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Summary Geometry Related PDB entries

HQP

Summary

Name:	4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE
Formula:	C21 H17 N7
Formal charge:	0
Formula weight:	367.407 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1R,4Z)-4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-diene-1-carbonitrile
OpenEye OEToolkits	1.5.0	4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-diene-1-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CC5C=C/C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5
SMILES_CANONICAL	CACTVS	3.341	N#CC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
SMILES	CACTVS	3.341	N#CC1C=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)C#N)Nc4cc([nH]n4)C5CC5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)C#N)Nc4cc([nH]n4)C5CC5
InChI	InChI	1.03	InChI=1S/C21H17N7/c22-12-13-5-9-15(10-6-13)23-21-24-17-4-2-1-3-16(17)20(26-21)25-19-11-18(27-28-19)14-7-8-14/h1-6,9-11,13-14H,7-8H2,(H2,24,25,26,27,28)/b23-15-
InChIKey	InChI	1.03	SEECYRBHJSWALR-HAHDFKILSA-N

224931

PDB entries from 2024-09-11

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