BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3J

Number of entries in BioLiP:

Chemical formula:

C15 H17 F3 N2 O3 S

InChI:

InChI=1S/C15H17F3N2O3S/c1-23-11-3-2-10(15(16,17)18)6-9(11)7-13(21)20-4-5-24-12(8-20)14(19)22/h2-3,6,12H,4-5,7-8H2,1H3,(H2,19,22)

InChIKey:

DNENLOCKKIRGNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1ccc(cc1CC(=O)N2CCSC(C2)C(=O)N)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	COc1ccc(cc1CC(=O)N2CCS[C@H](C2)C(=O)N)C(F)(F)F
CACTVS 3.385	COc1ccc(cc1CC(=O)N2CCS[C@H](C2)C(N)=O)C(F)(F)F
CACTVS 3.385	COc1ccc(cc1CC(=O)N2CCS[CH](C2)C(N)=O)C(F)(F)F
ACDLabs 14.52	O=C(Cc1cc(ccc1OC)C(F)(F)F)N1CC(SCC1)C(N)=O

Name:

(2S)-4-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}thiomorpholine-2-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).