BioLiP

PDB

BioLiP

PDB CCD ID:

T8E

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O2 S

InChI:

InChI=1S/C11H13NO2S/c1-7(13)9-3-5-10(6-4-9)12-11(14)8(2)15/h3-6,8,15H,1-2H3,(H,12,14)/t8-/m0/s1

InChIKey:

VSYUBCKJJRAVTH-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(=O)Nc1ccc(cc1)C(=O)C)S
CACTVS 3.385	C[C@H](S)C(=O)Nc1ccc(cc1)C(C)=O
CACTVS 3.385	C[CH](S)C(=O)Nc1ccc(cc1)C(C)=O

Name:

~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide

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).