CUE

Coumestrol

Created:	2009-09-29
Last modified:	2020-06-05

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4 entries where CUE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	16

2D diagram of CUE

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Chemical Component Summary
Name	Coumestrol
Synonyms	3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
Systematic Name (OpenEye OEToolkits)	3,9-bis(oxidanyl)-[1]benzofuro[3,2-c]chromen-6-one
Formula	C₁₅ H₈ O₅
Molecular Weight	268.221
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3Oc4cc(O)ccc4c2oc1c(ccc(O)c1)c23
SMILES	CACTVS	3.385	Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O
Canonical SMILES	CACTVS	3.385	Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O
InChI	InChI	1.03	InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChIKey	InChI	1.03	ZZIALNLLNHEQPJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL30707
PubChem	5281707
ChEMBL	CHEMBL30707
ChEBI	CHEBI:3908

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.