SEQ2FUN

BioLiP

PDB CCD ID: B57
Number of entries in BioLiP: 4
Chemical formula: C4 H5 N5 O3
InChI: InChI=1S/C4H5N5O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
InChIKey: XNFGVBWYGFPSDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(=C(N=C(NC1=O)N)N)[N+](=O)[O-]
CACTVS 3.341NC1=NC(=C(C(=O)N1)[N+]([O-])=O)N
ACDLabs 10.04O=C1C([N+]([O-])=O)=C(N=C(N)N1)N
Name:2,6-diamino-5-nitropyrimidin-4(3H)-one
ChEMBL: CHEMBL571066
ZINC: ZINC000016989893
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).