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BioLiP

PDB CCD ID: YOC
Number of entries in BioLiP: 1
Chemical formula: C23 H25 F4 N5 O3
InChI: InChI=1S/C23H25F4N5O3/c24-17-10-16(23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
InChIKey: ZVAPUQBYQNLXGP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)C4CCc5c(nn[nH]5)C4
CACTVS 3.385Fc1cc(ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5[nH]nnc5C4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5c(nn[nH]5)C4
ACDLabs 12.01FC(F)(F)c1ccc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)C2CCc3[NH]nnc3C2)c(F)c1
CACTVS 3.385Fc1cc(ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[CH]4CCc5[nH]nnc5C4)C(F)(F)F
Name:[2-fluoro-4-(trifluoromethyl)phenyl]methyl 2-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-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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