Chemical Components in the PDB

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0JP : Summary

Code

0JP

One-letter code

X

Molecule name

8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline
OpenEye OEToolkits 1.7.6 5-(8,9-dimethoxy-5,6-dihydroimidazo[5,1-a]isoquinolin-1-yl)-1,3-thiazole

Formula

C16 H15 N3 O2 S

Formal charge

0

Molecular weight

313.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cn4c(c1c2scnc2)c3cc(OC)c(OC)cc3CC4
SMILES CACTVS 3.370 COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1OC)-c3c(ncn3CC2)c4cncs4
Canonical SMILES CACTVS 3.370 COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1OC)-c3c(ncn3CC2)c4cncs4

IUPAC InChI

InChI=1S/C16H15N3O2S/c1-20-12-5-10-3-4-19-8-18-15(14-7-17-9-22-14)16(19)11(10)6-13(12)21-2/h5-9H,3-4H2,1-2H3

IUPAC InChI key

GFIAXSKRRKHJBD-UHFFFAOYSA-N
0JP

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-25

Last modified at

2012-03-09

Status

Released

Obsoleted

Not Assigned