BioLiP

PDB

BioLiP

PDB CCD ID:

XE3

Number of entries in BioLiP:

Chemical formula:

C17 H19 F3 N4 O5 S

InChI:

InChI=1S/C17H19F3N4O5S/c1-11-3-4-12(17(18,19)20)9-13(11)21-16-22-14(10-29-16)15(25)23-30(26,27)24-5-2-7-28-8-6-24/h3-4,9-10H,2,5-8H2,1H3,(H,21,22)(H,23,25)

InChIKey:

AXBUEIBPZRUIGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1Nc2occ(n2)C(=O)N[S](=O)(=O)N3CCCOCC3)C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1Nc2nc(co2)C(=O)NS(=O)(=O)N3CCCOCC3)C(F)(F)F

Name:

2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{N}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide

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).