NP-MRD: Showing NP-Card for Frenolicin G (NP0012012)

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Record Information

Version

2.0

Created at

2021-01-05 21:31:21 UTC

Updated at

2021-07-15 17:10:35 UTC

NP-MRD ID

NP0012012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Frenolicin G

Provided By

NPAtlas

Description

Frenolicin G is found in Streptomyces sp. RM-4-15. Frenolicin G was first documented in 2013 (PMID: 23944931). Based on a literature review very few articles have been published on Frenolicin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

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M  END

     RDKit          3D

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    6.6466    0.3971    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    2.6157    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.5125    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.2225   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    0.1355   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -0.4708   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -1.8383   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -2.9623   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -4.8778   -2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.1049    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -2.2275    3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -2.4167    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -4.5572    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -4.4679    3.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -4.1038    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -5.6287    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -4.1823    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.2266    3.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    0.8232    4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    4.3719    3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931    5.5800    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    4.3243    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    4.6709   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    4.6312   -4.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    2.5681   -6.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.2856   -6.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    1.3387   -1.1794 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  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  1
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 12 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  6
 50  4  1  0
 50 12  1  0
 26 14  1  0
 36 30  1  0
 47 41  1  0
 37 14  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  6
  6 60  1  1
  7 61  1  0
  7 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  6
 17 69  1  0
 17 70  1  0
 20 71  1  0
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 27 80  1  0
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 34 83  1  0
 35 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
 46 88  1  0
 51 89  1  0
M  END


  Mrv1652307012121583D          

 89 94  0  0  0  0            999 V2000
    4.2028   -3.0965   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -2.8068    0.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3390   -1.7012   -0.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1118   -0.5017   -0.5845 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9998   -0.0537    0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    0.8002    1.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6651    1.2668    2.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6690    1.9673    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761    3.2092    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    1.2923    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.9973    0.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6332    1.5229   -0.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5245    0.6785    0.8502 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.4048    0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2683   -0.5312   -0.7344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6179   -1.2082   -0.8001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5267   -2.2815   -1.8624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7755   -3.0250   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8584   -4.0451   -2.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1508   -2.5783    2.5461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2830   -4.0425    2.3779 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7914   -0.2883    1.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8875   -0.3076    2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    0.3155    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.3485    2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    1.7759    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    2.4461    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    1.7957    4.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    3.8198    3.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    4.5013    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    3.8165    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9195    1.6456    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    2.0244   -1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    2.7067   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    3.7990   -0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    2.6771   -2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    3.7764   -2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    3.7320   -4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    2.5673   -4.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    1.4581   -4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.2956   -5.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.5365   -3.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.3714   -2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.7615   -2.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.6408   -1.1599 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4084    1.5255   -1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -4.1604   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681   -2.5119   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -2.8254   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -3.6887    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7861   -1.5619    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -2.0932   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.8608   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2312    1.9996    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    0.4362    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    0.3971    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    2.6157    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.5125    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.2225   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    0.1355   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6941   -2.9623   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3593   -4.5572    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -4.4679    3.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5747   -5.6287    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -4.1823    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2911    4.3719    3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931    5.5800    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2422    1.3387   -1.1794 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  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 12 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50  4  1  0  0  0  0
 50 12  1  0  0  0  0
 26 14  1  0  0  0  0
 36 30  1  0  0  0  0
 47 41  1  0  0  0  0
 37 14  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 59  1  6  0  0  0
  6 60  1  1  0  0  0
  7 61  1  0  0  0  0
  7 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
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 20 71  1  0  0  0  0
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 23 73  1  0  0  0  0
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 27 80  1  0  0  0  0
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 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 42 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 87  1  0  0  0  0
 46 88  1  0  0  0  0
 51 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2(O[H])C(=O)C3=C(O[H])C([H])=C([H])C([H])=C3C(=O)[C@]2(S[C@]23C(=O)C4=C([H])C([H])=C([H])C(O[H])=C4C(=O)[C@@]2(O[H])[C@]([H])(O[C@]([H])(C([H])([H])C(=O)O[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O14S/c1-3-7-23-35(47)31(45)27-19(9-5-11-21(27)37)29(43)33(35,15-17(49-23)13-25(39)40)51-34-16-18(14-26(41)42)50-24(8-4-2)36(34,48)32(46)28-20(30(34)44)10-6-12-22(28)38/h5-6,9-12,17-18,23-24,37-38,47-48H,3-4,7-8,13-16H2,1-2H3,(H,39,40)(H,41,42)/t17-,18+,23-,24+,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
WVDAASDTJLZZAH-UNSFVVMRSA-N

