Chemical Components in the PDB

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OQW : Summary

Code

OQW

One-letter code

X

Molecule name

2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(cyclooctylamino)-3,5,6-tris(fluoranyl)benzenesulfonamide

Formula

C14 H19 F3 N2 O2 S

Formal charge

0

Molecular weight

336.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCC2
SMILES OpenEye OEToolkits 2.0.7 c1c(c(c(c(c1F)F)S(=O)(=O)N)NC2CCCCCCC2)F
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c(c(c(c1F)F)S(=O)(=O)N)NC2CCCCCCC2)F

IUPAC InChI

InChI=1S/C14H19F3N2O2S/c15-10-8-11(16)13(14(12(10)17)22(18,20)21)19-9-6-4-2-1-3-5-7-9/h8-9,19H,1-7H2,(H2,18,20,21)

IUPAC InChI key

CRSVSKVDNXYYQV-UHFFFAOYSA-N
OQW

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-30

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned