BioLiP

PDB

BioLiP

PDB CCD ID:

EEZ

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl N2 O4 S

InChI:

InChI=1S/C23H23ClN2O4S/c1-3-31(28,29)20-11-9-17(10-12-20)13-22(27)26-19-14-21(24)23(25-15-19)30-16(2)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3,(H,26,27)/t16-/m0/s1

InChIKey:

VMHNMQCWPLURSW-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[CH](C)c3ccccc3)c(Cl)c2)cc1
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(c(nc2)O[C@@H](C)c3ccccc3)Cl
CACTVS 3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(c(nc2)OC(C)c3ccccc3)Cl

Name:

~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide

ChEMBL:

CHEMBL4175305

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).