SEQ2FUN

BioLiP

PDB CCD ID: 6XC
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N4 O
InChI: InChI=1S/C14H18N4O/c1-9-8-10-2-7-16-13(12(10)18-14(9)19)17-11-3-5-15-6-4-11/h2,7-8,11,15H,3-6H2,1H3,(H,16,17)(H,18,19)
InChIKey: WPUMQOWFWIAZCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=Cc2ccnc(NC3CCNCC3)c2NC1=O
OpenEye OEToolkits 1.7.6CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3
Name:3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one
ChEMBL: CHEMBL3586700
ZINC: ZINC000263621182
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).