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BioLiP

PDB CCD ID: B61
Number of entries in BioLiP: 2
Chemical formula: C11 H17 N5 O2
InChI: InChI=1S/C11H17N5O2/c1-11(2,18)4-6-5-16(3)8-7(13-6)9(17)15-10(12)14-8/h18H,4-5H2,1-3H3,(H3,12,14,15,17)
InChIKey: WRSJTVSFGTWZBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1CC(=NC2=C1N=C(N)NC2=O)CC(C)(C)O
ACDLabs 10.04O=C1NC(=NC=2N(CC(=NC1=2)CC(O)(C)C)C)N
OpenEye OEToolkits 1.5.0CC(C)(CC1=NC2=C(N=C(NC2=O)N)N(C1)C)O
Name:2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihydropteridin-4(3H)-one
ChEMBL: CHEMBL578135
ZINC: ZINC000045300674
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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