BioLiP

PDB

BioLiP

PDB CCD ID:

SUB

Number of entries in BioLiP:

Chemical formula:

C23 H28 N2 O5 S2

InChI:

InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1

InChIKey:

NDDSSAGSYFVBTG-SFTDATJTSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCOC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CSCCN2[S](=O)(=O)c3ccc(C)cc3
CACTVS 3.341	CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CSCCN2[S](=O)(=O)c3ccc(C)cc3
OpenEye OEToolkits 1.5.0	CCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]2CSCC[N@]2S(=O)(=O)c3ccc(cc3)C
ACDLabs 10.04	O=S(=O)(N2C(C(=O)NC(C(=O)OCC)Cc1ccccc1)CSCC2)c3ccc(cc3)C
OpenEye OEToolkits 1.5.0	CCOC(=O)C(Cc1ccccc1)NC(=O)C2CSCCN2S(=O)(=O)c3ccc(cc3)C

Name:

3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER;
(3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-PHENYLALANINE ETHYL ESTER

DrugBank:

DB01712

ZINC:

ZINC000012501024

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).