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- ChemComp-4DV: 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4DV
NameName: 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid

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Chemical information

Composition
Formula: C34H31ClFNO2 / Number of atoms: 70 / Formula weight: 540.067 / Formal charge: 0
Others

4yk5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YK5
History
Create componentMar 4, 2015
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / Nikkaji / 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(Cc5n(Cc1ccc(Cl)cc1)c2c(cc(cc2)c3ccc(c(c3)F)c4ccccc4C)c5C)(C)C
CACTVS 3.385Cc1ccccc1c2ccc(cc2F)c3ccc4n(Cc5ccc(Cl)cc5)c(CC(C)(C)C(O)=O)c(C)c4c3
OpenEye OEToolkits 1.9.2Cc1ccccc1c2ccc(cc2F)c3ccc4c(c3)c(c(n4Cc5ccc(cc5)Cl)CC(C)(C)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1c2ccc(cc2F)c3ccc4n(Cc5ccc(Cl)cc5)c(CC(C)(C)C(O)=O)c(C)c4c3
OpenEye OEToolkits 1.9.2Cc1ccccc1c2ccc(cc2F)c3ccc4c(c3)c(c(n4Cc5ccc(cc5)Cl)CC(C)(C)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)

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InChIKey

InChI 1.03IYCJVTFMIQICDJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
OpenEye OEToolkits 1.9.23-[1-[(4-chlorophenyl)methyl]-5-[3-fluoranyl-4-(2-methylphenyl)phenyl]-3-methyl-indol-2-yl]-2,2-dimethyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-4yk5:
Crystal Structures of mPGES-1 Inhibitor Complexes

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