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Summary Geometry Related PDB entries

DZV

Summary

Name:	4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
Formula:	C23 H17 Cl N4 O3
Formal charge:	0
Formula weight:	432.859 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
OpenEye OEToolkits	2.0.6	4-[(2-chlorophenyl)methyl]-1-(3-methoxy-2-oxidanyl-phenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c1c(cccc1)Cl)N2c5n(c3c(C2=O)cccc3)c(c4cccc(c4O)OC)nn5
InChI	InChI	1.03	InChI=1S/C23H17ClN4O3/c1-31-19-12-6-9-16(20(19)29)21-25-26-23-27(13-14-7-2-4-10-17(14)24)22(30)15-8-3-5-11-18(15)28(21)23/h2-12,29H,13H2,1H3
InChIKey	InChI	1.03	MUHNHVCFKYIXPU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
SMILES	CACTVS	3.385	COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccccc5Cl
SMILES	OpenEye OEToolkits	2.0.6	COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccccc5Cl

222624

数据于2024-07-17公开中

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