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Summary Geometry Related PDB entries

NQB

Summary

Name:	N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE
Formula:	C24 H27 N5 O2
Formal charge:	0
Formula weight:	417.503 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]benzamide
OpenEye OEToolkits	1.9.2	N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CC1)c2cc(c(cc2)C)N3C(=O)c4cc(ccc4N=C3)N5CCN(C)CC5
InChI	InChI	1.03	InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30)
InChIKey	InChI	1.03	ZMAZXHICVRYLQN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)NC5CC5
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)NC5CC5

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