SEQ2FUN

BioLiP

PDB CCD ID: NP8
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N5 O2
InChI: InChI=1S/C20H23N5O2/c1-12-7-16-17(13-8-15(27-2)10-22-9-13)11-23-19(18(16)25-20(12)26)24-14-3-5-21-6-4-14/h7-11,14,21H,3-6H2,1-2H3,(H,23,24)(H,25,26)
InChIKey: FPQQERRFPULCIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cncc(c1)c2cnc(NC3CCNCC3)c4NC(=O)C(=Cc24)C
OpenEye OEToolkits 1.7.6CC1=Cc2c(cnc(c2NC1=O)NC3CCNCC3)c4cc(cnc4)OC
Name:5-(5-methoxypyridin-3-yl)-3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one
ChEMBL: CHEMBL3585455
ZINC: ZINC000263620429
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).