BioLiP

PDB

BioLiP

PDB CCD ID:

A1ATU

Number of entries in BioLiP:

Chemical formula:

C16 H20 N4 O3 S

InChI:

InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)

InChIKey:

NGBFQHCMQULJNZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C
ACDLabs 12.01	O=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cc(C)ccc1

Name:

4-(3-methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide

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).