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BioLiP

PDB CCD ID: ZXB
Number of entries in BioLiP: 2
Chemical formula: C12 H17 N O3
InChI: InChI=1S/C12H17NO3/c14-10-7-13-9(11(15)12(10)16)6-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10+,11+,12-/m0/s1
InChIKey: NDQBRGWFAQLRFZ-QCNOEVLYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH]1CN[CH](Cc2ccccc2)[CH](O)[CH]1O
CACTVS 3.341O[C@@H]1CN[C@@H](Cc2ccccc2)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(C(C(CN2)O)O)O
ACDLabs 10.04OC1C(NCC(O)C1O)Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H]2[C@H]([C@H]([C@@H](CN2)O)O)O
Name:(2S,3R,4S,5R)-2-benzylpiperidine-3,4,5-triol
ZINC: ZINC000058638590
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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