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- ChemComp-77W: (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 77W
NameName: (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid

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Chemical information

Composition
Formula: C25H22FNO3 / Number of atoms: 52 / Formula weight: 403.445 / Formal charge: 0
Others

5t92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 77W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T92
History
Create componentSep 9, 2016
Initial releaseMar 29, 2017
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c4c(cc3CCN(c1ccc(cc1)F)C(C)(c2ccc(cc2)[C@H]=[C@H]C(O)=O)c3c4)O
CACTVS 3.385C[C]1(N(CCc2cc(O)ccc12)c3ccc(F)cc3)c4ccc(C=CC(O)=O)cc4
OpenEye OEToolkits 2.0.6CC1(c2ccc(cc2CCN1c3ccc(cc3)F)O)c4ccc(cc4)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(N(CCc2cc(O)ccc12)c3ccc(F)cc3)c4ccc(/C=C/C(O)=O)cc4
OpenEye OEToolkits 2.0.6C[C@]1(c2ccc(cc2CCN1c3ccc(cc3)F)O)c4ccc(cc4)/C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C25H22FNO3/c1-25(19-5-2-17(3-6-19)4-13-24(29)30)23-12-11-22(28)16-18(23)14-15-27(25)21-9-7-20(26)8-10-21/h2-13,16,28H,14-15H2,1H3,(H,29,30)/b13-4+/t25-/m1/s1

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InChIKey

InChI 1.03NZVCGXAIFBXHCL-UITUQSNXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid
OpenEye OEToolkits 2.0.6(~{E})-3-[4-[(1~{R})-2-(4-fluorophenyl)-1-methyl-6-oxidanyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-5t92:
ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methy l-1,2,3,4- tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid

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