Chemical Components in the PDB

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8DB : Summary

Code

8DB

One-letter code

X

Molecule name

6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione

Formula

C13 H8 N2 O3 S

Formal charge

0

Molecular weight

272.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1N=NC(=O)c2cc(OCc3sccc3)ccc12
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)COc2ccc3c(c2)C(=O)N=NC3=O
Canonical SMILES CACTVS 3.385 O=C1N=NC(=O)c2cc(OCc3sccc3)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)COc2ccc3c(c2)C(=O)N=NC3=O

IUPAC InChI

InChI=1S/C13H8N2O3S/c16-12-10-4-3-8(6-11(10)13(17)15-14-12)18-7-9-2-1-5-19-9/h1-6H,7H2

IUPAC InChI key

YWHUYRIBEINGLH-UHFFFAOYSA-N
8DB

wwPDB Information

Atom count

27 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-08

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned