NP-MRD: Showing NP-Card for Myropeptin A1 (NP0020562)

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Record Information

Version

1.0

Created at

2021-01-06 05:58:04 UTC

Updated at

2021-07-15 17:34:00 UTC

NP-MRD ID

NP0020562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myropeptin A1

Provided By

NPAtlas

Description

Myropeptin A1 is found in Myrothecium and Paramyrothecium roridum. It was first documented in 2019 (PMID: 31497968). Based on a literature review very few articles have been published on Myropeptin A1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107523D          

283285  0  0  0  0            999 V2000
    9.0547   -5.6372    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089   -6.8714    1.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3652   -8.0661    0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2879   -8.4108   -0.7320 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8283   -9.5881   -1.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4363   -9.4077   -2.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4552   -8.2808   -3.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2708   -7.9813   -3.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0069   -7.6484   -3.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2998   -8.6768   -2.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0393   -8.0078   -1.8240 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3783   -9.0325   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269  -10.2365   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -8.5773    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -9.4654    1.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0947  -10.3744    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485  -10.2512    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0740   -7.4188    1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739   -8.8685    3.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344  -10.2007    4.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1030  -10.0185    5.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0353   -8.5735    5.5956 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0456   -7.9850    4.5713 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4021   -6.5635    4.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2543   -6.0323    3.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -4.6119    3.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1329   -3.9147    3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -4.0674    4.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -4.3920    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -5.3095    1.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -3.1491    1.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -2.7890   -0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0453   -2.8636    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -3.8234   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -1.3825   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7657   -0.8390   -1.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.6429   -2.7578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5184   -0.6838   -3.6381 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4242    0.5255   -3.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6483    0.5070   -2.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7999    1.4666   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    2.5368   -2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.5194   -0.1204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    2.7002    0.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0782    3.9976    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    2.6207    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5896    1.6114   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    3.8009   -1.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    3.6532   -1.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8173    4.9078   -2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    4.0361   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0333    5.2407   -0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    3.3261   -0.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    1.8484   -0.9562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0194    1.4997    0.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7458    2.8017    0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5459    3.6618   -0.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0843    4.9501   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0043    5.3543    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740    5.8556   -1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2259    7.1927   -1.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3126    8.2117   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1426    7.5224   -3.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    6.6710   -3.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6733    8.6918   -3.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445    8.8163   -5.2677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1083   10.0873   -5.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0407    7.6498   -5.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647    8.8865   -5.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1871    8.2322   -6.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    8.4399   -6.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8852    7.6698   -7.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4811    8.0772   -6.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4438    7.1189   -6.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    7.5158   -6.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3469    7.9184   -4.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    6.3916   -6.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    5.5830   -7.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    6.3096   -5.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    5.2263   -5.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8832    3.9438   -5.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    5.2626   -6.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    5.2442   -3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    6.2905   -2.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    4.1821   -3.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    4.2658   -1.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5640    4.6418   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416    5.2931   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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M  END


  Mrv1652307042107523D          

283285  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0020562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]3([H])N(C(=O)C(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C89H152N20O22/c1-27-28-29-30-31-32-33-34-35-42-59(111)97-87(21,22)76(129)108-50-37-40-56(108)66(119)100-85(17,18)74(127)106-89(25,26)78(131)109-51-38-41-57(109)67(120)101-84(15,16)73(126)105-88(23,24)77(130)107-49-36-39-55(107)65(118)94-54(4)64(117)98-79(5,6)68(121)91-46-43-58(110)93-53(3)63(116)99-83(13,14)72(125)102-80(7,8)69(122)92-47-44-60(112)96-82(11,12)71(124)104-86(19,20)75(128)103-81(9,10)70(123)95-52(2)62(115)90-48-45-61(113)114/h52-57H,27-51H2,1-26H3,(H,90,115)(H,91,121)(H,92,122)(H,93,110)(H,94,118)(H,95,123)(H,96,112)(H,97,111)(H,98,117)(H,99,116)(H,100,119)(H,101,120)(H,102,125)(H,103,128)(H,104,124)(H,105,126)(H,106,127)(H,113,114)/t52-,53-,54-,55-,56-,57-/m0/s1

> <INCHI_KEY>
DSMUZDXHOOUKSH-VICXIOLRSA-N

> <FORMULA>
C89H152N20O22

> <MOLECULAR_WEIGHT>
1854.313

> <EXACT_MASS>
1853.139006614

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
283

> <JCHEM_AVERAGE_POLARIZABILITY>
199.10829344417084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S)-2-[2-(2-{2-[3-(2-{2-[(2S)-2-(3-{2-[(2S)-2-({1-[2-(2-{[(2S)-1-[2-(2-{[(2S)-1-(2-dodecanamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl}formamido)propanamido]-2-methylpropanamido}propanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]propanamido]propanoic acid

> <JCHEM_LOGP>
-1.6689048680000025

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.398163313569496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9301945428105665

> <JCHEM_POLAR_SURFACE_AREA>
592.9299999999998

> <JCHEM_REFRACTIVITY>
480.15770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S)-2-[2-(2-{2-[3-(2-{2-[(2S)-2-(3-{2-[(2S)-2-({1-[2-(2-{[(2S)-1-[2-(2-{[(2S)-1-(2-dodecanamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl}formamido)propanamido]-2-methylpropanamido}propanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

