Chemical Components in the PDB

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KL6 : Summary

Code

KL6

One-letter code

X

Molecule name

1-{2-[(methanesulfonyl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-7-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2-[(methanesulfonyl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-7-sulfonamide
OpenEye OEToolkits 2.0.7 1-[2-(methylsulfonylamino)ethyl]-3,4-dihydro-2~{H}-quinoline-7-sulfonamide

Formula

C12 H19 N3 O4 S2

Formal charge

0

Molecular weight

333.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NS(=O)(=O)c1ccc2CCCN(CCNS(C)(=O)=O)c2c1
SMILES CACTVS 3.385 C[S](=O)(=O)NCCN1CCCc2ccc(cc12)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)NCCN1CCCc2c1cc(cc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)NCCN1CCCc2ccc(cc12)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)NCCN1CCCc2c1cc(cc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C12H19N3O4S2/c1-20(16,17)14-6-8-15-7-2-3-10-4-5-11(9-12(10)15)21(13,18)19/h4-5,9,14H,2-3,6-8H2,1H3,(H2,13,18,19)

IUPAC InChI key

QNNCYWWAACHETJ-UHFFFAOYSA-N
KL6

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned