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BioLiP

PDB CCD ID: Z17
Number of entries in BioLiP: 2
Chemical formula: C11 H13 N5 O4
InChI: InChI=1S/C11H13N5O4/c1-4(3-5(17)18)7-8(19)6-9(16(2)15-7)13-11(12)14-10(6)20/h4H,3H2,1-2H3,(H,17,18)(H3,12,13,14,20)/t4-/m1/s1
InChIKey: SXWJQNIIWHUAJQ-SCSAIBSYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CC(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C
CACTVS 3.370C[CH](CC(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
OpenEye OEToolkits 1.7.6CC(CC(=O)O)C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C
OpenEye OEToolkits 1.7.6C[C@H](CC(=O)O)C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C
CACTVS 3.370C[C@H](CC(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
Name:(3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
ZINC: ZINC000095920570
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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