BioLiP

PDB

BioLiP

PDB CCD ID:

2QZ

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O3

InChI:

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

InChIKey:

CIVVRPHZRYVSCF-UHNVWZDZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](O)[C@H](N(C)C)C(O)=O
CACTVS 3.385	C[CH](O)[CH](N(C)C)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C(C(=O)O)N(C)C)O
OpenEye OEToolkits 1.7.6	C[C@H]([C@@H](C(=O)O)N(C)C)O
ACDLabs 12.01	O=C(O)C(N(C)C)C(O)C

Name:

N,N-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).