SEQ2FUN

BioLiP

PDB CCD ID: 7VY
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N O
InChI: InChI=1S/C13H19NO/c1-15-13-6-2-4-11(9-13)8-12-5-3-7-14-10-12/h2,4,6,9,12,14H,3,5,7-8,10H2,1H3/t12-/m1/s1
InChIKey: GQKSLDMVANTJRX-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(C[C@H]2CCCNC2)c1
ACDLabs 12.01c1ccc(cc1OC)CC2CNCCC2
CACTVS 3.385COc1cccc(C[CH]2CCCNC2)c1
OpenEye OEToolkits 2.0.6COc1cccc(c1)CC2CCCNC2
OpenEye OEToolkits 2.0.6COc1cccc(c1)C[C@H]2CCCNC2
Name:(3R)-3-[(3-methoxyphenyl)methyl]piperidine
ZINC: ZINC000002555461
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).