SEQ2FUN

BioLiP

PDB CCD ID: 161
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N2 O9 S
InChI: InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1
InChIKey: LBAHOXPDTNUYCX-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)[CH](CC(O)=O)NC(=O)c1ccc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1
ACDLabs 10.04O=C(O)c1cc(ccc1O)S(=O)(=O)NCc2ccc(C(=O)NC(C(=O)C)CC(=O)O)cc2
CACTVS 3.341CC(=O)[C@H](CC(O)=O)NC(=O)c1ccc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1
OpenEye OEToolkits 1.5.0CC(=O)C(CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c2ccc(c(c2)C(=O)O)O
OpenEye OEToolkits 1.5.0CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c2ccc(c(c2)C(=O)O)O
Name:5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
DrugBank: DB03124
ZINC: ZINC000012503088
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).