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Summary Geometry Related PDB entries

XM9

Summary

Name:	N-(3-{(1S)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)isoquinoline-3-carboxamide
Formula:	C21 H19 N5 O S
Formal charge:	0
Formula weight:	389.473 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)isoquinoline-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[(1~{S})-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChI	InChI	1.06	InChI=1S/C21H19N5OS/c1-14(28-21-25-23-13-26(21)2)15-8-5-9-18(10-15)24-20(27)19-11-16-6-3-4-7-17(16)12-22-19/h3-14H,1-2H3,(H,24,27)/t14-/m0/s1
InChIKey	InChI	1.06	ISYOOTUPLKWBDU-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Sc1nncn1C)c2cccc(NC(=O)c3cc4ccccc4cn3)c2
SMILES	CACTVS	3.385	C[CH](Sc1nncn1C)c2cccc(NC(=O)c3cc4ccccc4cn3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc(c1)NC(=O)c2cc3ccccc3cn2)Sc4nncn4C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)NC(=O)c2cc3ccccc3cn2)Sc4nncn4C

260896

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