SEQ2FUN

BioLiP

PDB CCD ID: MSY
Number of entries in BioLiP: 1
Chemical formula: C10 H11 N3 O3 S
InChI: InChI=1S/C10H11N3O3S/c1-7-5-10(14)13(12-7)8-3-2-4-9(6-8)17(11,15)16/h2-4,6H,5H2,1H3,(H2,11,15,16)
InChIKey: ASVVGQURNHNITH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=NN(C(=O)C1)c2cccc(c2)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(c1cccc(c1)N2N=C(CC2=O)C)N
CACTVS 3.370CC1=NN(C(=O)C1)c2cccc(c2)[S](N)(=O)=O
Name:3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide
ChEMBL: CHEMBL2392434
ZINC: ZINC000100044408
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).