BioLiP

PDB

BioLiP

PDB CCD ID:

N0R

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl N5 O3

InChI:

InChI=1S/C18H20ClN5O3/c19-15-5-6-16(22-21-15)23-7-9-24(10-8-23)18(27)11-13-1-3-14(4-2-13)20-17(26)12-25/h1-6,25H,7-12H2,(H,20,26)

InChIKey:

WEDTXJVSLAQYOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)NC(=O)CO
ACDLabs 12.01	O=C(Cc1ccc(NC(=O)CO)cc1)N1CCN(CC1)c1ccc(Cl)nn1

Name:

N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide

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).