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Summary Geometry Related PDB entries

A1CI1

Summary

Name:	(3P)-3-{4-chloro-2-[2-(dimethylamino)ethoxy]phenyl}-6-fluoro-2-[(piperazin-1-yl)methyl]quinazolin-4(3H)-one
Formula:	C23 H27 Cl F N5 O2
Formal charge:	0
Formula weight:	459.944 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3P)-3-{4-chloro-2-[2-(dimethylamino)ethoxy]phenyl}-6-fluoro-2-[(piperazin-1-yl)methyl]quinazolin-4(3H)-one
OpenEye OEToolkits	3.1.0.0	3-[4-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoranyl-2-(piperazin-1-ylmethyl)quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)CCOc1cc(Cl)ccc1N1C(CN2CCNCC2)=Nc2ccc(F)cc2C1=O
InChI	InChI	1.06	InChI=1S/C23H27ClFN5O2/c1-28(2)11-12-32-21-13-16(24)3-6-20(21)30-22(15-29-9-7-26-8-10-29)27-19-5-4-17(25)14-18(19)23(30)31/h3-6,13-14,26H,7-12,15H2,1-2H3
InChIKey	InChI	1.06	ALPXSEIHUYANFW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4
SMILES	CACTVS	3.385	CN(C)CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)CCOc1cc(ccc1N2C(=Nc3ccc(cc3C2=O)F)CN4CCNCC4)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)CCOc1cc(ccc1N2C(=Nc3ccc(cc3C2=O)F)CN4CCNCC4)Cl

254917

PDB entries from 2026-06-10

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