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- ChemComp-GIG: METHYL (5-{4-[({[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONY... -

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Basic information

EntryDatabase: PDB chemical components / ID: GIG
NameName: methyl (5-{4-[({[2-fluoro-5-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-1H-benzimidazol-2-yl)carbamate

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Chemical information

Composition
Formula: C23H17F4N5O4 / Number of atoms: 53 / Formula weight: 503.406 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GIG / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 10, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc4ccc(Oc3ccc2c(nc(n2)NC(=O)OC)c3)cc4
CACTVS 3.341COC(=O)Nc1[nH]c2ccc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2n1
OpenEye OEToolkits 1.5.0COC(=O)Nc1[nH]c2ccc(cc2n1)Oc3ccc(cc3)NC(=O)Nc4cc(ccc4F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341COC(=O)Nc1[nH]c2ccc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2n1
OpenEye OEToolkits 1.5.0COC(=O)Nc1[nH]c2ccc(cc2n1)Oc3ccc(cc3)NC(=O)Nc4cc(ccc4F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H17F4N5O4/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34)

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InChIKey

InChI 1.03KADQEUOYNAPXRD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl {5-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1H-benzimidazol-2-yl}carbamate
OpenEye OEToolkits 1.5.0methyl N-[5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-2oh4:
Crystal structure of Vegfr2 with a benzimidazole-urea inhibitor

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