BioLiP

PDB

BioLiP

PDB CCD ID:

R7L

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O6 S

InChI:

InChI=1S/C20H20N4O6S/c1-27-14-6-4-7-15(28-2)19(14)31(25,26)23-20-18-16(29-3)10-13(11-17(18)30-22-20)12-24-9-5-8-21-24/h4-11H,12H2,1-3H3,(H,22,23)

InChIKey:

VNSQFPFWUAZOTQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1S(=O)(=O)Nc2c3c(cc(cc3OC)Cn4cccn4)on2)OC
CACTVS 3.385	COc1cc(Cn2cccn2)cc3onc(N[S](=O)(=O)c4c(OC)cccc4OC)c13
ACDLabs 12.01	COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(cc(OC)c21)Cn1cccn1

Name:

2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-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).