NP-MRD: Showing NP-Card for Chlamydocin (NP0021497)

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Record Information

Version

2.0

Created at

2021-01-06 06:46:43 UTC

Updated at

2021-07-15 17:36:31 UTC

NP-MRD ID

NP0021497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlamydocin

Provided By

NPAtlas

Description

Chlamydocin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Chlamydocin is found in Diheterospora chlamydosporia and Unknown-fungus sp.. Chlamydocin was first documented in 1974 (PMID: 4857466). Based on a literature review very few articles have been published on chlamydocin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108003D          

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M  END

     RDKit          3D

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 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 26 28  1  0
 28 29  1  0
 29 30  1  0
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 31 32  1  0
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 33 34  1  0
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 28 36  1  0
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 37  2  1  0
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 35 30  1  0
  1 39  1  0
  1 40  1  0
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  3 43  1  0
  3 44  1  0
  4 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
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 15 57  1  6
 16 58  1  0
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 18 60  1  0
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 24 67  1  0
 28 68  1  1
 29 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
M  END


  Mrv1652307042108003D          

 76 79  0  0  0  0            999 V2000
    0.6598   -1.9147    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -1.1238   -1.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4582   -2.1797   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.1855   -1.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    0.0406   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.0102   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.3188    0.9170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9636   -0.2354    1.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0537   -1.6986    1.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3178   -2.2934    1.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5824   -1.7945    1.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6926   -2.0003   -0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0033   -1.4792   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0145   -2.1868   -0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1828   -0.1761   -1.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1345    0.8423   -1.6063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2412   -0.0565   -2.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.7386    1.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    2.4633    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    3.2583    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    2.3768    0.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3178    3.8323    0.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7596    4.3197    2.0400 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1124    3.0807    2.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9717    1.9536    1.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    0.7440    1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.1385    2.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.0460    0.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7750    0.4699    0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5183   -0.1590   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    0.4207   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -0.2130   -2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -1.4423   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039   -2.0136   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039   -1.3861   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.3657   -0.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.4329   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.5728   -2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.4879    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -2.8463   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.3142    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.7001   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -2.8248   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -2.8108   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3726   -2.2303    2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6644   -3.0908   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162   -1.5059   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902    0.1083   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.8221   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496    1.8692   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    2.2739    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.8862    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    4.4025    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    3.8894   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    4.9758    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    4.9552    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.9212    3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    3.2261    3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -1.0582    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.5691    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    0.2906    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    1.4023   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    0.2231   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100   -1.9661   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   -2.9938   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -1.9037    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    1.3543   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 37  2  1  0  0  0  0
 17 15  1  0  0  0  0
 25 21  1  0  0  0  0
 35 30  1  0  0  0  0
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 15 57  1  6  0  0  0
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 18 60  1  0  0  0  0
 21 61  1  6  0  0  0
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 24 66  1  0  0  0  0
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 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 31 71  1  0  0  0  0
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 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[C@]1([H])OC1([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O6/c1-28(2)27(37)30-20(16-18-10-5-3-6-11-18)26(36)32-15-9-13-21(32)25(35)29-19(24(34)31-28)12-7-4-8-14-22(33)23-17-38-23/h3,5-6,10-11,19-21,23H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t19-,20-,21+,23+/m0/s1

> <INCHI_KEY>
SGYJGGKDGBXCNY-ZDIDWYTNSA-N

> <FORMULA>
C28H38N4O6

> <MOLECULAR_WEIGHT>
526.634

> <EXACT_MASS>
526.27913496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.76678069763628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-{6-[(2R)-oxiran-2-yl]-6-oxohexyl}-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.392172456666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.28620827354183

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.71572828231764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2301096168671566

