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Summary Geometry Related PDB entries

ZVT

Summary

Name:	2-chloro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
Formula:	C20 H20 Cl F N4 O2 S
Formal charge:	0
Formula weight:	434.915 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-N-[(1S)-1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
OpenEye OEToolkits	1.9.2	2-chloranyl-N-[(1S)-1-[5-[2-(4-fluoranylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C
InChI	InChI	1.03	InChI=1S/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKey	InChI	1.03	AJRDSERGUKXARL-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C
SMILES	CACTVS	3.385	C[CH](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl
SMILES	OpenEye OEToolkits	1.9.2	CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl

224572

数据于2024-09-04公开中

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