283285  0  0  0  0  0  0  0  0999 V2000
    9.0547   -5.6372    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089   -6.8714    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652   -8.0661    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879   -8.4108   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283   -9.5881   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363   -9.4077   -2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552   -8.2808   -3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -7.9813   -3.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -7.6484   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -8.6768   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -8.0078   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -9.0325   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269  -10.2365   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -8.5773    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -9.4654    1.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0947  -10.3744    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485  -10.2512    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -8.5636    2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -7.4188    1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739   -8.8685    3.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344  -10.2007    4.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030  -10.0185    5.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -8.5735    5.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -7.9850    4.5713 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4021   -6.5635    4.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -5.7613    5.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -6.0323    3.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -4.6119    3.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1329   -3.9147    3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -4.0674    4.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -4.3920    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -5.3095    1.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -3.1491    1.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -2.7890   -0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0453   -2.8636    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -3.8234   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -1.3825   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.5791    0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -0.8390   -1.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.6429   -2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -0.6838   -3.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.5255   -3.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    0.5070   -2.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7999    1.4666   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    2.5368   -2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.5194   -0.1204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    2.7002    0.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0782    3.9976    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    2.6207    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    2.7373   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.6114   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    3.8009   -1.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    3.6532   -1.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0144    2.5366   -2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    4.9078   -2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    4.0361   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0333    5.2407   -0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    3.3261   -0.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    1.8484   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194    1.4997    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458    2.8017    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    3.6618   -0.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0843    4.9501   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0043    5.3543    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740    5.8556   -1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2259    7.1927   -1.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3126    8.2117   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1426    7.5224   -3.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    6.6710   -3.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6733    8.6918   -3.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445    8.8163   -5.2677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1083   10.0873   -5.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0407    7.6498   -5.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647    8.8865   -5.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    9.6358   -4.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    8.2322   -6.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    8.4399   -6.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    7.6698   -7.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    8.0772   -6.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    9.2853   -6.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    7.1189   -6.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    7.5158   -6.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3469    7.9184   -4.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    6.3916   -6.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    5.5830   -7.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    6.3096   -5.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    5.2263   -5.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8832    3.9438   -5.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    5.2626   -6.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    5.2442   -3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    6.2905   -2.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    4.1821   -3.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    4.2658   -1.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5640    4.6418   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416    5.2931   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    2.9168   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    2.0023   -2.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432    2.6867   -0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3772    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.3923    1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.7249    2.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    1.6795    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    2.0863    4.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    2.4193    4.8783 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1708    3.5618    4.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    3.0140    6.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    1.3303    5.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.3846    4.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    1.3294    6.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    0.4142    6.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8912    0.8441    8.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.0012    7.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    0.4303    6.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    0.7881    4.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    0.0493    6.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.0330    5.9913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8351    1.3311    5.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -0.1468    7.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -1.1409    5.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -2.1072    5.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.2873    4.2460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -2.4958    3.4672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3384   -2.9544    3.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -2.3349    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -1.2403    1.