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- ChemComp-WST: (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENT... -

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Basic information

EntryDatabase: PDB chemical components / ID: WST
NameName: (3as,4R,9br)-4-(4-hydroxyphenyl)-1,2,3,3A,4,9B-hexahydrocyclopenta[C]chromen-9-ol

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Chemical information

Composition
Formula: C18H18O3 / Number of atoms: 39 / Formula weight: 282.334 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: WST / Ideal coordinates details: Corina V3.40
History
Create componentMay 14, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 10.04Oc1ccc(cc1)C4Oc2c(c(O)ccc2)C3CCCC34
CACTVS 3.341Oc1ccc(cc1)[CH]2Oc3cccc(O)c3[CH]4CCC[CH]24
OpenEye OEToolkits 1.5.0c1cc(c2c(c1)OC(C3C2CCC3)c4ccc(cc4)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[C@@H]4CCC[C@H]24
OpenEye OEToolkits 1.5.0c1cc(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O

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InChI

InChI 1.03InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1

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InChIKey

InChI 1.03FSYFYSFYUHBIHE-GLJUWKHASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol
OpenEye OEToolkits 1.5.0(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol

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PDB entries

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PDB-2pog:
Benzopyrans as Selective Estrogen Receptor b Agonists (SERBAs). Part 2: Structure Activity Relationship Studies on the Benzopyran Scaffold.

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