BioLiP

PDB

BioLiP

PDB CCD ID:

6F1

Number of entries in BioLiP:

Chemical formula:

C20 H21 F3 N2 O4 S

InChI:

InChI=1S/C20H21F3N2O4S/c1-4-24-17-8-6-15(10-18(17)29-11-19(24)26)25(12-20(21,22)23)30(27,28)16-7-5-13(2)14(3)9-16/h5-10H,4,11-12H2,1-3H3

InChIKey:

LODXRGHOWOQXTP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
ACDLabs 12.01	c1c(C)c(C)cc(c1)S(=O)(N(c3cc2OCC(N(CC)c2cc3)=O)CC(F)(F)F)=O
OpenEye OEToolkits 2.0.4	CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C

Name:

N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide

ChEMBL:

CHEMBL4850261

ZINC:

ZINC000584904737

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).