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -3.3874    1.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -3.3425   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -2.2733   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -2.3005   -2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816   -3.1646   -2.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -1.4273   -3.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -4.7762    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343   -5.4001    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   -5.7315   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862   -6.7084    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -7.2010    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610   -7.7571    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.055  -5.637   0.375  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.909  -6.871   1.197  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.365  -8.066   0.413  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.288  -8.411  -0.732  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.828  -9.588  -1.504  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.436  -9.408  -2.143  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.455  -8.281  -3.091  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.271  -7.981  -3.912  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.007  -7.648  -3.237  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.300  -8.677  -2.441  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.039  -8.008  -1.824  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.378  -9.033  -0.943  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.627 -10.236  -1.145  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.529  -8.577   0.074  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.861  -9.465   1.056  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.095 -10.374   0.383  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.049 -10.251   1.655  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.294  -8.564   2.094  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.074  -7.419   1.619  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.174  -8.868   3.452  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.234 -10.201   4.023  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.103 -10.018   5.229  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.035  -8.573   5.596  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.046  -7.985   4.571  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.402  -6.564   4.342  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.178  -5.761   5.165  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.254  -6.032   3.375  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.450  -4.612   3.221  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.133  -3.915   3.107  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.307  -4.067   4.282  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.168  -4.392   1.872  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.849  -5.309   1.437  0.00  0.00           O+0
HETATM   33  N   UNK     0       1.969  -3.149   1.230  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.499  -2.789  -0.047  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.045  -2.864   0.130  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.182  -3.823  -1.062  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.238  -1.383  -0.401  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.498  -0.579   0.589  0.00  0.00           O+0
HETATM   39  N   UNK     0       1.766  -0.839  -1.620  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.361  -1.643  -2.758  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.518  -0.684  -3.638  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.424   0.526  -3.522  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.648   0.507  -2.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.800   1.467  -1.357  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.596   2.537  -2.094  0.00  0.00           O+0
HETATM   46  N   UNK     0       0.143   1.519  -0.120  0.00  0.00           N+0
HETATM   47  C   UNK     0      -0.665   2.700   0.179  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.078   3.998   0.054  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.024   2.621   1.696  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.941   2.737  -0.508  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.590   1.611  -0.485  0.00  0.00           O+0
HETATM   52  N   UNK     0      -2.564   3.801  -1.196  0.00  0.00           N+0
HETATM   53  C   UNK     0      -3.841   3.653  -1.832  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.014   2.537  -2.770  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.817   4.908  -2.889  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.033   4.036  -1.072  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.033   5.241  -0.532  0.00  0.00           O+0
HETATM   58  N   UNK     0      -6.188   3.326  -0.821  0.00  0.00           N+0
HETATM   59  C   UNK     0      -6.365   1.848  -0.956  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.019   1.500   0.392  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.746   2.802   0.786  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.546   3.662  -0.424  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.084   4.950  -0.558  0.00  0.00           C+0
HETATM   64  O   UNK     0      -9.004   5.354   0.233  0.00  0.00           O+0
HETATM   65  N   UNK     0      -7.674   5.856  -1.551  0.00  0.00           N+0
HETATM   66  C   UNK     0      -8.226   7.193  -1.762  0.00  0.00           C+0
HETATM   67  C   UNK     0      -7.313   8.212  -1.028  0.00  0.00           C+0
HETATM   68  C   UNK     0      -8.143   7.522  -3.192  0.00  0.00           C+0
HETATM   69  O   UNK     0      -7.534   6.671  -3.940  0.00  0.00           O+0
HETATM   70  N   UNK     0      -8.673   8.692  -3.799  0.00  0.00           N+0
HETATM   71  C   UNK     0      -8.444   8.816  -5.268  0.00  0.00           C+0
HETATM   72  C   UNK     0      -9.108  10.087  -5.733  0.00  0.00           C+0
HETATM   73  C   UNK     0      -9.041   7.650  -5.982  0.00  0.00           C+0
HETATM   74  C   UNK     0      -6.965   8.886  -5.437  0.00  0.00           C+0
HETATM   75  O   UNK     0      -6.398   9.636  -4.552  0.00  0.00           O+0
HETATM   76  N   UNK     0      -6.187   8.232  -6.414  0.00  0.00           N+0
HETATM   77  C   UNK     0      -4.770   8.440  -6.324  0.00  0.00           C+0
HETATM   78  C   UNK     0      -3.885   7.670  -7.239  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.481   8.077  -6.791  0.00  0.00           C+0
HETATM   80  O   UNK     0      -2.309   9.285  -6.481  0.00  0.00           O+0
HETATM   81  N   UNK     0      -1.444   7.119  -6.712  0.00  0.00           N+0
HETATM   82  C   UNK     0      -0.135   7.516  -6.223  0.00  0.00           C+0
HETATM   83  C   UNK     0      -0.347   7.918  -4.711  0.00  0.00           C+0
HETATM   84  C   UNK     0       0.852   6.392  -6.216  0.00  0.00           C+0
HETATM   85  O   UNK     0       0.827   5.583  -7.157  0.00  0.00           O+0
HETATM   86  N   UNK     0       1.765   6.310  -5.108  0.00  0.00           N+0
HETATM   87  C   UNK     0       2.700   5.226  -5.019  0.00  0.00           C+0
HETATM   88  C   UNK     0       1.883   3.944  -5.138  0.00  0.00           C+0
HETATM   89  C   UNK     0       3.722   5.263  -6.092  0.00  0.00           C+0
HETATM   90  C   UNK     0       3.351   5.244  -3.671  0.00  0.00           C+0
HETATM   91  O   UNK     0       3.202   6.290  -2.986  0.00  0.00           O+0
HETATM   92  N   UNK     0       4.094   4.182  -3.119  0.00  0.00           N+0
HETATM   93  C   UNK     0       4.660   4.266  -1.798  0.00  0.00           C+0
HETATM   94  C   UNK     0       3.564   4.642  -0.770  0.00  0.00           C+0
HETATM   95  C   UNK     0       5.742   5.293  -1.692  0.00  0.00           C+0
HETATM   96  C   UNK     0       5.158   2.917  -1.351  0.00  0.00           C+0
HETATM   97  O   UNK     0       5.214   2.002  -2.186  0.00  0.00           O+0
HETATM   98  N   UNK     0       5.543   2.687  -0.015  0.00  0.00           N+0
HETATM   99  C   UNK     0       6.002   1.377   0.415  0.00  0.00           C+0
