BioLiP

PDB

BioLiP

PDB CCD ID:

THE

Number of entries in BioLiP:

Chemical formula:

C4 H7 O5

InChI:

InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1

InChIKey:

JPIJQSOTBSSVTP-GBXIJSLDSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(C(C(C(=O)[O-])O)O)O
CACTVS 3.341	OC[C@@H](O)[C@H](O)C([O-])=O
OpenEye OEToolkits 1.5.0	C([C@H]([C@@H](C(=O)[O-])O)O)O
CACTVS 3.341	OC[CH](O)[CH](O)C([O-])=O
ACDLabs 10.04	[O-]C(=O)C(O)C(O)CO

Name:

THREONATE ION

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).