A1APN

N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-bromobenzamide

Created:	2024-04-24
Last modified:	2025-02-05

Find Related PDB Entry
1 entries where A1APN 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	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	18

2D diagram of A1APN

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-bromobenzamide
Systematic Name (OpenEye OEToolkits)	2-bromanyl-~{N}-[7-(phenylcarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
Formula	C₂₂ H₁₆ Br N O₄
Molecular Weight	438.271
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccccc1C(=O)Nc1cc2OCCOc2cc1C(=O)c1ccccc1
SMILES	CACTVS	3.385	Brc1ccccc1C(=O)Nc2cc3OCCOc3cc2C(=O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)c2cc3c(cc2NC(=O)c4ccccc4Br)OCCO3
Canonical SMILES	CACTVS	3.385	Brc1ccccc1C(=O)Nc2cc3OCCOc3cc2C(=O)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)c2cc3c(cc2NC(=O)c4ccccc4Br)OCCO3
InChI	InChI	1.06	InChI=1S/C22H16BrNO4/c23-17-9-5-4-8-15(17)22(26)24-18-13-20-19(27-10-11-28-20)12-16(18)21(25)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,24,26)
InChIKey	InChI	1.06	CDFCUHNJNPTGMX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1329345

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.