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- ChemComp-P9A: 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epox... -

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Basic information

EntryDatabase: PDB chemical components / ID: P9A
NameName: 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

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Chemical information

Composition
Formula: C24H29NO7 / Number of atoms: 61 / Formula weight: 443.49 / Formal charge: 0
Others

3g0y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P9A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G0Y
History
Create componentMar 6, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC5(C(=O)CCC34CC2CC(OC2(C3)C)C45)C
CACTVS 3.341C[C]12C[C]34CCC(=O)[C](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)[CH]3[CH](C[CH]1C4)O2
OpenEye OEToolkits 1.5.0CC12CC34CCC(=O)C(C3C(O1)CC2C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@]12C[C@@]34CCC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
OpenEye OEToolkits 1.5.0C[C@@]12C[C@@]34CCC(=O)[C@@]([C@@H]3[C@@H](O1)C[C@@H]2C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

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InChIKey

InChI 1.03XADCWKSMHQPTGH-OFBLZTNGSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

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PDB entries

Showing all 1 items

PDB-3g0y:
Structure of E. coli FabF(C163Q) in complex with dihydroplatensimycin

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