> <FORMULA>
C36H38O14S

> <MOLECULAR_WEIGHT>
726.75

> <EXACT_MASS>
726.198227078

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.25133578981672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,3S,4aS,10aR)-4a-{[(1R,3R,4aS,10aS)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
4.047408695

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7138011720042114

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1117601049021677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.456827488799752

> <JCHEM_POLAR_SURFACE_AREA>
242.25999999999996

> <JCHEM_REFRACTIVITY>
177.9399

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3S,4aS,10aR)-4a-{[(1R,3R,4aS,10aS)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
    4.2028   -3.0965   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -2.8068    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -1.7012   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -0.5017   -0.5845 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9998   -0.0537    0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    0.8002    1.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6651    1.2668    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690    1.9673    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761    3.2092    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    1.2923    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.9973    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.5229   -0.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5245    0.6785    0.8502 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.4048    0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2683   -0.5312   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.2082   -0.8001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5267   -2.2815   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -3.0250   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7831   -2.7286   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -4.0451   -2.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863   -1.8209    0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -1.7591    1.3108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1508   -2.5783    2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -4.0425    2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -4.5110    1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -0.2883    1.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8875   -0.3076    2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    0.3155    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.3485    2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    1.7759    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    2.4461    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    1.7957    4.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    3.8198    3.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    4.5013    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    3.8165    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    2.4426    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195    1.6456    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    2.0244   -1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    2.7067   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    3.7990   -0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    2.6771   -2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    3.7764   -2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    3.7320   -4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    2.5673   -4.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    1.4581   -4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.2956   -5.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.5365   -3.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.3714   -2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.7615   -2.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.6408   -1.1599 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4084    1.5255   -1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -4.1604   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681   -2.5119   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -2.8254   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -3.6887    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -2.3887    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.5619    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -2.0932   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.8608   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    0.2759    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    1.9996    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    0.4362    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    0.3971    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    2.6157    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.5125    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.2225   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    0.1355   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -0.4708   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -1.8383   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -2.9623   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -4.8778   -2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.1049    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -2.2275    3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -2.4167    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -4.5572    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -4.4679    3.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -4.1038    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -5.6287    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -4.1823    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.2266    3.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    0.8232    4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    4.3719    3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931    5.5800    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    4.3243    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    4.6709   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    4.6312   -4.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    2.5681   -6.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.2856   -6.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    1.3387   -1.1794 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  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  1
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 12 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  6
 50  4  1  0
 50 12  1  0
 26 14  1  0
 36 30  1  0
 47 41  1  0
 37 14  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  6
  6 60  1  1
  7 61  1  0
  7 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  6
 17 69  1  0
 17 70  1  0
 20 71  1  0
 22 72  1  6
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 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 27 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
 46 88  1  0
 51 89  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       4.203  -3.096  -1.089  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.378  -2.807   0.128  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.339  -1.701  -0.172  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.112  -0.502  -0.585  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.000  -0.054   0.372  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.505   0.800   1.315  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.665   1.267   2.168  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.669   1.967   1.328  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.576   3.209   1.059  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.758   1.292   0.798  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.813   1.997   0.757  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.633   1.523  -0.166  0.00  0.00           C+0
HETATM   13  S   UNK     0       0.525   0.679   0.850  0.00  0.00           S+0
