SEQ2FUN

BioLiP

PDB CCD ID: QAY
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N6 O
InChI: InChI=1S/C12H12N6O/c13-3-1-8-5-17-18(6-8)11-10-9(2-4-14-11)12(19)16-7-15-10/h2,4-7H,1,3,13H2,(H,15,16,19)
InChIKey: YNSLRVQPGFUMPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN
CACTVS 3.385NCCc1cnn(c1)c2nccc3C(=O)NC=Nc23
Name:8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
ZINC: ZINC000263621287
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).