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Summary Geometry Related PDB entries

XLH

Summary

Name:	N-(3-{(1S)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)-6-(trifluoromethyl)pyridine-2-carboxamide
Formula:	C18 H16 F3 N5 O S
Formal charge:	0
Formula weight:	407.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{(1S)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)-6-(trifluoromethyl)pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[(1~{S})-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(Sc1nncn1C)c1cccc(NC(=O)c2cccc(n2)C(F)(F)F)c1
InChI	InChI	1.06	InChI=1S/C18H16F3N5OS/c1-11(28-17-25-22-10-26(17)2)12-5-3-6-13(9-12)23-16(27)14-7-4-8-15(24-14)18(19,20)21/h3-11H,1-2H3,(H,23,27)/t11-/m0/s1
InChIKey	InChI	1.06	KRMDQIOMACWOQZ-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Sc1nncn1C)c2cccc(NC(=O)c3cccc(n3)C(F)(F)F)c2
SMILES	CACTVS	3.385	C[CH](Sc1nncn1C)c2cccc(NC(=O)c3cccc(n3)C(F)(F)F)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc(c1)NC(=O)c2cccc(n2)C(F)(F)F)Sc3nncn3C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)NC(=O)c2cccc(n2)C(F)(F)F)Sc3nncn3C

260626

PDB entries from 2026-10-07

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