BioLiP

PDB

BioLiP

PDB CCD ID:

25V

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O2

InChI:

InChI=1S/C18H16N2O2/c1-12-10-17(16-8-3-4-9-18(16)20(12)22)14-6-5-7-15(11-14)19-13(2)21/h3-11H,1-2H3,(H,19,21)

InChIKey:

YSGOTUAMXVUKOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(c2ccccc2[n+]1[O-])c3cccc(c3)NC(=O)C
ACDLabs 12.01	O=C(Nc3cccc(c2c1c(cccc1)[n+]([O-])c(c2)C)c3)C
CACTVS 3.385	CC(=O)Nc1cccc(c1)c2cc(C)[n+]([O-])c3ccccc23

Name:

N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide

ChEMBL:

CHEMBL2436009

ZINC:

ZINC000095921075

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).