Chemical Components in the PDB

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0VM : Summary

Code

0VM

One-letter code

X

Molecule name

2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile
OpenEye OEToolkits 1.7.6 2-[[4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]amino]-3H-benzimidazole-5-carbonitrile

Formula

C20 H12 F3 N5 O

Formal charge

0

Molecular weight

395.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c4cccnc4Oc1ccc(cc1)Nc3nc2ccc(C#N)cc2n3
SMILES CACTVS 3.370 FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4cc(ccc4n3)C#N)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)Oc2ccc(cc2)Nc3[nH]c4cc(ccc4n3)C#N)C(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4cc(ccc4n3)C#N)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)Oc2ccc(cc2)Nc3[nH]c4cc(ccc4n3)C#N)C(F)(F)F

IUPAC InChI

InChI=1S/C20H12F3N5O/c21-20(22,23)15-2-1-9-25-18(15)29-14-6-4-13(5-7-14)26-19-27-16-8-3-12(11-24)10-17(16)28-19/h1-10H,(H2,26,27,28)

IUPAC InChI key

GAHCTGQCJXQYNK-UHFFFAOYSA-N
0VM

wwPDB Information

Atom count

41 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-13

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned