NP-MRD: Showing NP-Card for Pacidamycin D (NP0003617)

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Record Information

Version

1.0

Created at

2020-12-09 00:48:59 UTC

Updated at

2021-07-15 16:46:54 UTC

NP-MRD ID

NP0003617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pacidamycin D

Provided By

NPAtlas

Description

Pacidamycin D is found in Streptomyces coeruleorubidus and Streptomyces coeruleorubidus NRRL 18370. It was first documented in 2000 (PMID: 11217807). Based on a literature review very few articles have been published on 2-{[(1-{[2-(2-amino-N-methylpropanamido)-1-({[(2Z)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]amino}-3-(1H-indol-3-yl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

 92 95  0  0  0  0            999 V2000
    1.7651    4.3289   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    4.6707    1.4390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9810    4.6844    1.8685 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8365    3.5890    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    2.6111    2.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    3.4383    2.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    4.5997    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    2.0533    2.1717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4426    1.9001    3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    1.7099    1.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2461    2.0707    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    1.2371   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.0766   -0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    1.5179   -2.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8781    3.0130   -2.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    1.0195   -3.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.2242   -3.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -0.6668   -4.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    0.4293   -3.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -0.3291   -4.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3357   -1.0632   -3.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5502   -1.8166   -3.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -3.1208   -4.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -3.3619   -4.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -2.2505   -4.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162   -1.9505   -4.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734   -0.6900   -3.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2798   -3.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.0329   -3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -1.2886   -3.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    0.6070   -5.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    1.6454   -5.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    0.3789   -5.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    1.8470    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    2.9467    2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    0.6161    2.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723    0.1350    3.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -1.1343    4.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.7853    5.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9788   -3.2028    5.0935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6710   -4.1859    5.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -3.3438    3.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0110   -4.4408    3.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -5.6735    3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -6.7360    2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -6.5249    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -7.4469    1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -5.2307    1.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -4.3018    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -3.1050    2.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -2.1305    3.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    4.4014   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    5.0510   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    3.2728   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    5.6776    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    3.7817    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    5.3421    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    5.2364    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    4.5234    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    5.2903    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    1.3323    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    2.6047    4.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.8807    3.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    2.1959    3.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    0.5268    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    3.0199   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    1.0555   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    3.5776   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    3.2034   -3.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    3.3826   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.7464   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    1.2291   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -1.0806   -5.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.9092   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.4400   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -3.8588   -4.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189   -4.2637   -4.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752   -2.6660   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6549   -0.4313   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    1.2873   -3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    0.6829   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.1720   -5.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -0.1855    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    0.8382    4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916   -1.3336    6.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6313   -1.9411    4.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   -3.0310    5.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -4.3081    5.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782   -3.0458    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -5.8364    3.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450   -7.7126    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -5.0846    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 51  1  0  0  0  0
 30 22  1  0  0  0  0
 51 38  1  0  0  0  0
 30 25  1  0  0  0  0
 49 43  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  6  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  6  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 10 65  1  6  0  0  0
 11 66  1  0  0  0  0
 14 67  1  6  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 16 71  1  0  0  0  0
 19 72  1  0  0  0  0
 20 73  1  6  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 81  1  0  0  0  0
 33 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 40 87  1  1  0  0  0
 41 88  1  0  0  0  0
 42 89  1  6  0  0  0
 44 90  1  0  0  0  0
 45 91  1  0  0  0  0
 48 92  1  0  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    1.7651    4.3289   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    4.6707    1.4390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9810    4.6844    1.8685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    3.5890    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    2.6111    2.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    3.4383    2.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    4.5997    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    2.0533    2.1717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4426    1.9001    3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    1.7099    1.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2461    2.0707    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    1.2371   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.0766   -0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    1.5179   -2.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8781    3.0130   -2.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    1.0195   -3.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.2242   -3.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -0.6668   -4.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    0.4293   -3.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -0.3291   -4.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3357   -1.0632   -3.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502   -1.8166   -3.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -3.1208   -4.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -3.3619   -4.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -2.2505   -4.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162   -1.9505   -4.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734   -0.6900   -3.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2798   -3.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.0329   -3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -1.2886   -3.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    0.6070   -5.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    1.6454   -5.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    0.3789   -5.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    1.8470    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    2.9467    2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    0.6161    2.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723    0.1350    3.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -1.1343    4.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.7853    5.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -3.2028    5.0935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6710   -4.1859    5.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -3.3438    3.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0110   -4.4408    3.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -5.6735    3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -6.7360    2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -6.5249    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -7.4469    1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -5.2307    1.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -4.3018    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -3.1050    2.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -2.1305    3.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    4.4014   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    5.0510   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    3.2728   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    5.6776    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117103D          

