Chemical Components in the PDB

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8B5 : Summary

Code

8B5

One-letter code

X

Molecule name

6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione

Formula

C15 H9 Br N2 O3

Formal charge

0

Molecular weight

345.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Brc1cccc(COc2ccc3C(=O)N=NC(=O)c3c2)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Br)COc2ccc3c(c2)C(=O)N=NC3=O
Canonical SMILES CACTVS 3.385 Brc1cccc(COc2ccc3C(=O)N=NC(=O)c3c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Br)COc2ccc3c(c2)C(=O)N=NC3=O

IUPAC InChI

InChI=1S/C15H9BrN2O3/c16-10-3-1-2-9(6-10)8-21-11-4-5-12-13(7-11)15(20)18-17-14(12)19/h1-7H,8H2

IUPAC InChI key

IBBBSWKNUHVKGM-UHFFFAOYSA-N
8B5

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-07

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned