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Summary Geometry Related PDB entries

ID4

Summary

Name:	4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
Formula:	C15 H16 F4 N4 O2 S
Formal charge:	0
Formula weight:	392.372 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
OpenEye OEToolkits	1.7.6	4-[4-(cyclohexylmethyl)-1,2,3-triazol-1-yl]-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)CC3CCCCC3)N
InChI	InChI	1.03	InChI=1S/C15H16F4N4O2S/c16-10-12(18)15(26(20,24)25)13(19)11(17)14(10)23-7-9(21-22-23)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,20,24,25)
InChIKey	InChI	1.03	AKKBBWYMCAYCPJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	N[S](=O)(=O)c1c(F)c(F)c(n2cc(CC3CCCCC3)nn2)c(F)c1F
SMILES	CACTVS	3.370	N[S](=O)(=O)c1c(F)c(F)c(n2cc(CC3CCCCC3)nn2)c(F)c1F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)CC3CCCCC3
SMILES	OpenEye OEToolkits	1.7.6	c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)CC3CCCCC3

222415

数据于2024-07-10公开中

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