KML

pinocembrin

Created:	2022-05-31
Last modified:	2022-08-22

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3 entries where KML is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	33
Aromatic Bond Count	12

2D diagram of KML

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Chemical Component Summary
Name	pinocembrin
Synonyms	(2~{S})-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one
Systematic Name (OpenEye OEToolkits)	(2~{S})-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one
Formula	C₁₅ H₁₂ O₄
Molecular Weight	256.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CC(=O)c3c(cc(cc3O2)O)O
Canonical SMILES	CACTVS	3.385	Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
InChI	InChI	1.06	InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
InChIKey	InChI	1.06	URFCJEUYXNAHFI-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL399910
PubChem	68071
ChEMBL	CHEMBL399910
ChEBI	CHEBI:28157

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.