BioLiP

PDB

BioLiP

PDB CCD ID:

FXU

Number of entries in BioLiP:

Chemical formula:

C12 H15 F3 N2 O4 S

InChI:

InChI=1S/C12H15F3N2O4S/c1-22(19,20)6-5-10(16)11(18)17-8-3-2-4-9(7-8)21-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1

InChIKey:

SJCAGVRRCBPLMJ-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)CC[CH](N)C(=O)Nc1cccc(OC(F)(F)F)c1
CACTVS 3.385	C[S](=O)(=O)CC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)CCC(C(=O)Nc1cccc(c1)OC(F)(F)F)N
OpenEye OEToolkits 2.0.7	CS(=O)(=O)CC[C@H](C(=O)Nc1cccc(c1)OC(F)(F)F)N

Name:

(2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide

ChEMBL:

CHEMBL4744809

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).