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- ChemComp-1M9: 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1M9
NameName: 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid

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Chemical information

Composition
Formula: C25H28F3NO4 / Number of atoms: 61 / Formula weight: 463.489 / Formal charge: 0
Others

4jjs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1M9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JJS
History
Create componentMar 26, 2013
Initial releaseJun 12, 2013
External linksUniChem / ChemSpider / ChEMBL / 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(N(c2ccc(Oc1ccccc1C(F)(F)F)cc2C(=O)O)C(C)C)C3CCC(C)CC3
CACTVS 3.370CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3C(F)(F)F)C(C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3C(F)(F)F)C(C)C

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InChI

InChI 1.03InChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)/t16-,17-

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InChIKey

InChI 1.03ZPYBKNRAVNWEQX-QAQDUYKDSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
OpenEye OEToolkits 1.7.62-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

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PDB entries

Showing all 1 items

PDB-4jjs:
Crystal structure of HCV NS5B polymerase in complex with COMPOUND 2

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