BioLiP

PDB

BioLiP

PDB CCD ID:

A1JPY

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O4 S2

InChI:

InChI=1S/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12+/m0/s1

InChIKey:

BSHDUMDXSRLRBI-JOYOIKCWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@@H]1CS[C@@H](N1C(=O)CCS)c2ccccc2O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)[C@@H]2N([C@@H](CS2)C(=O)O)C(=O)CCS)O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C2N(C(CS2)C(=O)O)C(=O)CCS)O
CACTVS 3.385	OC(=O)[CH]1CS[CH](N1C(=O)CCS)c2ccccc2O

Name:

Rentiapril;
(2~{R},4~{R})-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-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).