Chemical Components in the PDB

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G18 : Summary

Code

G18

One-letter code

X

Molecule name

4H-thieno[2,3-c]isoquinolin-5-one

Systematic names

ProgramVersionName
ACDLabs 12.01 thieno[2,3-c]isoquinolin-5(4H)-one
OpenEye OEToolkits 1.9.2 4H-thieno[2,3-c]isoquinolin-5-one

Formula

C11 H7 N O S

Formal charge

0

Molecular weight

201.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3c(c1c(scc1)N2)cccc3
SMILES CACTVS 3.385 O=C1Nc2sccc2c3ccccc13
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)-c3ccsc3NC2=O
Canonical SMILES CACTVS 3.385 O=C1Nc2sccc2c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)-c3ccsc3NC2=O

IUPAC InChI

InChI=1S/C11H7NOS/c13-10-8-4-2-1-3-7(8)9-5-6-14-11(9)12-10/h1-6H,(H,12,13)

IUPAC InChI key

LQJVOLSLAFIXSV-UHFFFAOYSA-N
G18

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-29

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned