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BioLiP

PDB CCD ID: J3V
Number of entries in BioLiP: 4
Chemical formula: C14 H11 F3 N4 O6 S
InChI: InChI=1S/C14H11F3N4O6S/c15-14(16,17)7-1-3-8(4-2-7)19-13(23)20-10-5-9(28(18,26)27)6-11(12(10)22)21(24)25/h1-6,22H,(H2,18,26,27)(H2,19,20,23)
InChIKey: QAQNAMKVJZAGRL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(C(F)(F)F)ccc1NC(Nc2c(c(cc(c2)S(=O)(=O)N)N(=O)=O)O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N](=O)=O
Name:4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
ChEMBL: CHEMBL4290468
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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