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BioLiP

PDB CCD ID: WSD
Number of entries in BioLiP: 4
Chemical formula: C10 H13 N5 O2
InChI: InChI=1S/C10H13N5O2/c1-4(16)6-10(2,3)15-7-5(12-6)8(17)14-9(11)13-7/h1-3H3,(H4,11,13,14,15,17)
InChIKey: WLVJPLIOOQQZAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N
CACTVS 3.385CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O
ACDLabs 12.01O=C2NC(=NC1=C2N=C(C(=O)C)C(N1)(C)C)N
Name:6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
ChEMBL: CHEMBL402134
ZINC: ZINC000029128568
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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