NP-MRD: Showing NP-Card for Microginin FR9 (NP0006370)

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Record Information

Version

2.0

Created at

2020-12-09 03:24:19 UTC

Updated at

2021-07-15 16:54:36 UTC

NP-MRD ID

NP0006370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin FR9

Provided By

NPAtlas

Description

Microginin FR9 is found in Microcystis sp. Based on a literature review very few articles have been published on 2-[(2-{[(1-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-3-hydroxybutanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(1H-indol-2-yl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119043D          

108111  0  0  0  0            999 V2000
   12.8910    1.3598   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3085    2.5494   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9956    2.0615    0.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1330    1.6003   -0.8590 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7730    1.0992   -0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9710   -0.0583    0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6850   -0.6473    0.9675 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7450    0.2383    1.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2743    1.3794    0.9955 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.6261   -0.6646    2.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2628   -1.7267    2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.1553    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.3682    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.3005    0.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.7513   -0.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7496   -0.7075   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.0760    0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.4865   -1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -2.4680   -2.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716   -3.6785   -1.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6525   -3.1337   -0.6619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5908   -1.6605   -1.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4172   -0.7755   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    0.3503    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.0938    0.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -0.2255    0.9108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6636   -0.6537    2.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1677   -2.0129    2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -3.0504    2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -4.3536    2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -4.6787    2.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -6.0143    3.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -3.6480    2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945   -2.3411    2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    0.0182    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -0.5425   -0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675    0.8761    0.9513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    1.1230    0.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2922    2.5511   -0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6401    2.7804   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7672    3.2877   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8290    3.3206   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1442    3.7216   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9955    3.6385   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5052    3.1416   -3.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1739    2.7367   -3.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3283    2.8247   -2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0356    2.5079   -1.9413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1791    0.9285    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7262    0.7094    2.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5603    0.9612    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    0.2362   -1.8636 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0619   -0.1017   -3.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.5347   -1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885    1.3598   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0021    1.4711   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6386    0.4023   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9805    2.9181    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541    3.3491   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5507    2.8814    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    1.1750    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479    2.3653   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6496    0.7069   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211    0.8577   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3141    1.9606    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    0.2625    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781   -0.8588    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9056   -1.5846    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -1.0060    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    0.6636    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    1.2433    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    1.9656    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -0.0826    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294   -2.0697    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    0.6737    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -1.7319   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -2.6916   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -2.0742   -3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -4.1132   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -4.4027   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -3.5180   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -3.3324    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -1.6589   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -2.0305   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775    0.7748    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.0397    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.5251    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -2.8423    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -5.1898    2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155   -6.3247    4.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9618   -3.9052    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375   -1.5600    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    1.3535    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3648    0.4961   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983    3.1902    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036    2.8022   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8515    3.6296    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5002    4.1065    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0350    3.9461   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1791    3.0776   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8389    2.3543   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3763    2.1089   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9520    0.2689    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    0.2017   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -1.1208   -3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.6064   -3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.0458   -3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    2.0514   -1.1738 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 54108  1  0  0  0  0
M  END

     RDKit          3D

108111  0  0  0  0  0  0  0  0999 V2000
   12.8910    1.3598   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3085    2.5494   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9956    2.0615    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330    1.6003   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    1.0992   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710   -0.0583    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -0.6473    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.2383    1.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2743    1.3794    0.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -0.6646    2.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2628   -1.7267    2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.1553    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.3682    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.3005    0.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.7513   -0.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7496   -0.7075   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.0760    0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.4865   -1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -2.4680   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -3.6785   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -3.1337   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.6605   -1.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4172   -0.7755   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    0.3503    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.0938    0.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -0.2255    0.9108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6636   -0.6537    2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -2.0129    2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -3.0504    2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -4.3536    2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -4.6787    2.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -6.0143    3.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -3.6480    2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945   -2.3411    2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119043D          

