Chemical Components in the PDB

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2VU : Summary

Code

2VU

One-letter code

X

Molecule name

N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
OpenEye OEToolkits 1.7.6 N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

Formula

C22 H16 N8 O

Formal charge

0

Molecular weight

408.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45
SMILES CACTVS 3.385 O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
Canonical SMILES CACTVS 3.385 O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5

IUPAC InChI

InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)

IUPAC InChI key

LBYBJJIMARLHMV-UHFFFAOYSA-N
2VU

wwPDB Information

Atom count

47 (31 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