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BioLiP Library

PDB CCD ID: 1IZ
Number of entries in BioLiP: 1
Chemical formula: C22 H25 F3 N2 O3
InChI: InChI=1S/C22H25F3N2O3/c23-22(24,25)30-19-8-3-7-17(13-19)21(28)27-14-18-6-2-1-5-16(18)10-12-29-20-9-4-11-26-15-20/h3-4,7-9,11,13,15-16,18H,1-2,5-6,10,12,14H2,(H,27,28)/t16-,18-/m0/s1
InChIKey: IERBKCIYEFEAOR-WMZOPIPTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)C(=O)NCC2CCCCC2CCOc3cccnc3
ACDLabs 12.01FC(F)(F)Oc1cccc(c1)C(=O)NCC1CCCCC1CCOc1cccnc1
CACTVS 3.385FC(F)(F)Oc1cccc(c1)C(=O)NC[CH]2CCCC[CH]2CCOc3cccnc3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)C(=O)NC[C@@H]2CCCC[C@H]2CCOc3cccnc3
CACTVS 3.385FC(F)(F)Oc1cccc(c1)C(=O)NC[C@@H]2CCCC[C@H]2CCOc3cccnc3
Name:N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide
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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