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BioLiP

PDB CCD ID: X42
Number of entries in BioLiP: 1
Chemical formula: C16 H13 F N4 O3 S2
InChI: InChI=1S/C16H13FN4O3S2/c17-10-3-1-2-9(8-10)13(22)14-15(18)21-16(25-14)20-11-4-6-12(7-5-11)26(19,23)24/h1-8H,18H2,(H,20,21)(H2,19,23,24)
InChIKey: CJQHODVHGDYGJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N
CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccc(F)c3
Name:4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
ChEMBL: CHEMBL2377823
ZINC: ZINC000095920711
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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