BioLiP

PDB

BioLiP

PDB CCD ID:

PXH

Number of entries in BioLiP:

Chemical formula:

C15 H21 N O4 S2

InChI:

InChI=1S/C15H21NO4S2/c1-15(2)12(14(19)20)16-13(22-15)10(8-17)11(18)6-5-9-4-3-7-21-9/h3-4,7-8,10-13,16,18H,5-6H2,1-2H3,(H,19,20)/t10-,11-,12+,13-/m1/s1

InChIKey:

RTEPAFLPRWPVOF-FVCCEPFGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1([C@@H](N[C@H](S1)[C@H](C=O)[C@@H](CCc2cccs2)O)C(=O)O)C
CACTVS 3.385	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](C=O)[C@H](O)CCc2sccc2
CACTVS 3.385	CC1(C)S[CH](N[CH]1C(O)=O)[CH](C=O)[CH](O)CCc2sccc2
OpenEye OEToolkits 2.0.6	CC1(C(NC(S1)C(C=O)C(CCc2cccs2)O)C(=O)O)C

Name:

(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-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).