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Summary Geometry Related PDB entries

Q4A

Summary

Name:	N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
Formula:	C28 H38 N6 O2
Formal charge:	0
Formula weight:	490.64 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
OpenEye OEToolkits	1.5.0	6,7-dimethoxy-2-[(4R)-4-methyl-1,4-diazepan-1-yl]-N-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN(C)CC4)cc5OC)C
SMILES_CANONICAL	CACTVS	3.341	COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5
SMILES	CACTVS	3.341	COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC
InChI	InChI	1.03	InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
InChIKey	InChI	1.03	OSXFATOLZGZLSK-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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