BioLiP

PDB

BioLiP

PDB CCD ID:

TST

Number of entries in BioLiP:

Chemical formula:

C18 H26 N2 O5 S2

InChI:

InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1

InChIKey:

GFEHACHKMVZGNQ-HOTGVXAUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O
CACTVS 3.341	CC(C)C[CH](NC(=O)[CH]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O
CACTVS 3.341	CC(C)C[C@H](NC(=O)[C@@H]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)S(=O)(=O)N2CCSCC2C(=O)NC(CC(C)C)C(=O)O
ACDLabs 10.04	O=S(=O)(N1C(C(=O)NC(C(=O)O)CC(C)C)CSCC1)c2ccc(cc2)C

Name:

4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PENTANOIC ACID;
(3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-LEUCINE

DrugBank:

DB04012

ZINC:

ZINC000006522612

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).