A1L2W

(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one

Created:	2024-07-09
Last modified:	2024-10-09

Find Related PDB Entry
1 entries where A1L2W 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	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	12

2D diagram of A1L2W

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one
Systematic Name (OpenEye OEToolkits)	(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one
Formula	C₁₅ H₁₁ Br O₄
Molecular Weight	335.149
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(Br)c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)Br)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(Br)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)Br)O
InChI	InChI	1.06	InChI=1S/C15H11BrO4/c16-12-7-9(2-6-14(12)19)1-5-13(18)11-4-3-10(17)8-15(11)20/h1-8,17,19-20H/b5-1+
InChIKey	InChI	1.06	YOXIGWQDHRYVTE-ORCRQEGFSA-N

Related Resource References

Resource Name	Reference
PubChem	172052356

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.