SDN

[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid

Created:	2007-11-30
Last modified:	2021-03-13

Find Related PDB Entry
2 entries where SDN is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

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	35
Chiral Atom Count	1
Bond Count	37
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
Synonyms	4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3-c]-pyran-3-(S)-acetic acid
Systematic Name (OpenEye OEToolkits)	2-[(3S)-9-hydroxy-1-methyl-10-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]ethanoic acid
Formula	C₁₆ H₁₄ O₅
Molecular Weight	286.279
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1c(O)cccc1C=C3C2=C(OC(C3)CC(=O)O)C
SMILES	CACTVS	3.341	CC1=C2C(=Cc3cccc(O)c3C2=O)C[CH](CC(O)=O)O1
SMILES	OpenEye OEToolkits	1.5.0	CC1=C2C(=Cc3cccc(c3C2=O)O)CC(O1)CC(=O)O
Canonical SMILES	CACTVS	3.341	CC1=C2C(=Cc3cccc(O)c3C2=O)C[C@@H](CC(O)=O)O1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=C2C(=Cc3cccc(c3C2=O)O)C[C@H](O1)CC(=O)O
InChI	InChI	1.03	InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1
InChIKey	InChI	1.03	HHXSOTFPYPQSBU-NSHDSACASA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB08541
Name	[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
Groups	experimental
Synonyms	[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
ActII protein	MSRSEEGRPMPEEIPVPPWRRPKKAPPRMPLTQDRIVVTALGILDAEGLD...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682