BioLiP

PDB

BioLiP

PDB CCD ID:

QJ1

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O2 S2

InChI:

InChI=1S/C11H15NO2S2/c1-14-11(13)12-5-4-10(16-8-6-12)9-3-2-7-15-9/h2-3,7,10H,4-6,8H2,1H3/t10-/m0/s1

InChIKey:

GTUMUZDXWXZZSA-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)N1CCC(SCC1)c2cccs2
ACDLabs 12.01	c1(sccc1)C2CCN(C(OC)=O)CCS2
OpenEye OEToolkits 2.0.7	COC(=O)N1CC[C@H](SCC1)c2cccs2
CACTVS 3.385	COC(=O)N1CCS[CH](CC1)c2sccc2
CACTVS 3.385	COC(=O)N1CCS[C@@H](CC1)c2sccc2

Name:

methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate

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).