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Summary Geometry Related PDB entries

GVD

Summary

Name:	[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE
Formula:	C22 H19 N7
Formal charge:	0
Formula weight:	381.433 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CCC5C=C\C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5
SMILES_CANONICAL	CACTVS	3.341	N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
SMILES	CACTVS	3.341	N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5
InChI	InChI	1.03	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
InChIKey	InChI	1.03	AWMNWCNUTIFHRJ-SZLGDNHQSA-N

218853

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