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- ChemComp-ECS: 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE -

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Basic information

EntryDatabase: PDB chemical components / ID: ECS
NameName: 2,3,17beta-trihydroxy-1,3,5(10)-estratriene

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Chemical information

Composition
Formula: C18H24O3 / Number of atoms: 45 / Formula weight: 288.381 / Formal charge: 0
Others

2bw7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ECS / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2BW7
History
Create componentJul 12, 2005
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 10.04Oc1cc4c(cc1O)C3CCC2(C(CCC2O)C3CC4)C
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)c(O)cc34)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)O

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InChI

InChI 1.03InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

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InChIKey

InChI 1.03DILDHNKDVHLEQB-XSSYPUMDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-2,3,17-triol
OpenEye OEToolkits 1.5.0(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol

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PDB entries

Showing all 1 items

PDB-2bw7:
A novel mechanism for adenylyl cyclase inhibition from the crystal structure of its complex with catechol estrogen

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