108111  0  0  0  0            999 V2000
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    4.6992    0.2017   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -1.1208   -3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.6064   -3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.0458   -3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    2.0514   -1.1738 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
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 22 18  1  0  0  0  0
 34 28  1  0  0  0  0
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 47 42  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
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  2 58  1  0  0  0  0
  2 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
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 51103  1  0  0  0  0
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 53105  1  0  0  0  0
 53106  1  0  0  0  0
 53107  1  0  0  0  0
 54108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(N([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])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H54N6O9/c1-3-4-5-6-7-12-28(40)34(48)37(51)44-33(23(2)46)38(52)45-19-10-14-32(45)36(50)42-30(20-24-15-17-27(47)18-16-24)35(49)43-31(39(53)54)22-26-21-25-11-8-9-13-29(25)41-26/h8-9,11,13,15-18,21,23,28,30-34,41,46-48H,3-7,10,12,14,19-20,22,40H2,1-2H3,(H,42,50)(H,43,49)(H,44,51)(H,53,54)/t23-,28-,30-,31-,32+,33-,34+/m1/s1

> <INCHI_KEY>
MCMDDENRFTYQNV-UHFFFAOYSA-N

> <FORMULA>
C39H54N6O9

> <MOLECULAR_WEIGHT>
750.894

> <EXACT_MASS>
750.395227343

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.26569008493863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-{[(2S)-1-[(2R,3R)-2-[(2S,3R)-3-amino-2-hydroxydecanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-2-yl)propanoic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.43239098064452997

