BioLiP

PDB

BioLiP

PDB CCD ID:

A1D7B

Number of entries in BioLiP:

Chemical formula:

C14 H26 Cl N O2 S

InChI:

InChI=1S/C14H26ClNO2S/c1-3-4-7-13(15)8-5-6-9-14(18)19-11-10-16-12(2)17/h13H,3-11H2,1-2H3,(H,16,17)/t13-/m0/s1

InChIKey:

RVXSYHFIMKPVIW-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[C@H](Cl)CCCCC(=O)SCCNC(C)=O
OpenEye OEToolkits 2.0.7	CCCCC(CCCCC(=O)SCCNC(=O)C)Cl
CACTVS 3.385	CCCC[CH](Cl)CCCCC(=O)SCCNC(C)=O
OpenEye OEToolkits 2.0.7	CCCC[C@@H](CCCCC(=O)SCCNC(=O)C)Cl

Name:

~{S}-(2-acetamidoethyl) (6~{S})-6-chloranyldecanethioate

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).