HETATM  100  C   UNK     0       6.303   1.392   1.907  0.00  0.00           C+0
HETATM  101  C   UNK     0       5.074   1.725   2.683  0.00  0.00           C+0
HETATM  102  O   UNK     0       3.982   1.680   2.075  0.00  0.00           O+0
HETATM  103  N   UNK     0       5.072   2.086   4.041  0.00  0.00           N+0
HETATM  104  C   UNK     0       3.985   2.419   4.878  0.00  0.00           C+0
HETATM  105  C   UNK     0       3.171   3.562   4.251  0.00  0.00           C+0
HETATM  106  C   UNK     0       4.513   3.014   6.181  0.00  0.00           C+0
HETATM  107  C   UNK     0       3.022   1.330   5.201  0.00  0.00           C+0
HETATM  108  O   UNK     0       2.863   0.385   4.388  0.00  0.00           O+0
HETATM  109  N   UNK     0       2.285   1.329   6.406  0.00  0.00           N+0
HETATM  110  C   UNK     0       1.339   0.414   6.904  0.00  0.00           C+0
HETATM  111  C   UNK     0       0.891   0.844   8.306  0.00  0.00           C+0
HETATM  112  C   UNK     0       1.872  -1.001   7.037  0.00  0.00           C+0
HETATM  113  C   UNK     0       0.075   0.430   6.101  0.00  0.00           C+0
HETATM  114  O   UNK     0       0.133   0.788   4.917  0.00  0.00           O+0
HETATM  115  N   UNK     0      -1.167   0.049   6.675  0.00  0.00           N+0
HETATM  116  C   UNK     0      -2.431   0.033   5.991  0.00  0.00           C+0
HETATM  117  C   UNK     0      -2.835   1.331   5.373  0.00  0.00           C+0
HETATM  118  C   UNK     0      -3.474  -0.147   7.163  0.00  0.00           C+0
HETATM  119  C   UNK     0      -2.673  -1.141   5.152  0.00  0.00           C+0
HETATM  120  O   UNK     0      -1.836  -2.107   5.255  0.00  0.00           O+0
HETATM  121  N   UNK     0      -3.740  -1.287   4.246  0.00  0.00           N+0
HETATM  122  C   UNK     0      -3.918  -2.496   3.467  0.00  0.00           C+0
HETATM  123  C   UNK     0      -5.338  -2.954   3.390  0.00  0.00           C+0
HETATM  124  C   UNK     0      -3.372  -2.335   2.089  0.00  0.00           C+0
HETATM  125  O   UNK     0      -2.847  -1.240   1.762  0.00  0.00           O+0
HETATM  126  N   UNK     0      -3.445  -3.387   1.180  0.00  0.00           N+0
HETATM  127  C   UNK     0      -2.935  -3.342  -0.172  0.00  0.00           C+0
HETATM  128  C   UNK     0      -3.558  -2.273  -1.005  0.00  0.00           C+0
HETATM  129  C   UNK     0      -2.960  -2.301  -2.354  0.00  0.00           C+0
HETATM  130  O   UNK     0      -2.082  -3.165  -2.619  0.00  0.00           O+0
HETATM  131  O   UNK     0      -3.305  -1.427  -3.363  0.00  0.00           O+0
HETATM  132  H   UNK     0       8.617  -4.776   0.949  0.00  0.00           H+0
HETATM  133  H   UNK     0      10.134  -5.400   0.244  0.00  0.00           H+0
HETATM  134  H   UNK     0       8.555  -5.731  -0.616  0.00  0.00           H+0
HETATM  135  H   UNK     0       8.186  -6.708   2.019  0.00  0.00           H+0
HETATM  136  H   UNK     0       9.890  -7.201   1.615  0.00  0.00           H+0
HETATM  137  H   UNK     0       7.361  -7.757   0.067  0.00  0.00           H+0
HETATM  138  H   UNK     0       8.323  -8.927   1.111  0.00  0.00           H+0
HETATM  139  H   UNK     0      10.294  -8.623  -0.273  0.00  0.00           H+0
HETATM  140  H   UNK     0       9.390  -7.530  -1.399  0.00  0.00           H+0
HETATM  141  H   UNK     0       8.778 -10.515  -0.914  0.00  0.00           H+0
HETATM  142  H   UNK     0       9.544  -9.780  -2.342  0.00  0.00           H+0
HETATM  143  H   UNK     0       7.079 -10.327  -2.599  0.00  0.00           H+0
HETATM  144  H   UNK     0       6.789  -9.161  -1.244  0.00  0.00           H+0
HETATM  145  H   UNK     0       7.680  -7.329  -2.476  0.00  0.00           H+0
HETATM  146  H   UNK     0       8.379  -8.414  -3.767  0.00  0.00           H+0
HETATM  147  H   UNK     0       6.581  -7.148  -4.639  0.00  0.00           H+0
HETATM  148  H   UNK     0       6.109  -8.848  -4.648  0.00  0.00           H+0
HETATM  149  H   UNK     0       5.154  -6.755  -2.540  0.00  0.00           H+0
HETATM  150  H   UNK     0       4.296  -7.282  -4.045  0.00  0.00           H+0
HETATM  151  H   UNK     0       3.883  -9.487  -3.126  0.00  0.00           H+0
HETATM  152  H   UNK     0       4.815  -9.165  -1.649  0.00  0.00           H+0
HETATM  153  H   UNK     0       3.421  -7.175  -1.242  0.00  0.00           H+0
HETATM  154  H   UNK     0       2.392  -7.677  -2.628  0.00  0.00           H+0
HETATM  155  H   UNK     0       1.335  -7.560   0.171  0.00  0.00           H+0
HETATM  156  H   UNK     0      -1.157 -10.198   0.657  0.00  0.00           H+0
HETATM  157  H   UNK     0       0.061 -10.408  -0.732  0.00  0.00           H+0
HETATM  158  H   UNK     0       0.144 -11.412   0.718  0.00  0.00           H+0
HETATM  159  H   UNK     0       2.305  -9.874   2.651  0.00  0.00           H+0
HETATM  160  H   UNK     0       1.896 -11.337   1.588  0.00  0.00           H+0
HETATM  161  H   UNK     0       2.985 -10.081   1.051  0.00  0.00           H+0
HETATM  162  H   UNK     0       0.458 -11.013   3.357  0.00  0.00           H+0
HETATM  163  H   UNK     0      -0.854 -10.390   4.389  0.00  0.00           H+0
HETATM  164  H   UNK     0       0.631 -10.584   6.065  0.00  0.00           H+0
HETATM  165  H   UNK     0       2.115 -10.384   4.994  0.00  0.00           H+0
HETATM  166  H   UNK     0       0.667  -8.389   6.626  0.00  0.00           H+0
HETATM  167  H   UNK     0       2.021  -8.127   5.398  0.00  0.00           H+0
HETATM  168  H   UNK     0      -0.947  -8.076   5.086  0.00  0.00           H+0
HETATM  169  H   UNK     0       1.841  -6.690   2.778  0.00  0.00           H+0
HETATM  170  H   UNK     0       0.242  -2.829   3.394  0.00  0.00           H+0
HETATM  171  H   UNK     0      -0.157  -3.921   2.018  0.00  0.00           H+0
HETATM  172  H   UNK     0      -0.709  -4.320   3.635  0.00  0.00           H+0
HETATM  173  H   UNK     0       1.787  -3.446   5.042  0.00  0.00           H+0
HETATM  174  H   UNK     0       2.753  -4.915   4.880  0.00  0.00           H+0
HETATM  175  H   UNK     0       3.213  -3.545   3.886  0.00  0.00           H+0
HETATM  176  H   UNK     0       1.387  -2.426   1.725  0.00  0.00           H+0
HETATM  177  H   UNK     0       4.331  -3.634   0.846  0.00  0.00           H+0
HETATM  178  H   UNK     0       4.501  -3.134  -0.846  0.00  0.00           H+0
HETATM  179  H   UNK     0       4.468  -1.911   0.439  0.00  0.00           H+0
HETATM  180  H   UNK     0       2.751  -4.757  -0.713  0.00  0.00           H+0
HETATM  181  H   UNK     0       2.630  -3.648  -2.054  0.00  0.00           H+0
HETATM  182  H   UNK     0       1.138  -4.182  -1.085  0.00  0.00           H+0
HETATM  183  H   UNK     0       2.213  -1.918  -3.418  0.00  0.00           H+0
HETATM  184  H   UNK     0       0.682  -2.459  -2.542  0.00  0.00           H+0
HETATM  185  H   UNK     0      -0.441  -0.456  -3.157  0.00  0.00           H+0
HETATM  186  H   UNK     0       0.464  -1.033  -4.664  0.00  0.00           H+0
HETATM  187  H   UNK     0       0.919   1.457  -3.764  0.00  0.00           H+0
HETATM  188  H   UNK     0       2.354   0.331  -4.062  0.00  0.00           H+0
HETATM  189  H   UNK     0       2.716   0.938  -1.922  0.00  0.00           H+0
HETATM  190  H   UNK     0       0.203   0.774   0.559  0.00  0.00           H+0
HETATM  191  H   UNK     0      -0.055   4.409  -0.948  0.00  0.00           H+0
HETATM  192  H   UNK     0      -0.378   4.732   0.764  0.00  0.00           H+0
HETATM  193  H   UNK     0       1.131   3.792   0.351  0.00  0.00           H+0
HETATM  194  H   UNK     0      -1.317   3.655   1.968  0.00  0.00           H+0
HETATM  195  H   UNK     0      -0.115   2.255   2.216  0.00  0.00           H+0
HETATM  196  H   UNK     0      -1.909   1.977   1.801  0.00  0.00           H+0
HETATM  197  H   UNK     0      -2.061   4.702  -1.219  0.00  0.00           H+0
HETATM  198  H   UNK     0      -5.114   2.443  -2.994  0.00  0.00           H+0
HETATM  199  H   UNK     0      -3.658   1.548  -2.463  0.00  0.00           H+0
HETATM  200  H   UNK     0      -3.556   2.769  -3.784  0.00  0.00           H+0
HETATM  201  H   UNK     0      -2.974   4.716  -3.535  0.00  0.00           H+0
HETATM  202  H   UNK     0      -3.671   5.801  -2.278  0.00  0.00           H+0
HETATM  203  H   UNK     0      -4.802   4.931  -3.356  0.00  0.00           H+0
HETATM  204  H   UNK     0      -7.070   1.691  -1.761  0.00  0.00           H+0
HETATM  205  H   UNK     0      -5.427   1.311  -1.000  0.00  0.00           H+0
