BioLiP

PDB

BioLiP

PDB CCD ID:

ZWK

Number of entries in BioLiP:

Chemical formula:

C20 H21 N5 O

InChI:

InChI=1S/C20H21N5O/c1-14-4-2-3-5-17(14)20(26)25-10-8-24(9-11-25)16-6-7-18-15(12-16)13-22-23-19(18)21/h2-7,12-13H,8-11H2,1H3,(H2,21,23)

InChIKey:

COJCNHAXOZJCNU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3
OpenEye OEToolkits 2.0.7	Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cnnc4N
ACDLabs 12.01	O=C(c1ccccc1C)N1CCN(CC1)c1cc2cnnc(N)c2cc1

Name:

[4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone

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).