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Summary Geometry Related PDB entries

276

Summary

Name:	4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
Formula:	C21 H15 Cl F3 N5 O2
Formal charge:	0
Formula weight:	461.824 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-6-yl)oxy]-N-methylpyridine-2-carboxamide
OpenEye OEToolkits	1.5.0	4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(ccc1Cl)Nc4nc3ccc(Oc2ccnc(C(=O)NC)c2)cc3n4
SMILES_CANONICAL	CACTVS	3.341	CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(c4)C(F)(F)F)[nH]c3c2)ccn1
SMILES	CACTVS	3.341	CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(c4)C(F)(F)F)[nH]c3c2)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)[nH]c(n3)Nc4ccc(c(c4)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	1.5.0	CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)[nH]c(n3)Nc4ccc(c(c4)C(F)(F)F)Cl
InChI	InChI	1.03	InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)
InChIKey	InChI	1.03	ZJLSMLDOCGOURY-UHFFFAOYSA-N

218853

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