79O

8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one

Created:	2012-03-05
Last modified:	2014-09-05

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1 entries where 79O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	16

2D diagram of 79O

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Chemical Component Summary
Name	8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	8-bromanyl-2-(2-chlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
Formula	C₁₆ H₈ Br Cl N₂ O₂
Molecular Weight	375.604
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccccc4C2=Nc1c3c(oc1C(=O)N2)ccc(Br)c3
SMILES	CACTVS	3.385	Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C2=Nc3c4cc(ccc4oc3C(=O)N2)Br)Cl
Canonical SMILES	CACTVS	3.385	Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C2=Nc3c4cc(ccc4oc3C(=O)N2)Br)Cl
InChI	InChI	1.03	InChI=1S/C16H8BrClN2O2/c17-8-5-6-12-10(7-8)13-14(22-12)16(21)20-15(19-13)9-3-1-2-4-11(9)18/h1-7H,(H,19,20,21)
InChIKey	InChI	1.03	UGRPNQCFWPYERM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2035603
PubChem	135566645, 44229511
ChEMBL	CHEMBL2035603

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.