> <JCHEM_POLAR_SURFACE_AREA>
137.21

> <JCHEM_REFRACTIVITY>
138.58520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-{6-[(2R)-oxiran-2-yl]-6-oxohexyl}-octahydro-2H-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
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   -0.3911   -0.1855   -1.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    0.0406   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.0102   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.3188    0.9170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9636   -0.2354    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -1.6986    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -2.2934    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5824   -1.7945    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5190    3.2583    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7596    4.3197    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    3.0807    2.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6583    0.4207   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -0.2130   -2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -1.4423   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3623   -2.8248   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -2.8108   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    0.4169   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -0.2612    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.2830    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -0.0277    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -2.0100    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -2.1830    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028   -3.4112    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -2.2303    2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -2.3836    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -0.7355    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -3.0908   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162   -1.5059   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902    0.1083   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.8221   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496    1.8692   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    2.2739    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.8862    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    4.4025    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    3.8894   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    4.9758    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    4.9552    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.9212    3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    3.2261    3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -1.0582    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.5691    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    0.2906    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    1.4023   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    0.2231   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100   -1.9661   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   -2.9938   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -1.9037    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    1.3543   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37  2  1  0
 17 15  1  0
 25 21  1  0
 35 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 18 60  1  0
 21 61  1  6
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 28 68  1  1
 29 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.660  -1.915   0.130  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.694  -1.124  -1.120  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.458  -2.180  -2.235  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.391  -0.186  -1.301  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.521   0.041  -0.535  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.648   0.010  -1.153  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.625   0.319   0.917  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.964  -0.235   1.433  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.054  -1.699   1.214  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.318  -2.293   1.707  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.582  -1.795   1.111  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.693  -2.000  -0.366  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.003  -1.479  -0.866  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.014  -2.187  -0.726  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.183  -0.176  -1.517  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.135   0.842  -1.606  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.241  -0.057  -2.662  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.567   1.739   1.206  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.420   2.463   1.616  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.519   3.258   2.587  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.927   2.377   0.997  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.318   3.832   0.683  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.760   4.320   2.040  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.112   3.081   2.817  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.972   1.954   1.884  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.679   0.744   1.858  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.837   0.139   2.988  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.283   0.046   0.717  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.775   0.470   0.731  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.518  -0.159  -0.369  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.658   0.421  -1.611  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.364  -0.213  -2.610  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.950  -1.442  -2.401  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.804  -2.014  -1.153  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.104  -1.386  -0.160  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.743   0.366  -0.578  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.959  -0.433  -1.424  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.412  -0.573  -2.620  0.00  0.00           O+0
HETATM   39  H   UNK     0       1.068  -1.488   1.031  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.277  -2.846  -0.060  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.373  -2.314   0.237  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.292  -1.700  -3.198  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.362  -2.825  -2.185  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.395  -2.811  -1.903  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.276   0.417  -2.179  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.878  -0.261   1.467  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.741   0.283   0.837  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.036  -0.028   2.510  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.913  -2.010   0.159  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.217  -2.183   1.777  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.303  -3.411   1.531  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.373  -2.230   2.835  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.415  -2.384   1.579  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.808  -0.736   1.348  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.664  -3.091  -0.629  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.916  -1.506  -0.963  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.190   0.108  -1.847  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.259   0.822  -0.936  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.450   1.869  -1.865  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.471   2.274   1.098  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.910   1.886   0.015  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.405   4.402   0.410  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.106   3.889  -0.067  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.049   4.976   2.543  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.670   4.955   1.845  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.457   2.921   3.719  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.113   3.226   3.212  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.357  -1.058   0.914  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.771   1.569   0.557  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.203   0.291   1.721  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.212   1.402  -1.836  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.491   0.223  -3.605  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.510  -1.966  -3.163  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.272  -2.994  -0.989  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.031  -1.904   0.808  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.012   1.354  -0.899  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4   37                                             
CONECT    3    2   42   43   44                                             
CONECT    4    2    5   45                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   18   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   10   12   53   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   15                                                       
CONECT   18    7   19   60                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25   61                                             
CONECT   22   21   23   62   63                                             
CONECT   23   22   24   64   65                                             
CONECT   24   23   25   66   67                                             
CONECT   25   24   26   21                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36   68                                             
CONECT   29   28   30   69   70                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   71                                                  
CONECT   32   31   33   72                                                  
CONECT   33   32   34   73                                                  
CONECT   34   33   35   74                                                  
CONECT   35   34   30   75                                                  
CONECT   36   28   37   76                                                  
CONECT   37   36   38    2                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    0.6598   -1.9147    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -1.1238   -1.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4582   -2.1797   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.1855   -1.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    0.0406   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.0102   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.3188    0.9170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9636   -0.2354    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -1.6986    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -2.2934    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5824   -1.7945    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926   -2.0003   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033   -1.4792   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0145   -2.1868   -0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1828   -0.1761   -1.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1345    0.8423   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -0.0565   -2.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.7386    1.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    2.4633    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    3.2583    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    2.3768    0.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3178    3.8323    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    4.3197    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    3.0807    2.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    1.9536    1.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    0.7440    1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.1385    2.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.0460    0.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7750    0.4699    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183   -0.1590   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    0.4207   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -0.2130   -2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -1.4423   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039   -2.0136   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039   -1.3861   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.3657   -0.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.4329   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.5728   -2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.4879    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -2.8463   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.3142    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.7001   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -2.8248   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -2.8108   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    0.4169   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -0.2612    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.2830    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -0.0277    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -2.0100    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -2.1830    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028   -3.4112    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -2.2303    2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -2.3836    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -0.7355    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -3.0908   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162   -1.5059   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902    0.1083   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.8221   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496    1.8692   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    2.2739    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.8862    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    4.4025    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    3.8894   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    4.9758    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    4.9552    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.9212    3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    3.2261    3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -1.0582    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.5691    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    0.2906    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    1.4023   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    0.2231   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100   -1.9661   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   -2.9938   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -1.9037    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    1.3543   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈N₄O₆

