4611   -6.6630    5.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -7.1840    5.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -7.9942    4.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -6.7350    6.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -6.7269    4.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -6.0570    5.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -5.7314    6.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487   -5.6385    5.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2155   -5.2608    7.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -4.4303    5.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -3.2092    4.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value

Source

(3S)-3-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-(C-hydroxycarbonimidoyl)-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}propanoate

Generator

Chemical Formula

C₈₂H₁₄₂N₃₀O₂₀

Average Mass

1868.2280 Da

Monoisotopic Mass

1867.10167 Da

IUPAC Name

(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-({[(4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(C)C)C=O

InChI Identifier

InChI=1S/C82H142N30O20/c1-12-45(10)59(40-113)111-75(129)57(36-61(85)115)110-70(124)51(25-19-31-97-82(92)93)102-67(121)48(22-16-28-94-79(86)87)100-63(117)39-98-78(132)65(44(8)9)112-77(131)55(34-43(6)7)108-71(125)52(26-27-60(84)114)105-76(130)58(37-64(118)119)106-66(120)46(11)99-72(126)56(35-47-20-14-13-15-21-47)109-74(128)54(33-42(4)5)107-69(123)50(24-18-30-96-81(90)91)103-68(122)49(23-17-29-95-80(88)89)104-73(127)53(32-41(2)3)101-62(116)38-83/h13-15,20-21,40-46,48-59,65H,12,16-19,22-39,83H2,1-11H3,(H2,84,114)(H2,85,115)(H,98,132)(H,99,126)(H,100,117)(H,101,116)(H,102,121)(H,103,122)(H,104,127)(H,105,130)(H,106,120)(H,107,123)(H,108,125)(H,109,128)(H,110,124)(H,111,129)(H,112,131)(H,118,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,65-/m0/s1

InChI Key

NLWVIEFILMVVQV-OBXQOZEMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mycobacterium	NPAtlas	24684906

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-11	ChemAxon
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	12.51	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	31	ChemAxon
Polar Surface Area	850.67 Å²	ChemAxon
Rotatable Bond Count	65	ChemAxon
Refractivity	518.49 m³·mol⁻¹	ChemAxon
Polarizability	195.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001002

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

53601836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102602724

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gavrish E, Sit CS, Cao S, Kandror O, Spoering A, Peoples A, Ling L, Fetterman A, Hughes D, Bissell A, Torrey H, Akopian T, Mueller A, Epstein S, Goldberg A, Clardy J, Lewis K: Lassomycin, a ribosomally synthesized cyclic peptide, kills mycobacterium tuberculosis by targeting the ATP-dependent protease ClpC1P1P2. Chem Biol. 2014 Apr 24;21(4):509-518. doi: 10.1016/j.chembiol.2014.01.014. Epub 2014 Mar 27. [PubMed:24684906 ]

Showing NP-Card for Lassomycin (NP0012682)

MOL for NP0012682 (Lassomycin)

3D MOL for NP0012682 (Lassomycin)

3D SDF for NP0012682 (Lassomycin)

3D-SDF for NP0012682 (Lassomycin)

PDB for NP0012682 (Lassomycin)

3D PDB for NP0012682 (Lassomycin)

SMILES for NP0012682 (Lassomycin)

INCHI for NP0012682 (Lassomycin)

Structure for NP0012682 (Lassomycin)

3D Structure for NP0012682 (Lassomycin)