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Summary Geometry Related PDB entries

A1BEQ

Summary

Name:	2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one
Formula:	C24 H26 N4 O3
Formal charge:	0
Formula weight:	418.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one
OpenEye OEToolkits	3.1.0.0	2-[[1-[1-(4-methoxyphenyl)cyclopropyl]carbonylpiperidin-4-yl]amino]-3~{H}-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(N1CCC(NC2=Nc3ccccc3C(=O)N2)CC1)C1(CC1)c1ccc(OC)cc1
InChI	InChI	1.06	InChI=1S/C24H26N4O3/c1-31-18-8-6-16(7-9-18)24(12-13-24)22(30)28-14-10-17(11-15-28)25-23-26-20-5-3-2-4-19(20)21(29)27-23/h2-9,17H,10-15H2,1H3,(H2,25,26,27,29)
InChIKey	InChI	1.06	WAIAGNMCIITGRM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4
SMILES	CACTVS	3.385	COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4

248335

PDB entries from 2026-01-28

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