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BioLiP Library

PDB CCD ID: UG7
Number of entries in BioLiP: 1
Chemical formula: C26 H28 F3 N5 O3 S2
InChI: InChI=1S/C26H28F3N5O3S2/c27-26(28,29)39(36,37)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)38)21-5-4-16(10-23(21)34)12-32-25(35)19-13-31-14-19/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,38)(H,32,35)
InChIKey: WDQKQCWRQIVDBA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CNC(=O)C4CNC4)C5CCN(CC5)S(=O)(=O)C(F)(F)F
CACTVS 3.385NC(=S)c1cccc(c1)c2cn(C3CCN(CC3)[S](=O)(=O)C(F)(F)F)c4cc(CNC(=O)C5CNC5)ccc24
ACDLabs 12.01c1cc(cc(c1)c5c2c(cc(cc2)CNC(C3CNC3)=O)n(C4CCN(CC4)S(C(F)(F)F)(=O)=O)c5)C(N)=S
Name:N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide
ChEMBL: CHEMBL5077328
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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