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M  END
> <DATABASE_ID>
NP0003617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(\[H])=C1/O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])C1([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N9O10/c1-15(33)28(46)40(4)17(3)25(27(45)35-14-19-12-23(42)29(51-19)41-10-9-24(43)38-32(41)50)39-26(44)16(2)36-31(49)37-22(30(47)48)11-18-13-34-21-8-6-5-7-20(18)21/h5-10,13-17,22-23,25,29,34,42H,11-12,33H2,1-4H3,(H,35,45)(H,39,44)(H,47,48)(H2,36,37,49)(H,38,43,50)/b19-14-/t15-,16+,17-,22+,23+,25-,29+/m0/s1

> <INCHI_KEY>
PBFVZISIBPPZNE-RGEXLXHISA-N

> <FORMULA>
C32H41N9O10

> <MOLECULAR_WEIGHT>
711.733

> <EXACT_MASS>
711.297638556

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.30830935470773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({[(1R)-1-{[(1S,2S)-2-[(2S)-2-amino-N-methylpropanamido]-1-({[(2Z,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-4.978775345604563

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.719048889305158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5884979093628107

> <JCHEM_PKA_STRONGEST_BASIC>
8.360805673987864

> <JCHEM_POLAR_SURFACE_AREA>
277.62

> <JCHEM_REFRACTIVITY>
177.61400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({[(1R)-1-{[(1S,2S)-2-[(2S)-2-amino-N-methylpropanamido]-1-({[(2Z,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    1.7651    4.3289   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    4.6707    1.4390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9810    4.6844    1.8685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    3.5890    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    2.6111    2.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    3.4383    2.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    4.5997    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    2.0533    2.1717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4426    1.9001    3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    1.7099    1.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2461    2.0707    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    1.2371   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.0766   -0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    1.5179   -2.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8781    3.0130   -2.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    1.0195   -3.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.2242   -3.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -0.6668   -4.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    0.4293   -3.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -0.3291   -4.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3357   -1.0632   -3.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502   -1.8166   -3.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -3.1208   -4.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -3.3619   -4.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -2.2505   -4.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162   -1.9505   -4.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734   -0.6900   -3.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2798   -3.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.0329   -3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -1.2886   -3.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    0.6070   -5.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    1.6454   -5.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    0.3789   -5.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    1.8470    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    2.9467    2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    0.6161    2.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723    0.1350    3.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -1.1343    4.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.7853    5.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -3.2028    5.0935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6710   -4.1859    5.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -3.3438    3.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0110   -4.4408    3.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -5.6735    3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -6.7360    2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -6.5249    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -7.4469    1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -5.2307    1.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -4.3018    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -3.1050    2.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -2.1305    3.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    4.4014   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    5.0510   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    3.2728   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    5.6776    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    3.7817    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    5.3421    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    5.2364    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    4.5234    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    5.2903    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    1.3323    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    2.6047    4.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.8807    3.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    2.1959    3.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    0.5268    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    3.0199   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    1.0555   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    3.5776   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    3.2034   -3.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    3.3826   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.7464   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    1.2291   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -1.0806   -5.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.9092   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.4400   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -3.8588   -4.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189   -4.2637   -4.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752   -2.6660   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6549   -0.4313   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    1.2873   -3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    0.6829   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.1720   -5.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -0.1855    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    0.8382    4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916   -1.3336    6.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6313   -1.9411    4.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   -3.0310    5.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -4.3081    5.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782   -3.0458    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -5.8364    3.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450   -7.7126    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -5.0846    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 31 33  1  0
 10 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 42 51  1  0
 30 22  1  0
 51 38  1  0
 30 25  1  0
 49 43  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  6
  3 56  1  0
  3 57  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  6
  9 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  6
 11 66  1  0
 14 67  1  6
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 19 72  1  0
 20 73  1  6
 21 74  1  0
 21 75  1  0
 23 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 33 82  1  0
 36 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  1
 41 88  1  0
 42 89  1  6
 44 90  1  0
 45 91  1  0
 48 92  1  0
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       1.765   4.329  -0.107  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.589   4.671   1.439  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.981   4.684   1.869  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.837   3.589   2.006  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.601   2.611   2.500  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.568   3.438   2.091  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.349   4.600   1.883  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.022   2.053   2.172  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.443   1.900   3.679  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.204   1.710   1.345  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.246   2.071   0.031  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.839   1.237  -1.058  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.400   0.077  -0.723  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.852   1.518  -2.486  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.878   3.013  -2.777  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.654   1.020  -3.034  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.124   0.224  -3.814  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.223  -0.667  -4.607  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.556   0.429  -3.715  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.543  -0.329  -4.431  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.336  -1.063  -3.432  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.550  -1.817  -3.747  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.736  -3.121  -4.141  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.078  -3.362  -4.319  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.785  -2.251  -4.045  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.116  -1.950  -4.008  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.573  -0.690  -3.638  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.664   0.280  -3.293  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.310  -0.033  -3.326  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.848  -1.289  -3.693  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.253   0.607  -5.309  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.682   1.645  -5.774  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.586   0.379  -5.675  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.561   1.847   2.205  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.894   2.947   2.061  0.00  0.00           O+0
