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BioLiP

PDB CCD ID: VMO
Number of entries in BioLiP: 2
Chemical formula: C6 H13 N O3
InChI: InChI=1S/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6+/m1/s1
InChIKey: UBVOJPDDTVFNFJ-PBXRRBTRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CC(C(C1CO)O)O
OpenEye OEToolkits 2.0.7CN1C[C@H]([C@H]([C@H]1CO)O)O
CACTVS 3.385CN1C[C@@H](O)[C@@H](O)[C@H]1CO
CACTVS 3.385CN1C[CH](O)[CH](O)[CH]1CO
Name:(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
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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