31T

4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one

Created:	2014-05-22
Last modified:	2014-07-16

Find Related PDB Entry
1 entries where 31T 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	12

2D diagram of 31T

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
Systematic Name (OpenEye OEToolkits)	5-oxidanyl-3-[2-(7-oxidanyl-2-oxidanylidene-4-phenyl-chromen-6-yl)ethyl]-1H-pyridazin-6-one
Formula	C₂₁ H₁₆ N₂ O₅
Molecular Weight	376.362
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(O)=CC(=NN1)CCc3c(O)cc2OC(=O)C=C(c2c3)c4ccccc4
SMILES	CACTVS	3.385	OC1=CC(=NNC1=O)CCc2cc3c(OC(=O)C=C3c4ccccc4)cc2O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC4=NNC(=O)C(=C4)O
Canonical SMILES	CACTVS	3.385	OC1=CC(=NNC1=O)CCc2cc3c(OC(=O)C=C3c4ccccc4)cc2O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC4=NNC(=O)C(=C4)O
InChI	InChI	1.03	InChI=1S/C21H16N2O5/c24-17-11-19-16(15(10-20(26)28-19)12-4-2-1-3-5-12)8-13(17)6-7-14-9-18(25)21(27)23-22-14/h1-5,8-11,24H,6-7H2,(H,22,25)(H,23,27)
InChIKey	InChI	1.03	JQQXLUHIJYPVLR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	75815441

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.