SEQ2FUN

BioLiP

PDB CCD ID: A1AG6
Number of entries in BioLiP: 1
Chemical formula: C20 H20 Cl N3 O5 S
InChI: InChI=1S/C20H20ClN3O5S/c1-24-10-15-14(20(25)26)6-7-17(19(15)22-24)23-30(27,28)13-5-8-18(16(21)9-13)29-11-12-3-2-4-12/h5-10,12,23H,2-4,11H2,1H3,(H,25,26)
InChIKey: YQZJJRYTQVNURJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc2c(ccc(N[S](=O)(=O)c3ccc(OCC4CCC4)c(Cl)c3)c2n1)C(O)=O
OpenEye OEToolkits 2.0.7Cn1cc2c(ccc(c2n1)NS(=O)(=O)c3ccc(c(c3)Cl)OCC4CCC4)C(=O)O
ACDLabs 12.01Clc1cc(ccc1OCC1CCC1)S(=O)(=O)Nc1ccc(c2cn(C)nc21)C(=O)O
Name:7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2H-indazole-4-carboxylic acid
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).