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Summary Geometry Related PDB entries

ZVS

Summary

Name:	N-[1-(5-{[2-(4-FLUOROPHENOXY)ETHYL]SULFANYL}-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)ETHYL]-2-(TRIFLUOROMETHYL)BENZAMIDE
Formula:	C21 H20 F4 N4 O2 S
Formal charge:	0
Formula weight:	468.468 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C
InChI	InChI	1.03	InChI=1S/C21H20F4N4O2S/c1-13(26-19(30)16-5-3-4-6-17(16)21(23,24)25)18-27-28-20(29(18)2)32-12-11-31-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,26,30)/t13-/m0/s1
InChIKey	InChI	1.03	MFAPRDBSWRWQBP-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C
SMILES	CACTVS	3.385	C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F

221371

PDB entries from 2024-06-19

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