Chemical Components in the PDB

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0VN : Summary

Code

0VN

One-letter code

X

Molecule name

2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile
OpenEye OEToolkits 1.7.6 2-[(4-tert-butylphenyl)amino]-3H-benzimidazole-5-carbonitrile

Formula

C18 H18 N4

Formal charge

0

Molecular weight

290.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2
SMILES CACTVS 3.370 CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N
Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N

IUPAC InChI

InChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22)

IUPAC InChI key

BQPYYTDDPDJCGA-UHFFFAOYSA-N
0VN

wwPDB Information

Atom count

40 (22 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