Chemical Components in the PDB

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P9C : Summary

Code

P9C

One-letter code

X

Molecule name

3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

Formula

C30 H33 N O7

Formal charge

0

Molecular weight

519.586 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC3(C(=O)CC(c2ccccc2)C46C3C5OC(C)(C4)C(C5)C6)C
SMILES CACTVS 3.341 C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C[CH]4c6ccccc6
SMILES OpenEye OEToolkits 1.5.0 CC12CC34CC1CC(C3C(C(=O)CC4c5ccccc5)(C)CCC(=O)Nc6c(ccc(c6O)C(=O)O)O)O2
Canonical SMILES CACTVS 3.341 C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C[C@@H]4c6ccccc6
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C[C@@H]4c5ccccc5)(C)CCC(=O)Nc6c(ccc(c6O)C(=O)O)O)O2

IUPAC InChI

InChI=1S/C30H33NO7/c1-28(11-10-23(34)31-24-20(32)9-8-18(25(24)35)27(36)37)22(33)13-19(16-6-4-3-5-7-16)30-14-17-12-21(26(28)30)38-29(17,2)15-30/h3-9,17,19,21,26,32,35H,10-15H2,1-2H3,(H,31,34)(H,36,37)/t17-,19-,21+,26+,28-,29+,30+/m1/s1

IUPAC InChI key

WDRJLSQVOAFEDA-ZORPPZNDSA-N
P9C

wwPDB Information

Atom count

71 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned