Chemical Components in the PDB

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JKI : Summary

Code

JKI

One-letter code

X

Molecule name

4-bromanyl-~{N}-(3-pyridin-2-ylphenyl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-bromanyl-~{N}-(3-pyridin-2-ylphenyl)benzenesulfonamide

Formula

C17 H13 Br N2 O2 S

Formal charge

0

Molecular weight

389.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Brc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)c3ccccn3
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)c2cccc(c2)NS(=O)(=O)c3ccc(cc3)Br
Canonical SMILES CACTVS 3.385 Brc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)c3ccccn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)c2cccc(c2)NS(=O)(=O)c3ccc(cc3)Br

IUPAC InChI

InChI=1S/C17H13BrN2O2S/c18-14-7-9-16(10-8-14)23(21,22)20-15-5-3-4-13(12-15)17-6-1-2-11-19-17/h1-12,20H

IUPAC InChI key

FVCLFXCNULYHND-UHFFFAOYSA-N
JKI

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-04

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned