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Summary Geometry Related PDB entries

W7Z

Summary

Name:	(8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C19 H15 Cl N4 O2
Formal charge:	0
Formula weight:	366.801 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits	2.0.7	5-[(3-chloranyl-2-methyl-phenoxy)methyl]-2-phenyl-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(OCC2=CC(=O)n3nc(nc3N2)c2ccccc2)c1C
InChI	InChI	1.06	InChI=1S/C19H15ClN4O2/c1-12-15(20)8-5-9-16(12)26-11-14-10-17(25)24-19(21-14)22-18(23-24)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,21,22,23)
InChIKey	InChI	1.06	DHVPJCVPOZYDTH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N2)c4ccccc4
SMILES	CACTVS	3.385	Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4ccccc4)N2
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4ccccc4)N2

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