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BioLiP

PDB CCD ID: BDI
Number of entries in BioLiP: 2
Chemical formula: C9 H12 N4 O2
InChI: InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)
InChIKey: DQHJYYALMHIEAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCc1[nH]c2c(n1)C(=O)NNC2=O
CACTVS 3.341CCCCc1[nH]c2C(=O)NNC(=O)c2n1
ACDLabs 10.04O=C2c1nc(nc1C(=O)NN2)CCCC
Name:2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE
ChEMBL: CHEMBL280051
DrugBank: DB02441
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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