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BioLiP

PDB CCD ID: G27
Number of entries in BioLiP: 2
Chemical formula: C15 H23 N O3
InChI: InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1
InChIKey: NKARZGURZMIRMA-RBSFLKMASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC[N@@]2C[C@@H]([C@H]([C@@H](C2)O)O)CO
ACDLabs 10.04OCC2CN(CCCc1ccccc1)CC(O)C2O
CACTVS 3.341OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCN2CC(C(C(C2)O)O)CO
CACTVS 3.341OC[CH]1CN(CCCc2ccccc2)C[CH](O)[CH]1O
Name:(3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL
ChEMBL: CHEMBL213661
DrugBank: DB07807
ZINC: ZINC000024805808
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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