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BioLiP

PDB CCD ID: 84W
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N5 O
InChI: InChI=1S/C13H13N5O/c1-18-7-9(6-15-18)8-2-3-10-11(4-8)12(5-14)16-17-13(10)19/h2-4,6-7H,5,14H2,1H3,(H,17,19)/p+1
InChIKey: HUDGQDMMFLDCAM-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+]
CACTVS 3.385Cn1cc(cn1)c2ccc3C(=O)NN=C(C[NH3+])c3c2
ACDLabs 12.01Cn1cc(cn1)c1ccc2C(=O)NN=C(C[NH3+])c2c1
Name:[7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium
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)(download the PDF file).
  • 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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