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BioLiP

PDB CCD ID: TBW
Number of entries in BioLiP: 4
Chemical formula: C11 H12 N4 O3 S2
InChI: InChI=1S/C11H12N4O3S2/c12-20(17,18)11-15-14-10(19-11)13-9(16)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,17,18)(H,13,14,16)
InChIKey: WHDSEJCOQPMZNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC(=O)Nc2nnc(s2)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1sc(NC(=O)CCc2ccccc2)nn1
ACDLabs 12.01O=S(N)(=O)c1nnc(NC(=O)CCc2ccccc2)s1
Name:3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
ChEMBL: CHEMBL4741159
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).
  • 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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