SEQ2FUN

BioLiP

PDB CCD ID: 357
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N2 O2
InChI: InChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)
InChIKey: USWKTQVAABDFSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCC1=C(C)NC(=O)C(=C1Cc2cccc(C)c2)N(C)CCOC
ACDLabs 10.04O=C1C(N(C)CCOC)=C(C(=C(N1)C)CC)Cc2cccc(c2)C
OpenEye OEToolkits 1.5.0CCC1=C(NC(=O)C(=C1Cc2cccc(c2)C)N(C)CCOC)C
OpenEye OEToolkits 1.5.0CCC1=C(NC(=O)C(=C1Cc2cccc(c2)C)[N@@](C)CCOC)C
Name:5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE
ChEMBL: CHEMBL177275
DrugBank: DB07018
ZINC: ZINC000005886429
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).