SEQ2FUN

BioLiP

PDB CCD ID: LOB
Number of entries in BioLiP: 20
Chemical formula: C22 H27 N O2
InChI: InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m1/s1
InChIKey: MXYUKLILVYORSK-QHAWAJNXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@]1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@H](c3ccccc3)O
ACDLabs 10.04O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
CACTVS 3.341CN1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@@H](O)c3ccccc3
OpenEye OEToolkits 1.5.0CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O
CACTVS 3.341CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3
Name:LOBELINE;
2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-METHYLPIPERIDIN-2-YL}-1-PHENYLETHANONE
ZINC: ZINC000000156931
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).