SEQ2FUN

BioLiP

PDB CCD ID: SDN
Number of entries in BioLiP: 4
Chemical formula: C16 H14 O5
InChI: 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: HHXSOTFPYPQSBU-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=C2C(=Cc3cccc(O)c3C2=O)C[C@@H](CC(O)=O)O1
ACDLabs 10.04O=C2c1c(O)cccc1C=C3C2=C(OC(C3)CC(=O)O)C
OpenEye OEToolkits 1.5.0CC1=C2C(=Cc3cccc(c3C2=O)O)CC(O1)CC(=O)O
OpenEye OEToolkits 1.5.0CC1=C2C(=Cc3cccc(c3C2=O)O)C[C@H](O1)CC(=O)O
CACTVS 3.341CC1=C2C(=Cc3cccc(O)c3C2=O)C[CH](CC(O)=O)O1
Name:[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid;
4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3-c]-pyran-3-(S)-acetic acid
DrugBank: DB08541
ZINC: ZINC000024960091
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).