BioLiP

PDB

BioLiP

PDB CCD ID:

MZI

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl N5 O4

InChI:

InChI=1S/C20H22ClN5O4/c1-14(27)30-13-19(28)22-16-4-2-15(3-5-16)12-20(29)26-10-8-25(9-11-26)18-7-6-17(21)23-24-18/h2-7H,8-13H2,1H3,(H,22,28)

InChIKey:

MASGWEOQCQKQCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)OCC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
OpenEye OEToolkits 2.0.7	CC(=O)OCC(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
ACDLabs 12.01	O=C(Cc1ccc(NC(=O)COC(C)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1

Name:

2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate

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).