BioLiP

PDB

BioLiP

PDB CCD ID:

97X

Number of entries in BioLiP:

Chemical formula:

C24 H18 N6 O

InChI:

InChI=1S/C24H18N6O/c1-30-23(17-8-6-14-4-2-3-5-16(14)20(17)11-25)21(13-27-30)15-7-9-18-19(10-15)22(12-26)28-29-24(18)31/h2-10,13H,12,26H2,1H3,(H,29,31)

InChIKey:

KRKVZAJFLCDWPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc1c2ccccc2ccc1c1n(C)ncc1c1ccc2C(=O)NN=C(CN)c2c1
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4ccc5ccccc5c4C#N
CACTVS 3.385	Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N

Name:

(2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile

ChEMBL:

CHEMBL5094637

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).