BioLiP

PDB

BioLiP

PDB CCD ID:

QVA

Number of entries in BioLiP:

Chemical formula:

C7 H11 N O7 S

InChI:

InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1

InChIKey:

OTRWRAMGLYHJPZ-HZLVTQRSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CS[CH]([CH](O)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	C(C(C(=O)O)N)SC(C(C(=O)O)O)C(=O)O
OpenEye OEToolkits 2.0.7	C([C@@H](C(=O)O)N)S[C@@H]([C@@H](C(=O)O)O)C(=O)O
CACTVS 3.385	N[C@@H](CS[C@@H]([C@H](O)C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01	NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O

Name:

(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic 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).