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BioLiP

PDB CCD ID: TKG
Number of entries in BioLiP: 2
Chemical formula: C10 H9 N5 O3
InChI: InChI=1S/C10H9N5O3/c1-4(16)6-3-11-8-7(13-6)9(18)15-10(14-8)12-5(2)17/h3H,1-2H3,(H2,11,12,14,15,17,18)
InChIKey: OMULKSTUKAPZMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NC1=Nc2ncc(nc2C(=O)N1)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)c1cnc2c(n1)C(=O)NC(=N2)NC(=O)C
ACDLabs 12.01C(C)(NC1=Nc2c(C(=O)N1)nc(cn2)C(C)=O)=O
Name:1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone
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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