Chemical Components in the PDB

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VJN : Summary

Code

VJN

One-letter code

X

Molecule name

8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

Formula

C14 H13 N O2 S

Formal charge

0

Molecular weight

259.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)Oc1ccc2c(c1)-c3ccsc3NC2=O
Canonical SMILES CACTVS 3.385 CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)Oc1ccc2c(c1)-c3ccsc3NC2=O

IUPAC InChI

InChI=1S/C14H13NO2S/c1-8(2)17-9-3-4-10-12(7-9)11-5-6-18-14(11)15-13(10)16/h3-8H,1-2H3,(H,15,16)

IUPAC InChI key

RRNITWOICYYQGQ-UHFFFAOYSA-N
VJN

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-20

Last modified at

2021-12-03

Status

Released

Obsoleted

Not Assigned