BioLiP

PDB

BioLiP

PDB CCD ID:

A1H8X

Number of entries in BioLiP:

Chemical formula:

C26 H28 F N3 O5 S

InChI:

InChI=1S/C26H28FN3O5S/c1-26(2,17-31)30-36(34,35)22-14-12-21(13-15-22)28-25(33)23(16-18-6-4-3-5-7-18)29-24(32)19-8-10-20(27)11-9-19/h3-15,23,30-31H,16-17H2,1-2H3,(H,28,33)(H,29,32)

InChIKey:

FEWSFPBWIPYPHW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(CO)NS(=O)(=O)c1ccc(cc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccc(cc3)F
CACTVS 3.385	CC(C)(CO)N[S](=O)(=O)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)c3ccc(F)cc3)cc1
OpenEye OEToolkits 2.0.7	CC(C)(CO)NS(=O)(=O)c1ccc(cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3ccc(cc3)F
CACTVS 3.385	CC(C)(CO)N[S](=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c3ccc(F)cc3)cc1

Name:

4-fluoranyl-~{N}-[(2~{S})-1-[[4-[(2-methyl-1-oxidanyl-propan-2-yl)sulfamoyl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]benzamide;
NK036 USP30 inhibitor

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).