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BioLiP

PDB CCD ID: 2M7
Number of entries in BioLiP: 4
Chemical formula: C13 H15 N O2
InChI: InChI=1S/C13H15NO2/c1-9-12(15)13(16)11(14-9)8-7-10-5-3-2-4-6-10/h2-6,9,11-16H,1H3/t9-,11-,12+,13-/m0/s1
InChIKey: RPIQJUPODSDSQH-SYEHKZFSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1C(C(C(N1)C#Cc2ccccc2)O)O
OpenEye OEToolkits 1.9.2C[C@H]1[C@H]([C@H]([C@@H](N1)C#Cc2ccccc2)O)O
CACTVS 3.385C[CH]1N[CH](C#Cc2ccccc2)[CH](O)[CH]1O
ACDLabs 12.01C(#Cc1ccccc1)C2NC(C)C(O)C2O
CACTVS 3.385C[C@@H]1N[C@@H](C#Cc2ccccc2)[C@H](O)[C@@H]1O
Name:(2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol
ZINC: ZINC000098208207
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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