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BioLiP

PDB CCD ID: Z25
Number of entries in BioLiP: 2
Chemical formula: C9 H9 N5 O4
InChI: InChI=1S/C9H9N5O4/c10-9-11-7-5(8(18)12-9)6(17)3(13-14-7)1-2-4(15)16/h1-2H2,(H,15,16)(H4,10,11,12,14,17,18)
InChIKey: CGUTUVAIFLDCOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
CACTVS 3.370NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CCC(O)=O
ACDLabs 12.01O=C(O)CCC1=NNC=2N=C(NC(=O)C=2C1=O)N
Name:3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
ZINC: ZINC000095921348
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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