BioLiP

PDB

BioLiP

PDB CCD ID:

5N2

Number of entries in BioLiP:

Chemical formula:

C26 H22 N6 O2

InChI:

InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)

InChIKey:

ZDDPBFWHZOJFHF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)C(=NNC2=O)Cc3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#N

Name:

2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile

ChEMBL:

CHEMBL3740104

ZINC:

ZINC000263621332

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).