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Summary Geometry Related PDB entries

M19

Summary

Name:	4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol
Formula:	C15 H11 Cl F N3 O3
Formal charge:	0
Formula weight:	335.718 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol
OpenEye OEToolkits	2.0.7	4-[(5-chloranyl-4-fluoranyl-2-oxidanyl-phenyl)amino]-7-methoxy-quinazolin-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F
InChI	InChI	1.03	InChI=1S/C15H11ClFN3O3/c1-23-14-5-10-7(2-13(14)22)15(19-6-18-10)20-11-3-8(16)9(17)4-12(11)21/h2-6,21-22H,1H3,(H,18,19,20)
InChIKey	InChI	1.03	FFOVHTBAXFHJMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
SMILES	CACTVS	3.385	COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1O)c(ncn2)Nc3cc(c(cc3O)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1O)c(ncn2)Nc3cc(c(cc3O)F)Cl

227344

数据于2024-11-13公开中

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