Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2VT : Summary

Code

2VT

One-letter code

X

Molecule name

N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide
OpenEye OEToolkits 1.7.6 N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2H-indazole-3-carboxamide

Formula

C19 H14 N6 O

Formal charge

0

Molecular weight

342.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c3c4ccccc4nn3
SMILES CACTVS 3.385 O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N
Canonical SMILES CACTVS 3.385 O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N

IUPAC InChI

InChI=1S/C19H14N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h1-8,10,12H,11H2,(H,22,26)(H,23,24)

IUPAC InChI key

QOSKBOUKENYWAA-UHFFFAOYSA-N
2VT

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-27

Last modified at

2014-05-30

Status

Released

Obsoleted

Not Assigned