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BioLiP Library

PDB CCD ID: A1HZ4
Number of entries in BioLiP: 6
Chemical formula: C26 H29 F3 N2 O4
InChI: InChI=1S/C26H29F3N2O4/c1-34-21-11-7-6-10-19(21)20-17-30-22(32)16-24(20)12-14-31(15-13-24)23(33)25(35-2,26(27,28)29)18-8-4-3-5-9-18/h3-11,20H,12-17H2,1-2H3,(H,30,32)/t20-,25+/m0/s1
InChIKey: RLJMERPAJNBSDE-NBGIEHNGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O)[C@](OC)(c4ccccc4)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1ccccc1C2CNC(=O)CC23CCN(CC3)C(=O)C(c4ccccc4)(C(F)(F)F)OC
CACTVS 3.385COc1ccccc1[CH]2CNC(=O)CC23CCN(CC3)C(=O)[C](OC)(c4ccccc4)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O)[C@](c4ccccc4)(C(F)(F)F)OC
Name:(5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one
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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