BioLiP

PDB

BioLiP

PDB CCD ID:

QT2

Number of entries in BioLiP:

Chemical formula:

C10 H17 N O4 S2

InChI:

InChI=1S/C10H17NO4S2/c1-4-15-8(14)10(5-16)11-6(7(12)13)9(2,3)17-10/h6,11,16H,4-5H2,1-3H3,(H,12,13)/t6-,10-/m1/s1

InChIKey:

PUOMKKVEJFJZFE-LHLIQPBNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)[C@@]1(N[C@@H](C(S1)(C)C)C(=O)O)CS
OpenEye OEToolkits 2.0.7	CCOC(=O)C1(NC(C(S1)(C)C)C(=O)O)CS
CACTVS 3.385	CCOC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1
CACTVS 3.385	CCOC(=O)[C@]1(CS)N[C@H](C(O)=O)C(C)(C)S1

Name:

(2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid

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).