SEQ2FUN

BioLiP

PDB CCD ID: EG8
Number of entries in BioLiP: 6
Chemical formula: C17 H20 N6
InChI: InChI=1S/C17H20N6/c1(3-15-4-2-8-19-13-15)7-18-9-5-16-6-10-21-17(22-16)23-12-11-20-14-23/h2,4,6,8,10-14,18H,1,3,5,7,9H2
InChIKey: XOWPXRYZDHLBEA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)CCCNCCc2ccnc(n2)n3ccnc3
CACTVS 3.385C(CNCCc1ccnc(n1)n2ccnc2)Cc3cccnc3
ACDLabs 12.01n1ccc(nc1n2ccnc2)CCNCCCc3cccnc3
Name:N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine;
N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl)propan-1-amine
ChEMBL: CHEMBL3547100
ZINC: ZINC000263621229
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).