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- ChemComp-7E1: 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7E1
NameName: 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid
Synonyms: (E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid

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Chemical information

Composition
Formula: C30H27ClO7S / Number of atoms: 66 / Formula weight: 567.049 / Formal charge: 0
Others

5tml

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TML
History
Create componentOct 13, 2016
Initial releaseJan 18, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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(ccc(c1)O)C4=C(c2ccc([C@H]=CCCCC(O)=O)cc2)C5C(S(Oc3cc(Cl)ccc3)(=O)=O)CC4O5
CACTVS 3.385OC(=O)CCCC=Cc1ccc(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)C=CCCCC(=O)O)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCC=Cc1ccc(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)C=CCCCC(=O)O)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C30H27ClO7S/c31-22-6-4-7-24(17-22)38-39(35,36)26-18-25-28(20-13-15-23(32)16-14-20)29(30(26)37-25)21-11-9-19(10-12-21)5-2-1-3-8-27(33)34/h2,4-7,9-17,25-26,30,32H,1,3,8,18H2,(H,33,34)/t25-,26+,30+/m0/s1

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InChIKey

InChI 1.03FINMBDLAPNASJO-LUXHBGHRSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid
OpenEye OEToolkits 2.0.66-[4-[(1~{S},4~{S},6~{R})-6-(3-chloranylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]hex-5-enoic acid

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PDB entries

Showing all 1 items

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

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