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Summary Geometry Related PDB entries

D02

Summary

Name:	methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carboxylate
Formula:	C10 H6 F4 N4 O4 S
Formal charge:	0
Formula weight:	354.238 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carboxylate
OpenEye OEToolkits	1.7.0	methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoyl-phenyl)-1,2,3-triazole-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)C(=O)OC)N
SMILES_CANONICAL	CACTVS	3.370	COC(=O)c1cn(nn1)c2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O
SMILES	CACTVS	3.370	COC(=O)c1cn(nn1)c2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COC(=O)c1cn(nn1)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F
SMILES	OpenEye OEToolkits	1.7.0	COC(=O)c1cn(nn1)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F
InChI	InChI	1.03	InChI=1S/C10H6F4N4O4S/c1-22-10(19)3-2-18(17-16-3)8-4(11)6(13)9(23(15,20)21)7(14)5(8)12/h2H,1H3,(H2,15,20,21)
InChIKey	InChI	1.03	SZIXXXYRUPCZBK-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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