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BioLiP Library

PDB CCD ID: IMQ
Number of entries in BioLiP: 2
Chemical formula: C15 H18 N2 O3
InChI: InChI=1S/C15H18N2O3/c18-9-12-15(20)13(19)8-17(12)7-11-4-1-3-10-5-2-6-16-14(10)11/h1-6,12-13,15,18-20H,7-9H2/t12-,13+,15-/m1/s1
InChIKey: MZDAWIBFZPTLPG-VNHYZAJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1[CH](O)[CH](O)CN1Cc2cccc3cccnc23
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2cccc3cccnc23
OpenEye OEToolkits 1.5.0c1cc2cccnc2c(c1)CN3CC(C(C3CO)O)O
OpenEye OEToolkits 1.5.0c1cc2cccnc2c(c1)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O
ACDLabs 10.04OCC3N(Cc2cccc1c2nccc1)CC(O)C3O
Name:(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol
ChEMBL: CHEMBL481518
ZINC: ZINC000040935505
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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