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BioLiP

PDB CCD ID: YFX
Number of entries in BioLiP: 2
Chemical formula: C24 H27 F4 N5 O4
InChI: InChI=1S/C24H27F4N5O4/c25-18-10-17(37-14-24(26,27)28)3-1-16(18)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)15-2-4-19-20(9-15)30-31-29-19/h1,3,10,15H,2,4-9,11-14H2,(H,29,30,31)
InChIKey: HFJGRHYPTCNSKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCC(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5c(nn[nH]5)C4
CACTVS 3.385Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5[nH]nnc5C4
ACDLabs 12.01FC(F)(F)COc1ccc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)C2CCc3[NH]nnc3C2)c(F)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCC(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)C4CCc5c(nn[nH]5)C4
CACTVS 3.385Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[CH]4CCc5[nH]nnc5C4
Name:[2-fluoro-4-(2,2,2-trifluoroethoxy)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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