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- ChemComp-4HI: (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4HI
NameName: (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid

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Chemical information

Composition
Formula: C27H32FN3O5 / Number of atoms: 68 / Formula weight: 497.558 / Formal charge: 0
Others

3ccw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4HI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CCW
History
Create componentFeb 27, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 10.04O=C(O)CC(O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NCc3ccccc3)C(C)C
CACTVS 3.341CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)NCc2ccccc2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0CC(C)c1c(nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NCc3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccccc2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0CC(C)c1c(nc(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NCc3ccccc3

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InChI

InChI 1.03InChI=1S/C27H32FN3O5/c1-17(2)25-24(27(36)29-16-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(25)13-12-21(32)14-22(33)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22-/m1/s1

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InChIKey

InChI 1.03ATGOOVTXNDYCBK-FGZHOGPDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylmethylcarbamoyl)-5-propan-2-yl-imidazol-1-yl]-3,5-dihydroxy-heptanoic acid

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PDB entries

Showing all 1 items

PDB-3ccw:
Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors

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