BioLiP

PDB

BioLiP

PDB CCD ID:

U4I

Number of entries in BioLiP:

Chemical formula:

C19 H21 F2 N3 O4 S

InChI:

InChI=1S/C19H21F2N3O4S/c1-12-7-14(19(20)21)9-17(8-12)29(27,28)24(3)11-18(26)23-16-6-4-5-15(10-16)22-13(2)25/h4-10,19H,11H2,1-3H3,(H,22,25)(H,23,26)

InChIKey:

MYNNHYIXRANCAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CC(=O)Nc1cccc(NC(C)=O)c1)[S](=O)(=O)c2cc(C)cc(c2)C(F)F
ACDLabs 12.01	O=S(=O)(N(C)CC(=O)Nc1cccc(NC(C)=O)c1)c1cc(C)cc(c1)C(F)F
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)S(=O)(=O)N(C)CC(=O)Nc2cccc(c2)NC(=O)C)C(F)F

Name:

N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide

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).