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Summary Geometry Related PDB entries

A1BE2

Summary

Name:	2-({1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl}amino)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
Formula:	C23 H29 Cl N4 O2
Formal charge:	0
Formula weight:	428.955 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-({1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl}amino)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
OpenEye OEToolkits	3.1.0.0	2-[[1-[2-(4-chlorophenyl)-2-methyl-propanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3~{H}-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(N1CCC(NC2=NC=3CCCCC=3C(=O)N2)CC1)C(C)(C)c1ccc(Cl)cc1
InChI	InChI	1.06	InChI=1S/C23H29ClN4O2/c1-23(2,15-7-9-16(24)10-8-15)21(30)28-13-11-17(12-14-28)25-22-26-19-6-4-3-5-18(19)20(29)27-22/h7-10,17H,3-6,11-14H2,1-2H3,(H2,25,26,27,29)
InChIKey	InChI	1.06	PESFZHBYDNVCKA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C(=O)N1CCC(CC1)NC2=NC3=C(CCCC3)C(=O)N2)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	CC(C)(C(=O)N1CCC(CC1)NC2=NC3=C(CCCC3)C(=O)N2)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(c1ccc(cc1)Cl)C(=O)N2CCC(CC2)NC3=NC4=C(CCCC4)C(=O)N3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(c1ccc(cc1)Cl)C(=O)N2CCC(CC2)NC3=NC4=C(CCCC4)C(=O)N3

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