HETATM  206  H   UNK     0      -6.243   1.340   1.143  0.00  0.00           H+0
HETATM  207  H   UNK     0      -7.738   0.684   0.269  0.00  0.00           H+0
HETATM  208  H   UNK     0      -8.792   2.522   0.998  0.00  0.00           H+0
HETATM  209  H   UNK     0      -7.314   3.231   1.725  0.00  0.00           H+0
HETATM  210  H   UNK     0      -8.182   3.018  -1.226  0.00  0.00           H+0
HETATM  211  H   UNK     0      -6.927   5.577  -2.240  0.00  0.00           H+0
HETATM  212  H   UNK     0      -9.206   7.337  -1.301  0.00  0.00           H+0
HETATM  213  H   UNK     0      -6.437   8.374  -1.681  0.00  0.00           H+0
HETATM  214  H   UNK     0      -6.973   7.802  -0.076  0.00  0.00           H+0
HETATM  215  H   UNK     0      -7.824   9.181  -0.958  0.00  0.00           H+0
HETATM  216  H   UNK     0      -9.172   9.407  -3.311  0.00  0.00           H+0
HETATM  217  H   UNK     0      -8.318  10.856  -5.849  0.00  0.00           H+0
HETATM  218  H   UNK     0      -9.632   9.945  -6.707  0.00  0.00           H+0
HETATM  219  H   UNK     0      -9.908  10.409  -5.018  0.00  0.00           H+0
HETATM  220  H   UNK     0      -8.280   6.909  -6.303  0.00  0.00           H+0
HETATM  221  H   UNK     0      -9.743   7.929  -6.791  0.00  0.00           H+0
HETATM  222  H   UNK     0      -9.655   7.080  -5.222  0.00  0.00           H+0
HETATM  223  H   UNK     0      -6.626   7.656  -7.136  0.00  0.00           H+0
HETATM  224  H   UNK     0      -4.462   8.153  -5.276  0.00  0.00           H+0
HETATM  225  H   UNK     0      -4.543   9.529  -6.479  0.00  0.00           H+0
HETATM  226  H   UNK     0      -3.993   6.594  -7.214  0.00  0.00           H+0
HETATM  227  H   UNK     0      -4.008   8.033  -8.275  0.00  0.00           H+0
HETATM  228  H   UNK     0      -1.645   6.144  -7.007  0.00  0.00           H+0
HETATM  229  H   UNK     0       0.179   8.440  -6.674  0.00  0.00           H+0
HETATM  230  H   UNK     0      -1.341   8.380  -4.648  0.00  0.00           H+0
HETATM  231  H   UNK     0       0.422   8.652  -4.502  0.00  0.00           H+0
HETATM  232  H   UNK     0      -0.292   6.974  -4.164  0.00  0.00           H+0
HETATM  233  H   UNK     0       1.709   7.070  -4.388  0.00  0.00           H+0
HETATM  234  H   UNK     0       1.776   3.629  -6.181  0.00  0.00           H+0
HETATM  235  H   UNK     0       2.380   3.130  -4.598  0.00  0.00           H+0
HETATM  236  H   UNK     0       0.892   4.099  -4.672  0.00  0.00           H+0
HETATM  237  H   UNK     0       3.647   4.393  -6.809  0.00  0.00           H+0
HETATM  238  H   UNK     0       4.750   5.184  -5.663  0.00  0.00           H+0
HETATM  239  H   UNK     0       3.651   6.164  -6.726  0.00  0.00           H+0
HETATM  240  H   UNK     0       4.238   3.320  -3.676  0.00  0.00           H+0
HETATM  241  H   UNK     0       3.769   5.660  -0.374  0.00  0.00           H+0
HETATM  242  H   UNK     0       3.504   3.890   0.037  0.00  0.00           H+0
HETATM  243  H   UNK     0       2.616   4.600  -1.328  0.00  0.00           H+0
HETATM  244  H   UNK     0       6.470   4.938  -0.930  0.00  0.00           H+0
HETATM  245  H   UNK     0       6.285   5.275  -2.665  0.00  0.00           H+0
HETATM  246  H   UNK     0       5.345   6.297  -1.440  0.00  0.00           H+0
HETATM  247  H   UNK     0       5.519   3.435   0.718  0.00  0.00           H+0
HETATM  248  H   UNK     0       6.980   1.197  -0.074  0.00  0.00           H+0
HETATM  249  H   UNK     0       5.333   0.567   0.133  0.00  0.00           H+0
HETATM  250  H   UNK     0       6.625   0.402   2.270  0.00  0.00           H+0
HETATM  251  H   UNK     0       7.115   2.109   2.071  0.00  0.00           H+0
HETATM  252  H   UNK     0       6.043   2.113   4.491  0.00  0.00           H+0
HETATM  253  H   UNK     0       2.374   3.815   4.964  0.00  0.00           H+0
HETATM  254  H   UNK     0       2.692   3.206   3.313  0.00  0.00           H+0
HETATM  255  H   UNK     0       3.831   4.416   4.108  0.00  0.00           H+0
HETATM  256  H   UNK     0       5.511   3.424   5.976  0.00  0.00           H+0
HETATM  257  H   UNK     0       3.818   3.812   6.575  0.00  0.00           H+0
HETATM  258  H   UNK     0       4.507   2.214   6.947  0.00  0.00           H+0
HETATM  259  H   UNK     0       2.491   2.179   7.035  0.00  0.00           H+0
HETATM  260  H   UNK     0      -0.020   1.474   8.246  0.00  0.00           H+0
HETATM  261  H   UNK     0       0.632  -0.079   8.851  0.00  0.00           H+0
HETATM  262  H   UNK     0       1.718   1.312   8.861  0.00  0.00           H+0
HETATM  263  H   UNK     0       2.502  -1.319   6.210  0.00  0.00           H+0
HETATM  264  H   UNK     0       1.005  -1.720   7.087  0.00  0.00           H+0
HETATM  265  H   UNK     0       2.426  -1.155   7.985  0.00  0.00           H+0
HETATM  266  H   UNK     0      -1.132  -0.245   7.684  0.00  0.00           H+0
HETATM  267  H   UNK     0      -3.923   1.237   5.120  0.00  0.00           H+0
HETATM  268  H   UNK     0      -2.296   1.647   4.489  0.00  0.00           H+0
HETATM  269  H   UNK     0      -2.825   2.100   6.197  0.00  0.00           H+0
HETATM  270  H   UNK     0      -3.267   0.620   7.930  0.00  0.00           H+0
HETATM  271  H   UNK     0      -4.436   0.049   6.669  0.00  0.00           H+0
HETATM  272  H   UNK     0      -3.421  -1.180   7.538  0.00  0.00           H+0
HETATM  273  H   UNK     0      -4.416  -0.505   4.138  0.00  0.00           H+0
HETATM  274  H   UNK     0      -3.310  -3.291   3.991  0.00  0.00           H+0
HETATM  275  H   UNK     0      -5.833  -2.662   2.440  0.00  0.00           H+0
HETATM  276  H   UNK     0      -5.441  -4.063   3.517  0.00  0.00           H+0
HETATM  277  H   UNK     0      -5.901  -2.504   4.232  0.00  0.00           H+0
HETATM  278  H   UNK     0      -3.894  -4.290   1.473  0.00  0.00           H+0
HETATM  279  H   UNK     0      -3.095  -4.312  -0.701  0.00  0.00           H+0
HETATM  280  H   UNK     0      -1.843  -3.170  -0.114  0.00  0.00           H+0
HETATM  281  H   UNK     0      -3.294  -1.255  -0.587  0.00  0.00           H+0
HETATM  282  H   UNK     0      -4.659  -2.296  -1.014  0.00  0.00           H+0
HETATM  283  H   UNK     0      -3.261  -1.667  -4.346  0.00  0.00           H+0
CONECT    1    2  132  133  134                                             
CONECT    2    1    3  135  136                                             
CONECT    3    2    4  137  138                                             
CONECT    4    3    5  139  140                                             
CONECT    5    4    6  141  142                                             
CONECT    6    5    7  143  144                                             
CONECT    7    6    8  145  146                                             
CONECT    8    7    9  147  148                                             
CONECT    9    8   10  149  150                                             
CONECT   10    9   11  151  152                                             
CONECT   11   10   12  153  154                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15  155                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15  156  157  158                                             
CONECT   17   15  159  160  161                                             
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22  162  163                                             
CONECT   22   21   23  164  165                                             
CONECT   23   22   24  166  167                                             
CONECT   24   23   25   20  168                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28  169                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28  170  171  172                                             
CONECT   30   28  173  174  175                                             
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34  176                                                  
CONECT   34   33   35   36   37                                             
CONECT   35   34  177  178  179                                             
CONECT   36   34  180  181  182                                             
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41  183  184                                             
CONECT   41   40   42  185  186                                             
