BioLiP

PDB

BioLiP

PDB CCD ID:

OTH

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O3

InChI:

InChI=1S/C6H13NO3/c1-4(10-3)5(7-2)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t4-,5+/m1/s1

InChIKey:

ZLRWZUVKLXZLRT-UHNVWZDZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C(C(=O)O)NC)OC
CACTVS 3.370	CN[C@@H]([C@@H](C)OC)C(O)=O
OpenEye OEToolkits 1.7.0	C[C@H]([C@@H](C(=O)O)NC)OC
ACDLabs 12.01	O=C(O)C(NC)C(OC)C
CACTVS 3.370	CN[CH]([CH](C)OC)C(O)=O

Name:

N,O-dimethyl-L-threonine

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).