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BioLiP

PDB CCD ID: P9B
Number of entries in BioLiP: 1
Chemical formula: C13 H8 F5 N3 O3 S
InChI: InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
InChIKey: IOSBUNBTXXXMFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c2ccc(NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)cc2
OpenEye OEToolkits 1.7.0c1cc(ccc1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Name:4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide
ChEMBL: CHEMBL316779
ZINC: ZINC000003960038
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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