SEQ2FUN

BioLiP

PDB CCD ID: 52D
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O2
InChI: InChI=1S/C18H20N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10H,1-2,11-14H2
InChIKey: AFGONOGEOHNVPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)c2ccncc2)OCCN3CCCC3
CACTVS 3.341O=C(c1ccncc1)c2ccc(OCCN3CCCC3)cc2
ACDLabs 10.04O=C(c1ccncc1)c3ccc(OCCN2CCCC2)cc3
Name:pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
ChEMBL: CHEMBL565599
ZINC: ZINC000045254152
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).