Chemical Components in the PDB

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LKI : Summary

Code

LKI

One-letter code

X

Molecule name

3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 3-chloranyl-~{N}-(4-methylpyridin-3-yl)benzenesulfonamide

Formula

C12 H11 Cl N2 O2 S

Formal charge

0

Molecular weight

282.746 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1cnccc1C)c1cccc(Cl)c1
SMILES CACTVS 3.385 Cc1ccncc1N[S](=O)(=O)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NS(=O)(=O)c2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 Cc1ccncc1N[S](=O)(=O)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NS(=O)(=O)c2cccc(c2)Cl

IUPAC InChI

InChI=1S/C12H11ClN2O2S/c1-9-5-6-14-8-12(9)15-18(16,17)11-4-2-3-10(13)7-11/h2-8,15H,1H3

IUPAC InChI key

XFTYNEPZRSHDOA-UHFFFAOYSA-N
LKI

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned