BioLiP

PDB

BioLiP

PDB CCD ID:

37N

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O5 S

InChI:

InChI=1S/C18H16N2O5S/c1-11-17(12(2)25-19-11)13-8-14(18(21)22)10-15(9-13)20-26(23,24)16-6-4-3-5-7-16/h3-10,20H,1-2H3,(H,21,22)

InChIKey:

FFWKFJNEMDSJKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O
ACDLabs 12.01	O=C(O)c2cc(cc(NS(=O)(=O)c1ccccc1)c2)c3c(onc3C)C
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2cc(cc(c2)NS(=O)(=O)c3ccccc3)C(=O)O

Name:

3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid

ZINC:

ZINC000263620410

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).