BioLiP

PDB

BioLiP

PDB CCD ID:

JUN

Number of entries in BioLiP:

Chemical formula:

C21 H20 F6 N2 O5 S

InChI:

InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1

InChIKey:

HJJYGXDBXQAVQG-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C
CACTVS 3.385	CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F

Name:

(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide

ChEMBL:

CHEMBL4562895

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).