BioLiP

PDB

BioLiP

PDB CCD ID:

5ZZ

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O4 S

InChI:

InChI=1S/C8H13NO4S/c1-7(2)4(5(10)11)9-8(3,14-7)6(12)13/h4,9H,1-3H3,(H,10,11)(H,12,13)/t4-,8-/m1/s1

InChIKey:

VYZKCSMVPAWSBH-SPGJFGJESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC1(C(NC(S1)(C)C(=O)O)C(=O)O)C
OpenEye OEToolkits 2.0.4	C[C@]1(N[C@@H](C(S1)(C)C)C(=O)O)C(=O)O
CACTVS 3.385	CC1(C)S[C](C)(N[CH]1C(O)=O)C(O)=O
CACTVS 3.385	CC1(C)S[C@@](C)(N[C@@H]1C(O)=O)C(O)=O

Name:

(2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic 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).