Average Mass

526.6340 Da

Monoisotopic Mass

526.27913 Da

IUPAC Name

(3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-{6-[(2R)-oxiran-2-yl]-6-oxohexyl}-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

Traditional Name

(3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-{6-[(2R)-oxiran-2-yl]-6-oxohexyl}-octahydro-2H-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

CAS Registry Number

Not Available

SMILES

CC1(C)NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C28H38N4O6/c1-28(2)27(37)30-20(16-18-10-5-3-6-11-18)26(36)32-15-9-13-21(32)25(35)29-19(24(34)31-28)12-7-4-8-14-22(33)23-17-38-23/h3,5-6,10-11,19-21,23H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t19-,20-,21+,23?/m0/s1

InChI Key

SGYJGGKDGBXCNY-ZDIDWYTNSA-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
Pochonia chlamydosporia	-	KNApSAcK
Unknown-fungus sp.	NPAtlas	4857466

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.45	ALOGPS
logP	1.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	137.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.59 m³·mol⁻¹	ChemAxon
Polarizability	55.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019309

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034934

Chemspider ID

8134129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9958520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Closse A, Huguenin R: [Isolation and structural clarification of chlamydocin]. Helv Chim Acta. 1974 Apr 27;57(3):533-45. doi: 10.1002/hlca.19740570306. [PubMed:4857466 ]

Showing NP-Card for Chlamydocin (NP0021497)

MOL for NP0021497 (Chlamydocin)

3D MOL for NP0021497 (Chlamydocin)

3D SDF for NP0021497 (Chlamydocin)

3D-SDF for NP0021497 (Chlamydocin)

PDB for NP0021497 (Chlamydocin)

3D PDB for NP0021497 (Chlamydocin)

SMILES for NP0021497 (Chlamydocin)

INCHI for NP0021497 (Chlamydocin)

Structure for NP0021497 (Chlamydocin)

3D Structure for NP0021497 (Chlamydocin)