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Summary Geometry Related PDB entries

XM3

Summary

Name:	N-(3-{(1R)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)benzamide
Formula:	C18 H18 N4 O S
Formal charge:	0
Formula weight:	338.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{(1R)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)benzamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[(1~{S})-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChI	InChI	1.06	InChI=1S/C18H18N4OS/c1-13(24-18-21-19-12-22(18)2)15-9-6-10-16(11-15)20-17(23)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,20,23)/t13-/m0/s1
InChIKey	InChI	1.06	BTJHNHKMMJBRLF-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Sc1nncn1C)c2cccc(NC(=O)c3ccccc3)c2
SMILES	CACTVS	3.385	C[CH](Sc1nncn1C)c2cccc(NC(=O)c3ccccc3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc(c1)NC(=O)c2ccccc2)Sc3nncn3C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)NC(=O)c2ccccc2)Sc3nncn3C

259693

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