Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

276 : Summary

Code

276

One-letter code

X

Molecule name

4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide

Systematic names

ProgramVersionName
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

Formula

C21 H15 Cl F3 N5 O2

Formal charge

0

Molecular weight

461.824 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cc(ccc1Cl)Nc4nc3ccc(Oc2ccnc(C(=O)NC)c2)cc3n4
SMILES CACTVS 3.341 CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(c4)C(F)(F)F)[nH]c3c2)ccn1
SMILES OpenEye OEToolkits 1.5.0 CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)[nH]c(n3)Nc4ccc(c(c4)C(F)(F)F)Cl
Canonical SMILES CACTVS 3.341 CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(c4)C(F)(F)F)[nH]c3c2)ccn1
Canonical SMILES OpenEye OEToolkits 1.5.0 CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)[nH]c(n3)Nc4ccc(c(c4)C(F)(F)F)Cl

IUPAC InChI

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)

IUPAC InChI key

ZJLSMLDOCGOURY-UHFFFAOYSA-N
276

wwPDB Information

Atom count

47 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-08-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned