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Summary Geometry Related PDB entries

F0V

Summary

Name:	2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
Formula:	C20 H19 Cl N5
Formal charge:	1
Formula weight:	364.851 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
OpenEye OEToolkits	2.0.6	~{N}-(3-chloranyl-4-methyl-phenyl)-5-methyl-2-(phenylmethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3)nc(C)c4)C
InChI	InChI	1.03	InChI=1S/C20H18ClN5/c1-13-8-9-16(12-17(13)21)23-19-10-14(2)22-20-24-18(25-26(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)/p+1
InChIKey	InChI	1.03	QGHMESXINCFELP-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3nc(Cc4ccccc4)[nH]c3n1
SMILES	CACTVS	3.385	Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3nc(Cc4ccccc4)[nH]c3n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1Cl)Nc2cc(nc3[n+]2nc([nH]3)Cc4ccccc4)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1Cl)Nc2cc(nc3[n+]2nc([nH]3)Cc4ccccc4)C

218853

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