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- ChemComp-5CQ: (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CQ
NameName: (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol

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Chemical information

Composition
Formula: C17H24O2 / Number of atoms: 43 / Formula weight: 260.371 / Formal charge: 0
Others

5di7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5CQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DI7
History
Create componentSep 4, 2015
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c1c(O)cc(c(c1)C2CC3C(CC2)(C)C(CC3)O)C
CACTVS 3.385Cc1cc(O)ccc1[CH]2CC[C]3(C)[CH](O)CC[CH]3C2
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C2CCC3(C(C2)CCC3O)C)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(O)ccc1[C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3C2
OpenEye OEToolkits 1.9.2Cc1cc(ccc1[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]3O)C)O

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InChI

InChI 1.03InChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12-,13+,16-,17-/m0/s1

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InChIKey

InChI 1.03ZTEAIIVUHZBCFL-RMHZUWNSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol
OpenEye OEToolkits 1.9.2(1S,3aR,5S,7aS)-7a-methyl-5-(2-methyl-4-oxidanyl-phenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

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PDB entries

Showing all 1 items

PDB-5di7:
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with an methyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol

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