HETATM   36  N   UNK     0      -3.717   0.616   2.740  0.00  0.00           N+0
HETATM   37  C   UNK     0      -4.672   0.135   3.698  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.689  -1.134   4.036  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.630  -1.785   5.035  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.979  -3.203   5.093  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.671  -4.186   5.638  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.649  -3.344   3.644  0.00  0.00           C+0
HETATM   43  N   UNK     0      -4.011  -4.441   3.069  0.00  0.00           N+0
HETATM   44  C   UNK     0      -4.526  -5.673   3.117  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.894  -6.736   2.454  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.748  -6.525   1.742  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.154  -7.447   1.129  0.00  0.00           O+0
HETATM   48  N   UNK     0      -2.204  -5.231   1.682  0.00  0.00           N+0
HETATM   49  C   UNK     0      -2.892  -4.302   2.362  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.355  -3.105   2.296  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.817  -2.131   3.499  0.00  0.00           O+0
HETATM   52  H   UNK     0       0.750   4.401  -0.479  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.411   5.051  -0.593  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.110   3.273  -0.149  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.191   5.678   1.439  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.377   3.782   2.076  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.586   5.342   1.404  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.467   5.236   2.798  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.292   4.523   1.348  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.752   5.290   1.167  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.209   1.332   2.081  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.779   2.605   4.282  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.173   0.881   3.991  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.468   2.196   3.831  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.104   0.527   1.289  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.596   3.020  -0.337  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.791   1.056  -2.933  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.602   3.578  -2.208  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.853   3.203  -3.876  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.860   3.383  -2.431  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.150   1.746  -2.461  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.886   1.229  -3.084  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.929  -1.081  -5.054  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.608  -1.909  -3.028  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.412  -0.440  -2.490  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.970  -3.859  -4.313  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.519  -4.264  -4.593  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.875  -2.666  -4.261  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.655  -0.431  -3.620  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.955   1.287  -3.005  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.541   0.683  -3.067  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.205   1.172  -5.856  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.027  -0.186   2.459  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.380   0.838   4.132  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.592  -1.334   6.004  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.631  -1.941   4.606  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.028  -3.031   5.697  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.595  -4.308   5.444  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.578  -3.046   3.047  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.430  -5.836   3.706  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.345  -7.713   2.537  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.354  -5.085   1.138  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3    4   55                                             
CONECT    3    2   56   57                                                  
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   58   59   60                                             
CONECT    8    6    9   10   61                                             
CONECT    9    8   62   63   64                                             
CONECT   10    8   11   34   65                                             
CONECT   11   10   12   66                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   67                                             
CONECT   15   14   68   69   70                                             
CONECT   16   14   17   71                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   72                                                  
CONECT   20   19   21   31   73                                             
CONECT   21   20   22   74   75                                             
CONECT   22   21   23   30                                                  
CONECT   23   22   24   76                                                  
CONECT   24   23   25   77                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   78                                                  
CONECT   27   26   28   79                                                  
CONECT   28   27   29   80                                                  
CONECT   29   28   30   81                                                  
CONECT   30   29   22   25                                                  
CONECT   31   20   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   82                                                       
CONECT   34   10   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   83                                                  
CONECT   37   36   38   84                                                  
CONECT   38   37   39   51                                                  
CONECT   39   38   40   85   86                                             
CONECT   40   39   41   42   87                                             
CONECT   41   40   88                                                       
CONECT   42   40   43   51   89                                             
CONECT   43   42   44   49                                                  
CONECT   44   43   45   90                                                  
CONECT   45   44   46   91                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   92                                                  
CONECT   49   48   50   43                                                  
CONECT   50   49                                                            
CONECT   51   42   38                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   33                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   48                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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 24 25  1  0
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 29 30  2  0
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 31 32  2  0
 31 33  1  0
 10 34  1  0
 34 35  2  0
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 36 37  1  0
 37 38  2  0
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 39 40  1  0
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 43 44  1  0
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 46 47  2  0
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 48 49  1  0
 49 50  2  0
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 30 22  1  0
 51 38  1  0
 30 25  1  0
 49 43  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  6
  3 56  1  0
  3 57  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  6
  9 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  6
 11 66  1  0
 14 67  1  6
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 19 72  1  0
 20 73  1  6
 21 74  1  0
 21 75  1  0
 23 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 33 82  1  0
 36 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  1
 41 88  1  0
 42 89  1  6
 44 90  1  0
 45 91  1  0
 48 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[(1-{[2-(2-amino-N-methylpropanamido)-1-({[(2Z)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]amino}-3-(1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₃₂H₄₁N₉O₁₀

