SEQ2FUN

BioLiP

PDB CCD ID: M4G
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N7 O6 S
InChI: InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)
InChIKey: QQXWNIAQCDPFCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)OCC(=O)O
ACDLabs 12.01O(c3ccc(NC(n1nc(nc1N)Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O
CACTVS 3.385Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(OCC(O)=O)cc3
Name:[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
ChEMBL: CHEMBL4476380
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).