Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IQS : Summary

Code

IQS

One-letter code

X

Molecule name

N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE

Synonyms

H-8

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
OpenEye OEToolkits 1.5.0 N-(2-methylaminoethyl)isoquinoline-5-sulfonamide

Formula

C12 H15 N3 O2 S

Formal charge

0

Molecular weight

265.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1cccc2c1ccnc2)NCCNC
SMILES CACTVS 3.341 CNCCN[S](=O)(=O)c1cccc2cnccc12
SMILES OpenEye OEToolkits 1.5.0 CNCCNS(=O)(=O)c1cccc2c1ccnc2
Canonical SMILES CACTVS 3.341 CNCCN[S](=O)(=O)c1cccc2cnccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CNCCNS(=O)(=O)c1cccc2c1ccnc2

IUPAC InChI

InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

IUPAC InChI key

PJWUXKNZVMEPPH-UHFFFAOYSA-N
IQS

wwPDB Information

Atom count

33 (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

2020-06-17

Status

Released

Obsoleted

Not Assigned