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BioLiP

PDB CCD ID: B56
Number of entries in BioLiP: 2
Chemical formula: C8 H9 N5 O3
InChI: InChI=1S/C8H9N5O3/c1-13-2-3(7(15)16)10-4-5(13)11-8(9)12-6(4)14/h2H2,1H3,(H,15,16)(H3,9,11,12,14)
InChIKey: LLLLJZKILITAII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1NC(=NC=2N(CC(=NC1=2)C(=O)O)C)N
OpenEye OEToolkits 1.5.0CN1CC(=NC2=C1N=C(NC2=O)N)C(=O)O
CACTVS 3.341CN1CC(=NC2=C1N=C(N)NC2=O)C(O)=O
Name:2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid
ChEMBL: CHEMBL577547
ZINC: ZINC000005502659
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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