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- ChemComp-9HI: (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluoropheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9HI
NameName: (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid

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Chemical information

Composition
Formula: C33H35F2N3O7S / Number of atoms: 81 / Formula weight: 655.709 / Formal charge: 0
Others

3cdb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9HI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CDB
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(N)c1ccc(cc1)NS(=O)(=O)c3c(c(c2ccc(F)cc2)n(c3C(C)C)CCC(O)CC(O)CC(=O)O)c4ccc(F)cc4
CACTVS 3.341CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1[S](=O)(=O)Nc4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccc(cc3)F)S(=O)(=O)Nc4ccc(cc4)C(=O)N

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SMILES CANONICAL

CACTVS 3.341CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1[S](=O)(=O)Nc4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccc(cc3)F)S(=O)(=O)Nc4ccc(cc4)C(=O)N

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InChI

InChI 1.03InChI=1S/C33H35F2N3O7S/c1-19(2)30-32(46(44,45)37-25-13-7-22(8-14-25)33(36)43)29(20-3-9-23(34)10-4-20)31(21-5-11-24(35)12-6-21)38(30)16-15-26(39)17-27(40)18-28(41)42/h3-14,19,26-27,37,39-40H,15-18H2,1-2H3,(H2,36,43)(H,41,42)/t26-,27-/m1/s1

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InChIKey

InChI 1.03IYYNBGFAAGBIAX-KAYWLYCHSA-N

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SYSTEMATIC NAME

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

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PDB entries

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

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