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Summary Geometry Related PDB entries

A1BLD

Summary

Name:	(3P)-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-[(piperazin-1-yl)methyl]quinazolin-4(3H)-one
Formula:	C21 H22 Cl F N4 O2
Formal charge:	0
Formula weight:	416.876 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(N2C(CN3CCNCC3)=Nc3ccc(F)cc3C2=O)c(OCC)c1
InChI	InChI	1.06	InChI=1S/C21H22ClFN4O2/c1-2-29-19-11-14(22)3-6-18(19)27-20(13-26-9-7-24-8-10-26)25-17-5-4-15(23)12-16(17)21(27)28/h3-6,11-12,24H,2,7-10,13H2,1H3
InChIKey	InChI	1.06	IKQWOCVGRWGJLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4
SMILES	CACTVS	3.385	CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOc1cc(ccc1N2C(=Nc3ccc(cc3C2=O)F)CN4CCNCC4)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CCOc1cc(ccc1N2C(=Nc3ccc(cc3C2=O)F)CN4CCNCC4)Cl

251801

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