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BioLiP

PDB CCD ID: J6V
Number of entries in BioLiP: 1
Chemical formula: C14 H13 F N4 O6 S
InChI: InChI=1S/C14H13FN4O6S/c1-7-4-8(2-3-10(7)15)17-14(21)18-11-5-9(26(16,24)25)6-12(13(11)20)19(22)23/h2-6,20H,1H3,(H2,16,24,25)(H2,17,18,21)
InChIKey: NCXBXYIRLDJNEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N
CACTVS 3.385Cc1cc(NC(=O)Nc2cc(cc(c2O)[N](=O)=O)[S](N)(=O)=O)ccc1F
ACDLabs 12.01c1cc(F)c(cc1NC(Nc2c(c(cc(c2)S(N)(=O)=O)N(=O)=O)O)=O)C
Name:3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide
ChEMBL: CHEMBL4290883
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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