HETATM   14  C   UNK     0      -1.167   0.405   0.448  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.268  -0.531  -0.734  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.618  -1.208  -0.800  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.527  -2.281  -1.862  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.776  -3.025  -2.054  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.783  -2.729  -1.372  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.858  -4.045  -2.973  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.986  -1.821   0.388  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.984  -1.759   1.311  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.151  -2.578   2.546  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.283  -4.043   2.378  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.446  -4.511   1.573  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.791  -0.288   1.674  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.888  -0.308   2.747  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.018   0.316   2.166  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.042  -0.349   2.575  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.129   1.776   2.213  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.763   2.446   3.229  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.327   1.796   4.287  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.806   3.820   3.139  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.235   4.501   2.068  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.607   3.817   1.061  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.558   2.443   1.142  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.920   1.646   0.101  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.018   2.024  -1.091  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.169   2.707  -0.920  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.093   3.799  -0.300  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.804   2.677  -2.311  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.261   3.776  -2.925  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.098   3.732  -4.278  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.099   2.567  -4.995  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.643   1.458  -4.389  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.839   0.296  -5.112  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.989   1.537  -3.046  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.567   0.371  -2.359  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.333  -0.762  -2.853  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.368   0.641  -1.160  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.408   1.526  -1.637  0.00  0.00           O+0
HETATM   52  H   UNK     0       4.500  -4.160  -1.128  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.168  -2.512  -1.080  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.603  -2.825  -1.997  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.892  -3.689   0.558  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.066  -2.389   0.905  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.786  -1.562   0.769  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.730  -2.093  -1.016  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.787  -0.861  -1.437  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.812   0.276   2.027  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.231   2.000   2.894  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.155   0.436   2.715  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.647   0.397   0.367  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.507   2.616   0.203  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.283   2.513   1.597  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.427  -1.222  -0.847  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.243   0.136  -1.648  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.386  -0.471  -1.094  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.118  -1.838  -2.802  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.694  -2.962  -1.504  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.392  -4.878  -2.890  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.045  -2.105   0.817  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.952  -2.228   3.240  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.206  -2.417   3.155  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.359  -4.557   2.001  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.418  -4.468   3.421  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.388  -4.104   2.049  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.575  -5.629   1.679  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.450  -4.182   0.539  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.365  -0.227   3.623  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.340   0.823   4.450  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.291   4.372   3.915  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.293   5.580   2.038  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.145   4.324   0.192  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.122   4.671  -2.334  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.523   4.631  -4.704  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.194   2.568  -6.050  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.571   0.286  -6.085  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.242   1.339  -1.179  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   50   59                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11   60                                             
CONECT    7    6    8   61   62                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   63                                                       
CONECT   11    6   12   64   65                                             
CONECT   12   11   13   39   50                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   26   37                                             
CONECT   15   14   16   66   67                                             
CONECT   16   15   17   21   68                                             
CONECT   17   16   18   69   70                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   71                                                       
CONECT   21   16   22                                                       
CONECT   22   21   23   26   72                                             
CONECT   23   22   24   73   74                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   77   78   79                                             
CONECT   26   22   27   28   14                                             
CONECT   27   26   80                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   81                                                       
CONECT   33   31   34   82                                                  
CONECT   34   33   35   83                                                  
CONECT   35   34   36   84                                                  
CONECT   36   35   37   30                                                  
CONECT   37   36   38   14                                                  
CONECT   38   37                                                            
CONECT   39   12   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43   85                                                  
CONECT   43   42   44   86                                                  
CONECT   44   43   45   87                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   88                                                       
CONECT   47   45   48   41                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51    4   12                                             
CONECT   51   50   89                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   46                                                            
CONECT   89   51                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  188    0
END

