BioLiP

PDB

BioLiP

PDB CCD ID:

LT9

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N2 O2

InChI:

InChI=1S/C17H15ClN2O2/c1-11-5-6-19-10-15(11)20-16(22)17(8-14(21)9-17)12-3-2-4-13(18)7-12/h2-7,10H,8-9H2,1H3,(H,20,22)

InChIKey:

NYGOHBKHNOCJCL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cnccc1C)C1(CC(=O)C1)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C2(CC(=O)C2)c3cccc(c3)Cl
CACTVS 3.385	Cc1ccncc1NC(=O)C2(CC(=O)C2)c3cccc(Cl)c3

Name:

1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)-3-oxocyclobutane-1-carboxamide

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).