Chemical Components in the PDB

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D04 : Summary

Code

D04

One-letter code

X

Molecule name

4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluorobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluorobenzenesulfonamide
OpenEye OEToolkits 1.7.0 4-(4-cyclohexyl-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluoro-benzenesulfonamide

Formula

C14 H14 F4 N4 O2 S

Formal charge

0

Molecular weight

378.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)C3CCCCC3)N
SMILES CACTVS 3.370 N[S](=O)(=O)c1c(F)c(F)c(n2cc(nn2)C3CCCCC3)c(F)c1F
SMILES OpenEye OEToolkits 1.7.0 c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C3CCCCC3
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)c1c(F)c(F)c(n2cc(nn2)C3CCCCC3)c(F)c1F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C3CCCCC3

IUPAC InChI

InChI=1S/C14H14F4N4O2S/c15-9-11(17)14(25(19,23)24)12(18)10(16)13(9)22-6-8(20-21-22)7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,19,23,24)

IUPAC InChI key

RAGBVAFIIJNDRZ-UHFFFAOYSA-N
D04

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-05

Last modified at

2011-10-14

Status

Released

Obsoleted

Not Assigned