BioLiP

PDB

BioLiP

PDB CCD ID:

UCI

Number of entries in BioLiP:

Chemical formula:

C21 H23 F3 N2 O4 S

InChI:

InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1

InChIKey:

BGPUEQUEKKTRNM-IAGOWNOFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)N1C[CH](C[CH](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
CACTVS 3.385	CC[S](=O)(=O)N1C[C@@H](C[C@H](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)N1C[C@@H](C[C@H](C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)N1CC(CC(C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3
ACDLabs 12.01	O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1

Name:

(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form)

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).