BioLiP

PDB

BioLiP

PDB CCD ID:

EFL

Number of entries in BioLiP:

Chemical formula:

C17 H17 Br N2 O5 S

InChI:

InChI=1S/C17H17BrN2O5S/c1-17(2)16(21)19-12-6-5-11(9-14(12)25-17)20-26(22,23)15-8-10(18)4-7-13(15)24-3/h4-9,20H,1-3H3,(H,19,21)

InChIKey:

DZFJGVOWLQYSOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)C
ACDLabs 12.01	COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3)(=O)=O
CACTVS 3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2

Name:

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

ChEMBL:

CHEMBL4288985

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).