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BioLiP

PDB CCD ID: YFT
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F4 N5 O5
InChI: InChI=1S/C22H21F4N5O5/c23-15-9-13(1-4-18(15)36-22(24,25)26)11-35-20(33)31-7-5-21(34,6-8-31)12-27-19(32)14-2-3-16-17(10-14)29-30-28-16/h1-4,9-10,34H,5-8,11-12H2,(H,27,32)(H,28,29,30)
InChIKey: XOHCEATYDXZDQH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1F)COC(=O)N1CCC(O)(CC1)CNC(=O)c1cc2nn[NH]c2cc1
CACTVS 3.385OC1(CCN(CC1)C(=O)OCc2ccc(OC(F)(F)F)c(F)c2)CNC(=O)c3ccc4[nH]nnc4c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1COC(=O)N2CCC(CC2)(CNC(=O)c3ccc4c(c3)nn[nH]4)O)F)OC(F)(F)F
Name:[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
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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