Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ISQ : Summary

Code

ISQ

One-letter code

X

Molecule name

ISOQUINOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 isoquinoline
OpenEye OEToolkits 1.5.0 isoquinoline

Formula

C9 H7 N

Formal charge

0

Molecular weight

129.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2ccc1c(cccc1)c2
SMILES CACTVS 3.341 c1ccc2cnccc2c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2cnccc2c1
Canonical SMILES CACTVS 3.341 c1ccc2cnccc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2cnccc2c1

IUPAC InChI

InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

IUPAC InChI key

AWJUIBRHMBBTKR-UHFFFAOYSA-N
ISQ

wwPDB Information

Atom count

17 (10 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