SEQ2FUN

BioLiP

PDB CCD ID: G9P
Number of entries in BioLiP: 1
Chemical formula: C15 H11 N O5 S
InChI: InChI=1S/C15H11NO5S/c17-15-9-2-1-3-13-14(9)11(7-16-15)10-6-8(22(18,19)20)4-5-12(10)21-13/h1-6,11H,7H2,(H,16,17)(H,18,19,20)/t11-/m1/s1
InChIKey: XIIAPOBAFRAUGJ-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c3c(c1)Oc4ccc(cc4C3CNC2=O)S(=O)(=O)O
CACTVS 3.352O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[C@H](c2c1)c34
CACTVS 3.352O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[CH](c2c1)c34
OpenEye OEToolkits 1.7.0c1cc2c3c(c1)Oc4ccc(cc4[C@H]3CNC2=O)S(=O)(=O)O
Name:(11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-10-sulfonic acid;
1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H)-one-10-sulphonic acid
ZINC: ZINC000058638488
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).