BioLiP

PDB

BioLiP

PDB CCD ID:

N1F

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl N5 O2

InChI:

InChI=1S/C18H20ClN5O2/c1-13(25)20-15-4-2-14(3-5-15)12-18(26)24-10-8-23(9-11-24)17-7-6-16(19)21-22-17/h2-7H,8-12H2,1H3,(H,20,25)

InChIKey:

LCPRHOCWQQSJED-UHFFFAOYSA-N

SMILES:

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

Name:

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

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).