SEQ2FUN

BioLiP

PDB CCD ID: 0H3
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N5 O4
InChI: InChI=1S/C23H31N5O4/c1-5-10-31-12-9-28-20-13-19(17-6-7-21(30-4)26-14-17)25-15-18(20)22(27-23(28)29)24-8-11-32-16(2)3/h6-7,13-16H,5,8-12H2,1-4H3,(H,24,27,29)
InChIKey: WVANLBXFBJNOKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCOCCN1C(=O)N=C(NCCOC(C)C)c2cnc(cc12)c3ccc(OC)nc3
OpenEye OEToolkits 1.7.6CCCOCCN1c2cc(ncc2C(=NC1=O)NCCOC(C)C)c3ccc(nc3)OC
ACDLabs 12.01O=C2N=C(c1cnc(cc1N2CCOCCC)c3ccc(OC)nc3)NCCOC(C)C
Name:7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one
ChEMBL: CHEMBL1916290
ZINC: ZINC000073160631
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).