SEQ2FUN

BioLiP

PDB CCD ID: Q15
Number of entries in BioLiP: 3
Chemical formula: C19 H25 N3 O2
InChI: InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)
InChIKey: PXVODVINMZHSGT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
ACDLabs 12.01O(c2cccc(OCc1nc(N)cc(c1)C)c2)CC3CCNCC3
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)OCC3CCNCC3
Name:4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine
ChEMBL: CHEMBL2414432
ZINC: ZINC000095921105
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).