CONECT   42   41   43  187  188                                             
CONECT   43   42   44   39  189                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  190                                                  
CONECT   47   46   48   49   50                                             
CONECT   48   47  191  192  193                                             
CONECT   49   47  194  195  196                                             
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  197                                                  
CONECT   53   52   54   55   56                                             
CONECT   54   53  198  199  200                                             
CONECT   55   53  201  202  203                                             
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   62                                                  
CONECT   59   58   60  204  205                                             
CONECT   60   59   61  206  207                                             
CONECT   61   60   62  208  209                                             
CONECT   62   61   63   58  210                                             
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66  211                                                  
CONECT   66   65   67   68  212                                             
CONECT   67   66  213  214  215                                             
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71  216                                                  
CONECT   71   70   72   73   74                                             
CONECT   72   71  217  218  219                                             
CONECT   73   71  220  221  222                                             
CONECT   74   71   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77  223                                                  
CONECT   77   76   78  224  225                                             
CONECT   78   77   79  226  227                                             
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82  228                                                  
CONECT   82   81   83   84  229                                             
CONECT   83   82  230  231  232                                             
CONECT   84   82   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87  233                                                  
CONECT   87   86   88   89   90                                             
CONECT   88   87  234  235  236                                             
CONECT   89   87  237  238  239                                             
CONECT   90   87   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93  240                                                  
CONECT   93   92   94   95   96                                             
CONECT   94   93  241  242  243                                             
CONECT   95   93  244  245  246                                             
CONECT   96   93   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96   99  247                                                  
CONECT   99   98  100  248  249                                             
CONECT  100   99  101  250  251                                             
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101  104  252                                                  
CONECT  104  103  105  106  107                                             
CONECT  105  104  253  254  255                                             
CONECT  106  104  256  257  258                                             
CONECT  107  104  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107  110  259                                                  
CONECT  110  109  111  112  113                                             
CONECT  111  110  260  261  262                                             
CONECT  112  110  263  264  265                                             
CONECT  113  110  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113  116  266                                                  
CONECT  116  115  117  118  119                                             
CONECT  117  116  267  268  269                                             
CONECT  118  116  270  271  272                                             
CONECT  119  116  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119  122  273                                                  
CONECT  122  121  123  124  274                                             
CONECT  123  122  275  276  277                                             
CONECT  124  122  125  126                                                  
CONECT  125  124                                                            
CONECT  126  124  127  278                                                  
CONECT  127  126  128  279  280                                             
CONECT  128  127  129  281  282                                             
CONECT  129  128  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129  283                                                       
CONECT  132    1                                                            
CONECT  133    1                                                            
CONECT  134    1                                                            
CONECT  135    2                                                            
CONECT  136    2                                                            
CONECT  137    3                                                            
CONECT  138    3                                                            
CONECT  139    4                                                            
CONECT  140    4                                                            
CONECT  141    5                                                            
CONECT  142    5                                                            
CONECT  143    6                                                            
CONECT  144    6                                                            
CONECT  145    7                                                            
CONECT  146    7                                                            
CONECT  147    8                                                            
CONECT  148    8                                                            
CONECT  149    9                                                            
CONECT  150    9                                                            
CONECT  151   10                                                            
CONECT  152   10                                                            
CONECT  153   11                                                            
CONECT  154   11                                                            
CONECT  155   14                                                            
CONECT  156   16                                                            
CONECT  157   16                                                            
CONECT  158   16                                                            
CONECT  159   17                                                            
CONECT  160   17                                                            
CONECT  161   17                                                            
CONECT  162   21                                                            
CONECT  163   21                                                            
CONECT  164   22                                                            
CONECT  165   22                                                            
CONECT  166   23                                                            
CONECT  167   23                                                            
CONECT  168   24                                                            
CONECT  169   27                                                            
CONECT  170   29                                                            
CONECT  171   29                                                            
CONECT  172   29                                                            
CONECT  173   30                                                            
