Chemical Components in the PDB

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CKI : Summary

Code

CKI

One-letter code

X

Molecule name

N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide
OpenEye OEToolkits 1.5.0 N-(2-aminoethyl)-5-chloro-isoquinoline-8-sulfonamide

Formula

C11 H12 Cl N3 O2 S

Formal charge

0

Molecular weight

285.75 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1c2c(c(Cl)cc1)ccnc2)NCCN
SMILES CACTVS 3.341 NCCN[S](=O)(=O)c1ccc(Cl)c2ccncc12
SMILES OpenEye OEToolkits 1.5.0 c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl
Canonical SMILES CACTVS 3.341 NCCN[S](=O)(=O)c1ccc(Cl)c2ccncc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl

IUPAC InChI

InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2

IUPAC InChI key

OGKYMFFYOWUTKV-UHFFFAOYSA-N
CKI

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned