SEQ2FUN

BioLiP

PDB CCD ID: A1CG7
Number of entries in BioLiP: 2
Chemical formula: C9 H10 N10 O2
InChI: InChI=1S/C9H10N10O2/c1-19-6-4(7(21)13-8(10)12-6)5(20)3(16-19)2-11-9-14-17-18-15-9/h2H2,1H3,(H3,10,12,13,21)(H2,11,14,15,17,18)
InChIKey: HPEOIAAOXXIKAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1N=C(CNc2[nH]nnn2)C(=O)C3=C1N=C(N)NC3=O
OpenEye OEToolkits 3.1.0.0CN1C2=C(C(=O)C(=N1)CNc3[nH]nnn3)C(=O)NC(=N2)N
ACDLabs 14.52O=C1C(=NN(C)C=2N=C(N)NC(=O)C1=2)CNc1nnn[NH]1
Name:7-amino-1-methyl-3-{[(1H-tetrazol-5-yl)amino]methyl}pyrimido[4,5-c]pyridazine-4,5(1H,6H)-dione
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).