SEQ2FUN

BioLiP

PDB CCD ID: A1BS8
Number of entries in BioLiP: 1
Chemical formula: C15 H22 N2 O3
InChI: InChI=1S/C15H22N2O3/c1-20-14-4-6-16-10-13(14)9-15(19)17-7-2-3-12(11-17)5-8-18/h4,6,10,12,18H,2-3,5,7-9,11H2,1H3/t12-/m1/s1
InChIKey: ZXLDVMYOYPVIJI-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccncc1CC(=O)N2CCCC(C2)CCO
CACTVS 3.385COc1ccncc1CC(=O)N2CCC[CH](CCO)C2
OpenEye OEToolkits 3.1.0.0COc1ccncc1CC(=O)N2CCC[C@@H](C2)CCO
ACDLabs 14.52O=C(Cc1cnccc1OC)N1CCCC(CCO)C1
CACTVS 3.385COc1ccncc1CC(=O)N2CCC[C@H](CCO)C2
Name:1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methoxypyridin-3-yl)ethan-1-one
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).