Chemical Components in the PDB

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GVD : Summary

Code

GVD

One-letter code

X

Molecule name

[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1S,4E)-4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile
OpenEye OEToolkits 1.5.0 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]imino-1-cyclohexa-2,5-dienyl]ethanenitrile

Formula

C22 H19 N7

Formal charge

0

Molecular weight

381.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CCC5C=C\C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5
SMILES CACTVS 3.341 N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5
Canonical SMILES CACTVS 3.341 N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5

IUPAC InChI

InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/t14-/m0/s1

IUPAC InChI key

AWMNWCNUTIFHRJ-SZLGDNHQSA-N
GVD

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned