SEQ2FUN

BioLiP

PDB CCD ID: A11
Number of entries in BioLiP: 2
Chemical formula: C13 H18 Cl N3 O2
InChI: InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)
InChIKey: YQEYLCGMINXDBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2
OpenEye OEToolkits 1.5.0CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)Cl
ACDLabs 10.04O=C(OCC)N2CCC(Nc1nccc(Cl)c1)CC2
Name:ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
ChEMBL: CHEMBL1221660
DrugBank: DB07306
ZINC: ZINC000039187978
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).