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- ChemComp-7JY: 7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JY
NameName: 7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid

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Chemical information

Composition
Formula: C31H31ClO8S / Number of atoms: 72 / Formula weight: 599.091 / Formal charge: 0
Others

5tm7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TM7
History
Create componentNov 2, 2016
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01C=1(C3CC(C(C=1c2ccc(cc2)OCCCCCCC(=O)O)O3)S(=O)(=O)Oc4cc(ccc4)Cl)c5ccc(cc5)O
CACTVS 3.385OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C31H31ClO8S/c32-22-6-5-7-25(18-22)40-41(36,37)27-19-26-29(20-9-13-23(33)14-10-20)30(31(27)39-26)21-11-15-24(16-12-21)38-17-4-2-1-3-8-28(34)35/h5-7,9-16,18,26-27,31,33H,1-4,8,17,19H2,(H,34,35)/t26-,27+,31+/m0/s1

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InChIKey

InChI 1.03PNGZUHNZQOIDIO-SWFBWHSRSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
OpenEye OEToolkits 2.0.67-[4-[(1~{S},4~{S},6~{R})-6-(3-chloranylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]heptanoic acid

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PDB entries

Showing all 1 items

PDB-5tm7:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 7-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)heptanoic acid

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