SEQ2FUN

BioLiP

PDB CCD ID: QWK
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N4 O
InChI: InChI=1S/C17H20N4O/c1-2-16(22)20-17-18-10-14-12-21(9-8-15(14)19-17)11-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,18,19,20,22)
InChIKey: RKYHRKJGSWFJHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ncc2CN(CCc2n1)Cc3ccccc3
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ncc2c(n1)CCN(C2)Cc3ccccc3
Name:~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide;
RA303
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).