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BioLiP

PDB CCD ID: 1O5
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N5 O3 S
InChI: InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)
InChIKey: CITPEYUXGCJVRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4
OpenEye OEToolkits 1.7.6CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C
ACDLabs 12.01O=S(=O)(N)c4c(ccc(c2nnc1cc(c(OCC)cc12)c3cn(nc3)C)c4)C
Name:5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
ChEMBL: CHEMBL2380583
ZINC: ZINC000095921259
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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