BioLiP

PDB

BioLiP

PDB CCD ID:

I7G

Number of entries in BioLiP:

Chemical formula:

C12 H21 N O2 S

InChI:

InChI=1S/C12H21NO2S/c1-3-4-5-6-7-8-12(15)16-10-9-13-11(2)14/h7-8H,3-6,9-10H2,1-2H3,(H,13,14)/b8-7+

InChIKey:

MHEVUMKRTBGSJW-BQYQJAHWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCC\C=C\C(=O)SCCNC(C)=O
OpenEye OEToolkits 2.0.7	CCCCC/C=C/C(=O)SCCNC(=O)C
OpenEye OEToolkits 2.0.7	CCCCCC=CC(=O)SCCNC(=O)C
CACTVS 3.385	CCCCCC=CC(=O)SCCNC(C)=O

Name:

~{S}-(2-acetamidoethyl) (~{E})-oct-2-enethioate;
S-2-acetamidoethyl (e)-oct-2-enethioate

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).