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BioLiP

PDB CCD ID: 2OX
Number of entries in BioLiP: 4
Chemical formula: C13 H16 N4 O2
InChI: InChI=1S/C13H16N4O2/c1-8-12(18)13(19)11(14-8)10-7-17(16-15-10)9-5-3-2-4-6-9/h2-8,11-14,18-19H,1H3/t8-,11-,12+,13-/m0/s1
InChIKey: HPPFSIKUULBMIZ-KNDHEWATSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)c3ccccc3)O)O
OpenEye OEToolkits 1.9.2CC1C(C(C(N1)c2cn(nn2)c3ccccc3)O)O
CACTVS 3.385C[CH]1N[CH]([CH](O)[CH]1O)c2cn(nn2)c3ccccc3
ACDLabs 12.01n2nn(c1ccccc1)cc2C3NC(C)C(O)C3O
CACTVS 3.385C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(nn2)c3ccccc3
Name:(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
ChEMBL: CHEMBL4280965
ZINC: ZINC000098208226
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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