BioLiP

PDB

BioLiP

PDB CCD ID:

A9N

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O3 S

InChI:

InChI=1S/C15H16N2O3S/c1-9-4-5-12(15-10(2)16-20-11(15)3)8-14(9)21(18,19)17-13-6-7-13/h4-8,13,17H,1-3H3

InChIKey:

JZWYJVCNMUUCMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C
ACDLabs 12.01	O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3
CACTVS 3.385	Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3

Name:

N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE

ZINC:

ZINC000095921146

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).