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.575708791453108

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4975326755237366

> <JCHEM_PKA_STRONGEST_BASIC>
8.702064075647568

> <JCHEM_POLAR_SURFACE_AREA>
247.40999999999994

> <JCHEM_REFRACTIVITY>
199.1233

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-{[(2S)-1-[(2R,3R)-2-[(2S,3R)-3-amino-2-hydroxydecanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-2-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108111  0  0  0  0  0  0  0  0999 V2000
   12.8910    1.3598   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3085    2.5494   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9956    2.0615    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330    1.6003   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    1.0992   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710   -0.0583    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -0.6473    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.2383    1.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2743    1.3794    0.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -0.6646    2.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2628   -1.7267    2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.1553    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.3682    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.3005    0.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.7513   -0.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7496   -0.7075   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.0760    0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.4865   -1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -2.4680   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -3.6785   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -3.1337   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.6605   -1.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4172   -0.7755   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    0.3503    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6045   -0.2255    0.9108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6636   -0.6537    2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -2.0129    2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -3.0504    2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9980   -4.6787    2.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2922    2.5511   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6401    2.7804   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7672    3.2877   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8290    3.3206   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1442    3.7216   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9955    3.6385   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5052    3.1416   -3.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1739    2.7367   -3.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3283    2.8247   -2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0356    2.5079   -1.9413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1791    0.9285    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7262    0.7094    2.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5603    0.9612    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    0.2362   -1.8636 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0619   -0.1017   -3.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.5347   -1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885    1.3598   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0021    1.4711   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6386    0.4023   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9805    2.9181    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541    3.3491   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5507    2.8814    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    1.1750    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479    2.3653   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6496    0.7069   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211    0.8577   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3141    1.9606    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    0.2625    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781   -0.8588    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9056   -1.5846    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -1.0060    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    0.6636    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    1.2433    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    1.9656    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -0.0826    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294   -2.0697    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    0.6737    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -1.7319   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -2.6916   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -2.0742   -3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -4.1132   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -4.4027   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -3.5180   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9727   -1.6589   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9580   -5.1898    2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155   -6.3247    4.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9618   -3.9052    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375   -1.5600    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3648    0.4961   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983    3.1902    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036    2.8022   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8515    3.6296    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8389    2.3543   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3763    2.1089   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9520    0.2689    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    0.2017   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -1.1208   -3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.6064   -3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.0458   -3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    2.0514   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 26 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 38 49  1  0
 49 50  2  0
 49 51  1  0
 15 52  1  0
 52 53  1  0
 52 54  1  0
 22 18  1  0
 34 28  1  0
 48 40  1  0
 47 42  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  1
  9 71  1  0
  9 72  1  0
 10 73  1  1
 11 74  1  0
 14 75  1  0
 15 76  1  6
 19 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  6
 25 84  1  0
 26 85  1  1
 27 86  1  0
 27 87  1  0
 29 88  1  0
 30 89  1  0
 32 90  1  0
 33 91  1  0
 34 92  1  0
 37 93  1  0
 38 94  1  6
 39 95  1  0
 39 96  1  0
 41 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  0
 48102  1  0
 51103  1  0
 52104  1  6
 53105  1  0
 53106  1  0
 53107  1  0
 54108  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      12.891   1.360  -1.101  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.309   2.549  -0.369  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.996   2.062   0.279  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.133   1.600  -0.859  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.773   1.099  -0.397  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.971  -0.058   0.527  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.685  -0.647   0.968  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.745   0.238   1.707  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.274   1.379   0.996  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.626  -0.665   2.239  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.263  -1.727   2.902  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.864  -1.155   1.071  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.035  -2.368   0.726  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.987  -0.301   0.386  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.203  -0.751  -0.795  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.750  -0.708  -0.444  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.440   0.076   0.476  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.820  -1.486  -1.094  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.179  -2.468  -2.146  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.372  -3.679  -1.668  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.653  -3.134  -0.662  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.591  -1.661  -1.035  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.417  -0.776  -0.268  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.002   0.350   0.095  0.00  0.00           O+0
HETATM   25  N   UNK     0      -2.761  -1.094   0.144  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.604  -0.226   0.911  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.664  -0.654   2.372  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.168  -2.013   2.550  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.264  -3.050   2.551  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.662  -4.354   2.713  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.998  -4.679   2.883  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.396  -6.014   3.048  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.910  -3.648   2.884  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.495  -2.341   2.720  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.931   0.018   0.337  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.257  -0.543  -0.727  0.00  0.00           O+0
HETATM   37  N   UNK     0      -5.867   0.876   0.951  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.194   1.123   0.391  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.292   2.551  -0.100  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.640   2.780  -0.663  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.767   3.288  -0.051  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.829   3.321  -0.946  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.144   3.722  -0.856  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.995   3.639  -1.931  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.505   3.142  -3.113  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.174   2.737  -3.201  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.328   2.825  -2.115  0.00  0.00           C+0
HETATM   48  N   UNK     0      -9.036   2.508  -1.941  0.00  0.00           N+0
HETATM   49  C   UNK     0      -8.179   0.929   1.465  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.726   0.709   2.644  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.560   0.961   1.292  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.579   0.236  -1.864  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.062  -0.102  -3.217  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.236   1.535  -1.467  0.00  0.00           O+0
HETATM   55  H   UNK     0      12.588   1.360  -2.165  0.00  0.00           H+0
HETATM   56  H   UNK     0      14.002   1.471  -1.079  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.639   0.402  -0.580  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.980   2.918   0.426  0.00  0.00           H+0
HETATM   59  H   UNK     0      12.054   3.349  -1.092  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.551   2.881   0.873  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.269   1.175   0.917  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.048   2.365  -1.649  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.650   0.707  -1.298  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.121   0.858  -1.236  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.314   1.961   0.184  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.602   0.263   1.398  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.578  -0.859   0.023  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.906  -1.585   1.558  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.109  -1.006   0.054  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.308   0.664   2.607  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.051   1.243   0.004  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.655   1.966   1.556  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.026  -0.083   2.955  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.729  -2.070   3.663  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.846   0.674   0.674  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.584  -1.732  -1.036  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.245  -2.692  -2.169  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.831  -2.074  -3.100  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.138  -4.113  -2.550  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.038  -4.403  -1.200  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.630  -3.518  -0.950  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.335  -3.332   0.363  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.973  -1.659  -2.124  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.100  -2.030  -0.161  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.078   0.775   0.963  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.364   0.040   2.895  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.679  -0.525   2.865  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.222  -2.842   2.423  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.958  -5.190   2.716  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.415  -6.325   4.030  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.962  -3.905   3.018  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.237  -1.560   2.726  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.626   1.353   1.824  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.365   0.496  -0.513  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.198   3.190   0.820  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.504   2.802  -0.837  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.851   3.630   0.975  0.00  0.00           H+0
HETATM   98  H   UNK     0     -12.500   4.106   0.084  0.00  0.00           H+0
HETATM   99  H   UNK     0     -14.035   3.946  -1.889  0.00  0.00           H+0
HETATM  100  H   UNK     0     -13.179   3.078  -3.959  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.839   2.354  -4.155  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.376   2.109  -2.642  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.952   0.269   0.671  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.699   0.202  -1.924  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.365  -1.121  -3.490  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.541   0.606  -3.945  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.952   0.046  -3.220  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.053   2.051  -1.174  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   62   63                                             
CONECT    5    4    6   64   65                                             
CONECT    6    5    7   66   67                                             
CONECT    7    6    8   68   69                                             
CONECT    8    7    9   10   70                                             
CONECT    9    8   71   72                                                  
CONECT   10    8   11   12   73                                             
CONECT   11   10   74                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   75                                                  
CONECT   15   14   16   52   76                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20   77   78                                             
CONECT   20   19   21   79   80                                             
CONECT   21   20   22   81   82                                             
CONECT   22   21   23   18   83                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   84                                                  
CONECT   26   25   27   35   85                                             
CONECT   27   26   28   86   87                                             
CONECT   28   27   29   34                                                  
CONECT   29   28   30   88                                                  
CONECT   30   29   31   89                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   90                                                       
CONECT   33   31   34   91                                                  
CONECT   34   33   28   92                                                  
CONECT   35   26   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   93                                                  
CONECT   38   37   39   49   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   41   48                                                  
CONECT   41   40   42   97                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   98                                                  
CONECT   44   43   45   99                                                  
CONECT   45   44   46  100                                                  
CONECT   46   45   47  101                                                  
CONECT   47   46   48   42                                                  
CONECT   48   47   40  102                                                  
CONECT   49   38   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49  103                                                       
CONECT   52   15   53   54  104                                             
CONECT   53   52  105  106  107                                             
CONECT   54   52  108                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   48                                                            
CONECT  103   51                                                            
CONECT  104   52                                                            
CONECT  105   53                                                            
CONECT  106   53                                                            
CONECT  107   53                                                            
CONECT  108   54                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  222    0
END

