BioLiP

PDB

BioLiP

PDB CCD ID:

EFN

Number of entries in BioLiP:

Chemical formula:

C17 H17 Br N2 O6 S

InChI:

InChI=1S/C17H17BrN2O6S/c1-17(2)16(22)19-11-7-12(21)10(8-14(11)26-17)20-27(23,24)15-6-9(18)4-5-13(15)25-3/h4-8,20-21H,1-3H3,(H,19,22)

InChIKey:

IYRFDVHTCZXWCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O
OpenEye OEToolkits 2.0.6	CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)C
ACDLabs 12.01	COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3O)(=O)=O

Name:

5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide

ChEMBL:

CHEMBL4287753

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).