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- ChemComp-O8A: N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1H-benzimidazol-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: O8A
NameName: N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1H-benzimidazol-1-yl]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C17H14F3N3O2S / Number of atoms: 40 / Formula weight: 381.372 / Formal charge: 0
Others

3o8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O8A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O8A
History
Create componentAug 10, 2010
Modify aromatic flagJun 4, 2011
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 12.01FC(F)(F)Oc4cc3nc(n(c1sc(cc1)C(=O)NC2CC2)c3cc4)C
CACTVS 3.370Cc1nc2cc(OC(F)(F)F)ccc2n1c3sc(cc3)C(=O)NC4CC4
OpenEye OEToolkits 1.7.0Cc1nc2cc(ccc2n1c3ccc(s3)C(=O)NC4CC4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.370Cc1nc2cc(OC(F)(F)F)ccc2n1c3sc(cc3)C(=O)NC4CC4
OpenEye OEToolkits 1.7.0Cc1nc2cc(ccc2n1c3ccc(s3)C(=O)NC4CC4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H14F3N3O2S/c1-9-21-12-8-11(25-17(18,19)20)4-5-13(12)23(9)15-7-6-14(26-15)16(24)22-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,24)

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InChIKey

InChI 1.03ACFOZQUWTKSSQQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1H-benzimidazol-1-yl]thiophene-2-carboxamide
OpenEye OEToolkits 1.7.0N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3o8a:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with novel Inhibitor Genz667348

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