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- ChemComp-7I0: (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)bu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7I0
NameName: (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid

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Chemical information

Composition
Formula: C26H20ClFN2O2 / Number of atoms: 52 / Formula weight: 446.901 / Formal charge: 0
Others

7rs4

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7I0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RS4
History
Create componentAug 11, 2021
Initial releaseSep 8, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / 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 12.01O=C(O)/C=C/c1ccc(cc1)C(/c1cc2c[NH]nc2cc1)=C(/CC)c1ccc(F)cc1Cl
CACTVS 3.385CCC(c1ccc(F)cc1Cl)=C(c2ccc(C=CC(O)=O)cc2)c3ccc4n[nH]cc4c3
OpenEye OEToolkits 2.0.7CCC(=C(c1ccc(cc1)C=CC(=O)O)c2ccc3c(c2)c[nH]n3)c4ccc(cc4Cl)F

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SMILES CANONICAL

CACTVS 3.385CC\C(c1ccc(F)cc1Cl)=C(c2ccc(\C=C\C(O)=O)cc2)/c3ccc4n[nH]cc4c3
OpenEye OEToolkits 2.0.7CC/C(=C(/c1ccc(cc1)/C=C/C(=O)O)\c2ccc3c(c2)c[nH]n3)/c4ccc(cc4Cl)F

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InChI

InChI 1.03InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+

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InChIKey

InChI 1.03BURHGPHDEVGCEZ-KJGLQBJMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
OpenEye OEToolkits 2.0.7(~{E})-3-[4-[(~{E})-2-(2-chloranyl-4-fluoranyl-phenyl)-1-(2~{H}-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-7rs4:
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-8

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