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BioLiP

PDB CCD ID: 8JS
Number of entries in BioLiP: 4
Chemical formula: C13 H12 F N3 O2 S2
InChI: InChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
InChIKey: VUDOFEJVAFMLEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(ccc1NC(Nc2ccc(cc2)S(N)(=O)=O)=S)F
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=S)Nc2ccc(cc2)S(=O)(=O)N)F
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
Name:4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide
ChEMBL: CHEMBL4209613
ZINC: ZINC000000143346
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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