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BioLiP

PDB CCD ID: 2B3
Number of entries in BioLiP: 1
Chemical formula: C17 H20 F3 N3 O3 S2
InChI: InChI=1S/C17H20F3N3O3S2/c1-2-9-28(25,26)22-10-15-23-14(11-27-15)12-3-5-13(6-4-12)16(24)21-8-7-17(18,19)20/h3-6,11,22H,2,7-10H2,1H3,(H,21,24)
InChIKey: YJYLYLYZLFRVRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)NCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F
ACDLabs 12.01O=S(=O)(NCc1nc(cs1)c2ccc(C(=O)NCCC(F)(F)F)cc2)CCC
CACTVS 3.385CCC[S](=O)(=O)NCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
Name:4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
ChEMBL: CHEMBL3286508
ZINC: ZINC000098208122
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)(download the PDF file).
  • 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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