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- ChemComp-CZA: (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZA
NameName: (6ar,11as,11br)-10-acetyl-9-hydroxy-7,7-dimethyl-2,6,6A,7,11A,11B-hexahydro-11H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-11-one

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Chemical information

Composition
Formula: C20H20N2O3 / Number of atoms: 45 / Formula weight: 336.384 / Formal charge: 0
Others

2o9j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZA / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2O9J
History
Create componentDec 20, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C4C(C(=O)C)=C(O)N5C(C3Cc2c1c(cnc1ccc2)C3C45)(C)C
CACTVS 3.341CC(=O)C1=C(O)N2[CH]([CH]3[CH](Cc4cccc5[nH]cc3c45)C2(C)C)C1=O
OpenEye OEToolkits 1.5.0CC(=O)C1=C(N2C(C1=O)C3c4c[nH]c5c4c(ccc5)CC3C2(C)C)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)C1=C(O)N2[C@@H]([C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C2(C)C)C1=O
OpenEye OEToolkits 1.5.0CC(=O)C1=C(N2[C@H](C1=O)[C@H]3c4c[nH]c5c4c(ccc5)C[C@H]3C2(C)C)O

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InChI

InChI 1.03InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1

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InChIKey

InChI 1.03RLOAZVAJNNPPDI-DQYPLSBCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6aR,11aS,11bR)-10-acetyl-9-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-11H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-11-one

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