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BioLiP Library

PDB CCD ID: 69Y
Number of entries in BioLiP: 4
Chemical formula: C17 H19 F3 N2 O2
InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKey: IBVDSAFESRHIBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2(=NOC1(CCN(C(=O)CCC(F)(F)F)CC1)C2)c3ccccc3
OpenEye OEToolkits 2.0.4c1ccc(cc1)C2=NOC3(C2)CCN(CC3)C(=O)CCC(F)(F)F
CACTVS 3.385FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)c3ccccc3
Name:4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
ChEMBL: CHEMBL5204956
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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