BioLiP

PDB

BioLiP

PDB CCD ID:

84W

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+]
CACTVS 3.385	Cn1cc(cn1)c2ccc3C(=O)NN=C(C[NH3+])c3c2
ACDLabs 12.01	Cn1cc(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, 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).