BioLiP

PDB

BioLiP

PDB CCD ID:

Q4R

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O3 S

InChI:

InChI=1S/C18H18N4O3S/c1-13-8-10-19-11-15(13)21-17(23)12-22(2)26(24,25)16-7-3-5-14-6-4-9-20-18(14)16/h3-11H,12H2,1-2H3,(H,21,23)

InChIKey:

SLABCQCJIBADKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c2cccc3c2nccc3
ACDLabs 12.01	O=C(Nc1cnccc1C)CN(C)S(=O)(=O)c1cccc2cccnc21
CACTVS 3.385	CN(CC(=O)Nc1cnccc1C)[S](=O)(=O)c2cccc3cccnc23

Name:

N~2~-methyl-N-(4-methylpyridin-3-yl)-N~2~-(quinoline-8-sulfonyl)glycinamide

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).