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BioLiP

PDB CCD ID: JR4
Number of entries in BioLiP: 1
Chemical formula: C17 H18 F N3 O3 S
InChI: InChI=1S/C17H18FN3O3S/c1-11-8-14-15(21(3)17(22)20(14)2)9-16(11)25(23,24)19-10-12-4-6-13(18)7-5-12/h4-9,19H,10H2,1-3H3
InChIKey: HJRSXSGULYKETP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1S(=O)(=O)NCc3ccc(cc3)F)N(C(=O)N2C)C
Name:~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide
ChEMBL: CHEMBL4284812
ZINC: ZINC000064976536
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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