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- ChemComp-882: (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 882
NameName: (3R,5R)-7-[5-(anilinocarbonyl)-3,4-bis(4-fluorophenyl)-1-isopropyl-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoic acid

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Chemical information

Composition
Formula: C33H34F2N2O5 / Number of atoms: 76 / Formula weight: 576.63 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 882 / Ideal coordinates details: Corina V3.40
History
Create componentMay 30, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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)CCc2c(c(c(C(=O)Nc1ccccc1)n2C(C)C)c3ccc(F)cc3)c4ccc(F)cc4
CACTVS 3.341CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C33H34F2N2O5/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(21-8-12-23(34)13-9-21)31(22-10-14-24(35)15-11-22)32(37)33(42)36-25-6-4-3-5-7-25/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1

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InChIKey

InChI 1.03VZMMUQFHUUOVEM-KAYWLYCHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-2q1l:
Design and Synthesis of Pyrrole-based, Hepatoselective HMG-CoA Reductase Inhibitors

PDB-3cd7:
Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors

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