CONECT  174   30                                                            
CONECT  175   30                                                            
CONECT  176   33                                                            
CONECT  177   35                                                            
CONECT  178   35                                                            
CONECT  179   35                                                            
CONECT  180   36                                                            
CONECT  181   36                                                            
CONECT  182   36                                                            
CONECT  183   40                                                            
CONECT  184   40                                                            
CONECT  185   41                                                            
CONECT  186   41                                                            
CONECT  187   42                                                            
CONECT  188   42                                                            
CONECT  189   43                                                            
CONECT  190   46                                                            
CONECT  191   48                                                            
CONECT  192   48                                                            
CONECT  193   48                                                            
CONECT  194   49                                                            
CONECT  195   49                                                            
CONECT  196   49                                                            
CONECT  197   52                                                            
CONECT  198   54                                                            
CONECT  199   54                                                            
CONECT  200   54                                                            
CONECT  201   55                                                            
CONECT  202   55                                                            
CONECT  203   55                                                            
CONECT  204   59                                                            
CONECT  205   59                                                            
CONECT  206   60                                                            
CONECT  207   60                                                            
CONECT  208   61                                                            
CONECT  209   61                                                            
CONECT  210   62                                                            
CONECT  211   65                                                            
CONECT  212   66                                                            
CONECT  213   67                                                            
CONECT  214   67                                                            
CONECT  215   67                                                            
CONECT  216   70                                                            
CONECT  217   72                                                            
CONECT  218   72                                                            
CONECT  219   72                                                            
CONECT  220   73                                                            
CONECT  221   73                                                            
CONECT  222   73                                                            
CONECT  223   76                                                            
CONECT  224   77                                                            
CONECT  225   77                                                            
CONECT  226   78                                                            
CONECT  227   78                                                            
CONECT  228   81                                                            
CONECT  229   82                                                            
CONECT  230   83                                                            
CONECT  231   83                                                            
CONECT  232   83                                                            
CONECT  233   86                                                            
CONECT  234   88                                                            
CONECT  235   88                                                            
CONECT  236   88                                                            
CONECT  237   89                                                            
CONECT  238   89                                                            
CONECT  239   89                                                            
CONECT  240   92                                                            
CONECT  241   94                                                            
CONECT  242   94                                                            
CONECT  243   94                                                            
CONECT  244   95                                                            
CONECT  245   95                                                            
CONECT  246   95                                                            
CONECT  247   98                                                            
CONECT  248   99                                                            
CONECT  249   99                                                            
CONECT  250  100                                                            
CONECT  251  100                                                            
CONECT  252  103                                                            
CONECT  253  105                                                            
CONECT  254  105                                                            
CONECT  255  105                                                            
CONECT  256  106                                                            
CONECT  257  106                                                            
CONECT  258  106                                                            
CONECT  259  109                                                            
CONECT  260  111                                                            
CONECT  261  111                                                            
CONECT  262  111                                                            
CONECT  263  112                                                            
CONECT  264  112                                                            
CONECT  265  112                                                            
CONECT  266  115                                                            
CONECT  267  117                                                            
CONECT  268  117                                                            
CONECT  269  117                                                            
CONECT  270  118                                                            
CONECT  271  118                                                            
CONECT  272  118                                                            
CONECT  273  121                                                            
CONECT  274  122                                                            
CONECT  275  123                                                            
CONECT  276  123                                                            
CONECT  277  123                                                            
CONECT  278  126                                                            
CONECT  279  127                                                            
CONECT  280  127                                                            
CONECT  281  128                                                            
CONECT  282  128                                                            
CONECT  283  131                                                            
MASTER        0    0    0    0    0    0    0    0  283    0  570    0
END