Average Mass

711.7330 Da

Monoisotopic Mass

711.29764 Da

IUPAC Name

(2R)-2-({[(1R)-1-{[(1S,2S)-2-[(2S)-2-amino-N-methylpropanamido]-1-({[(2Z,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2R)-2-({[(1R)-1-{[(1S,2S)-2-[(2S)-2-amino-N-methylpropanamido]-1-({[(2Z,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)N(C)C(C)C(NC(=O)C(C)NC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O)C(=O)N\C=C1\CC(O)C(O1)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C32H41N9O10/c1-15(33)28(46)40(4)17(3)25(27(45)35-14-19-12-23(42)29(51-19)41-10-9-24(43)38-32(41)50)39-26(44)16(2)36-31(49)37-22(30(47)48)11-18-13-34-21-8-6-5-7-20(18)21/h5-10,13-17,22-23,25,29,34,42H,11-12,33H2,1-4H3,(H,35,45)(H,39,44)(H,47,48)(H2,36,37,49)(H,38,43,50)/b19-14-

InChI Key

PBFVZISIBPPZNE-RGEXLXHISA-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
Streptomyces coeruleorubidus	NPAtlas	11217807
Streptomyces coeruleorubidus NRRL 18370	Bacteria	KNApSAcK

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	0.61	ALOGPS
logP	-5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	277.62 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.61 m³·mol⁻¹	ChemAxon
Polarizability	72.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013130

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8115649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9940029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fronko RM, Lee JC, Galazzo JG, Chamberland S, Malouin F, Lee MD: New pacidamycins produced by Streptomyces coeruleorubidus, NRRL 18370. J Antibiot (Tokyo). 2000 Dec;53(12):1405-10. doi: 10.7164/antibiotics.53.1405. [PubMed:11217807 ]

Showing NP-Card for Pacidamycin D (NP0003617)

MOL for NP0003617 (Pacidamycin D)

3D MOL for NP0003617 (Pacidamycin D)

3D SDF for NP0003617 (Pacidamycin D)

3D-SDF for NP0003617 (Pacidamycin D)

PDB for NP0003617 (Pacidamycin D)

3D PDB for NP0003617 (Pacidamycin D)

SMILES for NP0003617 (Pacidamycin D)

INCHI for NP0003617 (Pacidamycin D)

Structure for NP0003617 (Pacidamycin D)

3D Structure for NP0003617 (Pacidamycin D)