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BioLiP Library

PDB CCD ID: D71
Number of entries in BioLiP: 8
Chemical formula: C19 H13 N5 O4
InChI: InChI=1S/C19H13N5O4/c25-18-16-5-2-8-21-17(16)23(14-3-1-4-15(11-14)24(27)28)19(26)22(18)12-13-6-9-20-10-7-13/h1-11H,12H2
InChIKey: YLHRMVRLIOIWTO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])N2c3c(cccn3)C(=O)N(C2=O)Cc4ccncc4
CACTVS 3.341[O-][N+](=O)c1cccc(c1)N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24
ACDLabs 10.04[O-][N+](=O)c4cccc(N2c1ncccc1C(=O)N(C2=O)Cc3ccncc3)c4
Name:1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL1232082
ZINC: ZINC000000598713
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)(download the PDF file).
  • 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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