RDKit          3D

108111  0  0  0  0  0  0  0  0999 V2000
   12.8910    1.3598   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3085    2.5494   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9956    2.0615    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330    1.6003   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    1.0992   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710   -0.0583    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -0.6473    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.2383    1.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2743    1.3794    0.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -0.6646    2.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2628   -1.7267    2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.1553    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.3682    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.3005    0.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.7513   -0.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7496   -0.7075   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.0760    0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.4865   -1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -2.4680   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -3.6785   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -3.1337   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.6605   -1.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(2-{[(1-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-3-hydroxybutanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(1H-indol-2-yl)propanoate	Generator

Chemical Formula

C₃₉H₅₄N₆O₉

Average Mass

750.8940 Da

Monoisotopic Mass

750.39523 Da

IUPAC Name

(2R)-2-[(2R)-2-{[(2S)-1-[(2R,3R)-2-[(2S,3R)-3-amino-2-hydroxydecanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-2-yl)propanoic acid

Traditional Name

(2R)-2-[(2R)-2-{[(2S)-1-[(2R,3R)-2-[(2S,3R)-3-amino-2-hydroxydecanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-2-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(N)C(O)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(O)=O

InChI Identifier

InChI=1S/C39H54N6O9/c1-3-4-5-6-7-12-28(40)34(48)37(51)44-33(23(2)46)38(52)45-19-10-14-32(45)36(50)42-30(20-24-15-17-27(47)18-16-24)35(49)43-31(39(53)54)22-26-21-25-11-8-9-13-29(25)41-26/h8-9,11,13,15-18,21,23,28,30-34,41,46-48H,3-7,10,12,14,19-20,22,40H2,1-2H3,(H,42,50)(H,43,49)(H,44,51)(H,53,54)

InChI Key

MCMDDENRFTYQNV-UHFFFAOYSA-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
Microcystis sp.	NPAtlas	16678305

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	0.08	ALOGPS
logP	-0.43	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	8.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	247.41 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	199.12 m³·mol⁻¹	ChemAxon
Polarizability	82.27 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

NPA027644

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

146684854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microginin FR9 (NP0006370)

MOL for NP0006370 (Microginin FR9)

3D MOL for NP0006370 (Microginin FR9)

3D SDF for NP0006370 (Microginin FR9)

3D-SDF for NP0006370 (Microginin FR9)

PDB for NP0006370 (Microginin FR9)

3D PDB for NP0006370 (Microginin FR9)

SMILES for NP0006370 (Microginin FR9)

INCHI for NP0006370 (Microginin FR9)

Structure for NP0006370 (Microginin FR9)

3D Structure for NP0006370 (Microginin FR9)