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- ChemComp-BAX: 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]... -

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Basic information

EntryDatabase: PDB chemical components / ID: BAX
NameName: 4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-N-methylpyridine-2-carboxamide
Synonyms: Sorafenib
Commentinhibitor*YM

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Chemical information

Composition
Formula: C21H16ClF3N4O3 / Number of atoms: 48 / Formula weight: 464.825 / Formal charge: 0
Others

1uwh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BAX / Model coordinates PDB-ID: 1UWH
History
Create componentFeb 5, 2004
Modify descriptorJun 4, 2011
Modify synonymsSep 20, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / 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(c3nccc(Oc2ccc(NC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F)cc2)c3)NC
CACTVS 3.341CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
OpenEye OEToolkits 1.5.0CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.341CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
OpenEye OEToolkits 1.5.0CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)

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InChIKey

InChI 1.03MLDQJTXFUGDVEO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide
OpenEye OEToolkits 1.5.04-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide

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