RDKit          3D

89 94  0  0  0  0  0  0  0  0999 V2000
    4.2028   -3.0965   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -2.8068    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6651    1.2668    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690    1.9673    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761    3.2092    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8135    1.9973    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.5229   -0.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7626    2.4461    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1693    2.7067   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    3.7990   -0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0987    2.5673   -4.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    1.4581   -4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.2956   -5.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3325   -0.7615   -2.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2312    1.9996    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6466    0.3971    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    2.6157    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.5125    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.2225   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    0.1355   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1183   -1.8383   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0
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  6 11  1  0
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 26 27  1  1
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 31 32  1  0
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 34 35  1  0
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 12 39  1  0
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 48 50  1  0
 50 51  1  6
 50  4  1  0
 50 12  1  0
 26 14  1  0
 36 30  1  0
 47 41  1  0
 37 14  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  6
  6 60  1  1
  7 61  1  0
  7 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  6
 17 69  1  0
 17 70  1  0
 20 71  1  0
 22 72  1  6
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 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 27 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
 46 88  1  0
 51 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(1S,3S,10AR)-4a-{[(1R,3R,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetate	Generator
2-[(1S,3S,10AR)-4a-{[(1R,3R,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetate	Generator
2-[(1S,3S,10AR)-4a-{[(1R,3R,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetic acid	Generator

Chemical Formula

C₃₆H₃₈O₁₄S

Average Mass

726.7500 Da

Monoisotopic Mass

726.19823 Da

IUPAC Name

2-[(1S,3S,4aS,10aR)-4a-{[(1R,3R,4aS,10aS)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid

Traditional Name

[(1S,3S,4aS,10aR)-4a-{[(1R,3R,4aS,10aS)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CCC[C@H]1O[C@H](CC(O)=O)CC2(SC34C[C@H](CC(O)=O)O[C@@H](CCC)[C@@]3(O)C(=O)C3=C(C=CC=C3O)C4=O)C(=O)C3=C(C(O)=CC=C3)C(=O)[C@@]12O

InChI Identifier

InChI=1S/C36H38O14S/c1-3-7-23-35(47)31(45)27-19(9-5-11-21(27)37)29(43)33(35,15-17(49-23)13-25(39)40)51-34-16-18(14-26(41)42)50-24(8-4-2)36(34,48)32(46)28-20(30(34)44)10-6-12-22(28)38/h5-6,9-12,17-18,23-24,37-38,47-48H,3-4,7-8,13-16H2,1-2H3,(H,39,40)(H,41,42)/t17-,18+,23-,24+,33?,34?,35+,36-

InChI Key

WVDAASDTJLZZAH-UNSFVVMRSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. RM-4-15	NPAtlas	23944931

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	1.34	ALOGPS
logP	4.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	242.26 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.94 m³·mol⁻¹	ChemAxon
Polarizability	71.25 Å³	ChemAxon
Number of Rings	6	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

NPA014049

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58826662

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72191968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang X, Shaaban KA, Elshahawi SI, Ponomareva LV, Sunkara M, Zhang Y, Copley GC, Hower JC, Morris AJ, Kharel MK, Thorson JS: Frenolicins C-G, pyranonaphthoquinones from Streptomyces sp. RM-4-15. J Nat Prod. 2013 Aug 23;76(8):1441-7. doi: 10.1021/np400231r. Epub 2013 Aug 14. [PubMed:23944931 ]

Showing NP-Card for Frenolicin G (NP0012012)

MOL for NP0012012 (Frenolicin G)

3D MOL for NP0012012 (Frenolicin G)

3D SDF for NP0012012 (Frenolicin G)

3D-SDF for NP0012012 (Frenolicin G)

PDB for NP0012012 (Frenolicin G)

3D PDB for NP0012012 (Frenolicin G)

SMILES for NP0012012 (Frenolicin G)

INCHI for NP0012012 (Frenolicin G)

Structure for NP0012012 (Frenolicin G)

3D Structure for NP0012012 (Frenolicin G)