Chemical Components in the PDB

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5IQ : Summary

Code

5IQ

One-letter code

X

Molecule name

ISOQUINOLIN-5-AMINE

Synonyms

5-AMINOISOQUINOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 isoquinolin-5-amine
OpenEye OEToolkits 1.5.0 isoquinolin-5-amine

Formula

C9 H8 N2

Formal charge

0

Molecular weight

144.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2ccc1c(cccc1N)c2
SMILES CACTVS 3.341 Nc1cccc2cnccc12
SMILES OpenEye OEToolkits 1.5.0 c1cc2cnccc2c(c1)N
Canonical SMILES CACTVS 3.341 Nc1cccc2cnccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cnccc2c(c1)N

IUPAC InChI

InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2

IUPAC InChI key

DTVYNUOOZIKEEX-UHFFFAOYSA-N
5IQ

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned