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- ChemComp-AS0: 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-D... -

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Basic information

EntryDatabase: PDB chemical components / ID: AS0
NameName: 4-[(11beta,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde oxime

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Chemical information

Composition
Formula: C28H35NO4 / Number of atoms: 68 / Formula weight: 449.582 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AS0 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 14, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C5C=C4C(=C3C(c1ccc(\C=N\O)cc1)CC2(C(CCC2(OC)COC)C3CC4)C)CC5
CACTVS 3.341COC[C]1(CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)C=NO)OC
OpenEye OEToolkits 1.5.0CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)c5ccc(cc5)C=NO

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SMILES CANONICAL

CACTVS 3.341COC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)\C=N\O)OC
OpenEye OEToolkits 1.5.0C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)c5ccc(cc5)\C=N\O

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InChI

InChI 1.03InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1

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InChIKey

InChI 1.03GJMNAFGEUJBOCE-MEQIQULJSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(11alpha,13alpha,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde oxime
OpenEye OEToolkits 1.5.0(8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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