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- ChemComp-L5B: 6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrroli... -

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Basic information

EntryDatabase: PDB chemical components / ID: L5B
NameName: 6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid

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Chemical information

Composition
Formula: C31H30Cl2FNO3 / Number of atoms: 68 / Formula weight: 554.479 / Formal charge: 0
Others

6sbo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L5B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SBO
History
Create componentJul 22, 2019
Initial releaseNov 27, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[CH]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C(CCCc3c2ccc(c3)C(=O)O)c4ccc(cc4Cl)Cl)OC5CCN(C5)CCCF

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C(CCCc3c2ccc(c3)C(=O)O)c4ccc(cc4Cl)Cl)O[C@H]5CCN(C5)CCCF

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InChI

InChI 1.03InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1

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InChIKey

InChI 1.03KISZAGQTIXIVAR-VWLOTQADSA-N

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PDB entries

Showing all 1 items

PDB-6sbo:
Estrogen receptor mutant L536S

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