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- ChemComp-699: (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 699
NameName: (2S,4S,5R)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

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Chemical information

Composition
Formula: C22H22F3NO5S / Number of atoms: 54 / Formula weight: 469.474 / Formal charge: 0
Others

2jc0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 699 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2JC0
History
Create componentDec 18, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04FC(F)(F)c1ccc(cc1)C(=O)N2C(C(=O)O)(CC(C(=O)O)C2c3sccc3)CC(C)C
CACTVS 3.341CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(F)(F)F)c3sccc3)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2)C(F)(F)F)c3cccs3)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(F)(F)F)c3sccc3)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(F)(F)F)c3cccs3)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1

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InChIKey

InChI 1.03ZNCZVHCYBGHCHA-XPIZARPCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-{[4-(trifluoromethyl)phenyl]carbonyl}pyrrolidine-2,4-dicarboxylic acid
OpenEye OEToolkits 1.5.0(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]carbonyl-pyrrolidine-2,4-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-2jc0:
CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB655264

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