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BioLiP

PDB CCD ID: V0N
Number of entries in BioLiP: 2
Chemical formula: C17 H25 F N2 O4
InChI: InChI=1S/C17H25FN2O4/c1-19-15(22)9-13-16(23)17(24)14(10-21)20(13)8-2-3-11-4-6-12(18)7-5-11/h4-7,13-14,16-17,21,23-24H,2-3,8-10H2,1H3,(H,19,22)/t13-,14-,16+,17-/m1/s1
InChIKey: IVSNKOONVYNOFH-TXCZRRACSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2ccc(F)cc2
OpenEye OEToolkits 1.7.6CNC(=O)CC1C(C(C(N1CCCc2ccc(cc2)F)CO)O)O
OpenEye OEToolkits 1.7.6CNC(=O)C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2ccc(cc2)F)CO)O)O
CACTVS 3.385CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2ccc(F)cc2
Name:2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-ethanamide
ZINC: ZINC000263620578
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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