RDKit          3D

283285  0  0  0  0  0  0  0  0999 V2000
    9.0547   -5.6372    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089   -6.8714    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652   -8.0661    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879   -8.4108   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283   -9.5881   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363   -9.4077   -2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552   -8.2808   -3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -7.9813   -3.9115 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

3-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-3-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-3-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-(2-{[1-hydroxy-2-({hydroxy[(2S)-1-(2-{[1-hydroxy-2-({hydroxy[(2S)-1-{2-[(1-hydroxydodecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)propylidene]amino}-2-methylpropylidene)amino]propylidene}amino)propylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propylidene]amino}propanoate

Generator

Chemical Formula

C₈₉H₁₅₂N₂₀O₂₂

Average Mass

1854.3130 Da

Monoisotopic Mass

1853.13901 Da

IUPAC Name

3-[(2S)-2-[2-(2-{2-[3-(2-{2-[(2S)-2-(3-{2-[(2S)-2-({1-[2-(2-{[(2S)-1-[2-(2-{[(2S)-1-(2-dodecanamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl}formamido)propanamido]-2-methylpropanamido}propanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]propanamido]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCCC(O)=O

InChI Identifier

InChI=1S/C89H152N20O22/c1-27-28-29-30-31-32-33-34-35-42-59(111)97-87(21,22)76(129)108-50-37-40-56(108)66(119)100-85(17,18)74(127)106-89(25,26)78(131)109-51-38-41-57(109)67(120)101-84(15,16)73(126)105-88(23,24)77(130)107-49-36-39-55(107)65(118)94-54(4)64(117)98-79(5,6)68(121)91-46-43-58(110)93-53(3)63(116)99-83(13,14)72(125)102-80(7,8)69(122)92-47-44-60(112)96-82(11,12)71(124)104-86(19,20)75(128)103-81(9,10)70(123)95-52(2)62(115)90-48-45-61(113)114/h52-57H,27-51H2,1-26H3,(H,90,115)(H,91,121)(H,92,122)(H,93,110)(H,94,118)(H,95,123)(H,96,112)(H,97,111)(H,98,117)(H,99,116)(H,100,119)(H,101,120)(H,102,125)(H,103,128)(H,104,124)(H,105,126)(H,106,127)(H,113,114)/t52-,53-,54-,55-,56-,57-/m0/s1

InChI Key

DSMUZDXHOOUKSH-VICXIOLRSA-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
Myrothecium	NPAtlas	31497968
Myrothecium roridum	LOTUS Database	35616633

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	-1.7	ChemAxon
pKa (Strongest Acidic)	3.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	592.93 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	480.16 m³·mol⁻¹	ChemAxon
Polarizability	199.11 Å³	ChemAxon
Number of Rings	3	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

NPA026827

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshimura A, Nishimura S, Suzuki T, Hattori A, Dohmae N, Kato T, Kakeya H: Isolation, Structure Elucidation, and Conformational Regulation of Myropeptins, Lipopeptides from the Fungus Myrothecium roridum. Org Lett. 2019 Sep 20;21(18):7524-7528. doi: 10.1021/acs.orglett.9b02801. Epub 2019 Sep 9. [PubMed:31497968 ]

Showing NP-Card for Myropeptin A1 (NP0020562)

MOL for NP0020562 (Myropeptin A1)

3D MOL for NP0020562 (Myropeptin A1)

3D SDF for NP0020562 (Myropeptin A1)

3D-SDF for NP0020562 (Myropeptin A1)

PDB for NP0020562 (Myropeptin A1)

3D PDB for NP0020562 (Myropeptin A1)

SMILES for NP0020562 (Myropeptin A1)

INCHI for NP0020562 (Myropeptin A1)

Structure for NP0020562 (Myropeptin A1)

3D Structure for NP0020562 (Myropeptin A1)