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BioLiP

PDB CCD ID: 0HY
Number of entries in BioLiP: 2
Chemical formula: C11 H13 N5 O4
InChI: InChI=1S/C11H13N5O4/c1-4(3-5(17)20-2)7-8(18)6-9(16-15-7)13-11(12)14-10(6)19/h4H,3H2,1-2H3,(H4,12,13,14,16,18,19)/t4-/m1/s1
InChIKey: JEWNFTGWEYCQGA-SCSAIBSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
OpenEye OEToolkits 1.7.6C[C@H](CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
CACTVS 3.370COC(=O)C[C@@H](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
ACDLabs 12.01O=C(OC)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
CACTVS 3.370COC(=O)C[CH](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
Name:methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate
ZINC: ZINC000095920572
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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