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- ChemComp-ILB: 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBON... -

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Basic information

EntryDatabase: PDB chemical components / ID: ILB
NameName: 2-({[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopent-1-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C20H14F5NO4 / Number of atoms: 44 / Formula weight: 427.321 / Formal charge: 0
Others

2fpt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ILB / Model coordinates PDB-ID: 2FPT
History
Create componentJan 18, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / 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(C1=C(C(=O)O)CCC1)Nc3c(F)cc(c2cccc(OC(F)(F)F)c2)cc3F
CACTVS 3.341OC(=O)C1=C(CCC1)C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)C3=C(CCC3)C(=O)O)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)C1=C(CCC1)C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)C3=C(CCC3)C(=O)O)F

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InChI

InChI 1.03InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)

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InChIKey

InChI 1.03VTGXLCZUWFYELR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.02-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2fpt:
Dual Binding Mode of a Novel Series of DHODH inhibitors

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