BioLiP

PDB

BioLiP

PDB CCD ID:

EY8

Number of entries in BioLiP:

Chemical formula:

C18 H16 F N3 O6 S

InChI:

InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1

InChIKey:

FDWPXNLUFQNWMH-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(cc1C(=O)N3c4ccc(cc4OCC3CS(=O)(=O)N)F)NC(=O)CO2
CACTVS 3.385	N[S](=O)(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
CACTVS 3.385	N[S](=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 2.0.6	c1cc2c(cc1C(=O)N3c4ccc(cc4OC[C@@H]3CS(=O)(=O)N)F)NC(=O)CO2

Name:

[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide

ChEMBL:

CHEMBL4532472

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).