Chemical Components in the PDB

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G1O : Summary

Code

G1O

One-letter code

X

Molecule name

5-amino-4-methylisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-4-methylisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 5-azanyl-4-methyl-2H-isoquinolin-1-one

Formula

C10 H10 N2 O

Formal charge

0

Molecular weight

174.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2cccc(c2C(=CN1)C)N
SMILES CACTVS 3.385 CC1=CNC(=O)c2cccc(N)c12
SMILES OpenEye OEToolkits 1.7.6 CC1=CNC(=O)c2c1c(ccc2)N
Canonical SMILES CACTVS 3.385 CC1=CNC(=O)c2cccc(N)c12
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CNC(=O)c2c1c(ccc2)N

IUPAC InChI

InChI=1S/C10H10N2O/c1-6-5-12-10(13)7-3-2-4-8(11)9(6)7/h2-5H,11H2,1H3,(H,12,13)

IUPAC InChI key

HIQZHQXXBMHINP-UHFFFAOYSA-N
G1O

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-08

Last modified at

2015-07-24

Status

Released

Obsoleted

Not Assigned