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Summary Geometry Related PDB entries

LE5

Summary

Name:	(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C18 H14 Cl N5 O
Formal charge:	0
Formula weight:	351.79 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits	2.0.7	5-[[(4-chlorophenyl)amino]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	Clc1ccc(cc1)NCC1=CC(=O)n2nc(nc2N1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23)
InChIKey	InChI	1.06	WFVVVUVTAKJMMN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(NCC2=CC(=O)n3nc(nc3N2)c4ccccc4)cc1
SMILES	CACTVS	3.385	Clc1ccc(NCC2=CC(=O)n3nc(nc3N2)c4ccccc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CNc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CNc4ccc(cc4)Cl

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