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Summary Geometry Related PDB entries

VFE

Summary

Name:	2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide
Formula:	C20 H20 Cl N5 O2 S
Formal charge:	0
Formula weight:	429.923 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H20ClN5O2S/c1-22-19(27)11-25(20(28)12-29-18-5-3-2-4-17(18)21)10-15-6-8-16(9-7-15)26-14-23-13-24-26/h2-9,13-14H,10-12H2,1H3,(H,22,27)
InChIKey	InChI	1.03	NVGPCILMXWWONB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl
SMILES	CACTVS	3.385	CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl

222415

数据于2024-07-10公开中

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