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BioLiP Library

PDB CCD ID: H76
Number of entries in BioLiP: 4
Chemical formula: C7 H11 N O2
InChI: InChI=1S/C7H11NO2/c1-3-5-7(10)6(9)4(2)8-5/h1,4-10H,2H3/t4-,5-,6+,7-/m0/s1
InChIKey: GZJFMFYHQIVXNV-YTLHQDLWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2CC1C(C(C(N1)C#C)O)O
OpenEye OEToolkits 1.9.2C[C@H]1[C@H]([C@H]([C@@H](N1)C#C)O)O
ACDLabs 12.01C(#C)C1NC(C)C(O)C1O
CACTVS 3.385C[CH]1N[CH](C#C)[CH](O)[CH]1O
Name:(2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol
ZINC: ZINC000098208989
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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