SEQ2FUN

BioLiP

PDB CCD ID: PB5
Number of entries in BioLiP: 2
Chemical formula: C18 H16 N6 O2
InChI: InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
InChIKey: NHPBWKYFMTXWAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c2ncnc(C(=O)NCc1cccnc1)c2)NCc3cccnc3
OpenEye OEToolkits 1.5.0c1cc(cnc1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccnc3
CACTVS 3.341O=C(NCc1cccnc1)c2cc(ncn2)C(=O)NCc3cccnc3
Name:N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMIDE;
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]
ChEMBL: CHEMBL468900
DrugBank: DB04761
ZINC: ZINC000012504499
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).