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BioLiP

PDB CCD ID: 4QU
Number of entries in BioLiP: 1
Chemical formula: C20 H14 N6 O2
InChI: InChI=1S/C20H14N6O2/c1-12-4-3-7-26-18(12)24-17-15(20(26)28)8-14-16(23-17)22-11-25(19(14)27)10-13-5-2-6-21-9-13/h2-9,11H,10H2,1H3
InChIKey: BFJYZGRLIJMXES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12
OpenEye OEToolkits 2.0.7CC1=CC=CN2C1=Nc3c(cc4c(n3)N=CN(C4=O)Cc5cccnc5)C2=O
Name:11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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