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Summary Geometry Related PDB entries

A1CEL

Summary

Name:	4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate
Formula:	C22 H23 Cl F N5 O3
Formal charge:	0
Formula weight:	459.901 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate
OpenEye OEToolkits	3.1.0.0	[4-[(3-chloranyl-2-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl] (2~{R})-2,4-dimethylpiperazine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CC(C)N(CC1)C(=O)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChI	InChI	1.06	InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
InChIKey	InChI	1.06	MXDSJQHFFDGFDK-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N4CCN(C)C[C@H]4C
SMILES	CACTVS	3.385	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N4CCN(C)C[CH]4C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3Nc4cccc(c4F)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3Nc4cccc(c4F)Cl)C

250359

PDB entries from 2026-03-11

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