8B5

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

Created:	2021-10-07
Last modified:	2022-08-22

Find Related PDB Entry
1 entries where 8B5 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	12

2D diagram of 8B5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione
Systematic Name (OpenEye OEToolkits)	6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione
Formula	C₁₅ H₉ Br N₂ O₃
Molecular Weight	345.148
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.06	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
InChIKey	InChI	1.06	IBBBSWKNUHVKGM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	163203939

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.