SEQ2FUN

BioLiP

PDB CCD ID: AT2
Number of entries in BioLiP: 14
Chemical formula: C14 H21 N3 O2
InChI: InChI=1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)
InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)N1CCC(CC1)Nc2cc(C)ccn2
OpenEye OEToolkits 1.5.0CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)C
ACDLabs 10.04O=C(OCC)N2CCC(Nc1nccc(c1)C)CC2
Name:ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
ChEMBL: CHEMBL420671
DrugBank: DB07388
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).