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BioLiP

PDB CCD ID: XHA
Number of entries in BioLiP: 3
Chemical formula: C18 H25 F3 N2 O4
InChI: InChI=1S/C18H25F3N2O4/c1-22-15(25)9-13-16(26)17(27)14(10-24)23(13)7-3-5-11-4-2-6-12(8-11)18(19,20)21/h2,4,6,8,13-14,16-17,24,26-27H,3,5,7,9-10H2,1H3,(H,22,25)/t13-,14-,16+,17-/m1/s1
InChIKey: CCWQIKVWFWMBMG-TXCZRRACSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6CNC(=O)CC1C(C(C(N1CCCc2cccc(c2)C(F)(F)F)CO)O)O
OpenEye OEToolkits 2.0.6CNC(=O)C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2cccc(c2)C(F)(F)F)CO)O)O
CACTVS 3.385CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2cccc(c2)C(F)(F)F
Name:2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide
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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