BioLiP

PDB

BioLiP

PDB CCD ID:

XDT

Number of entries in BioLiP:

Chemical formula:

C5 H11 N O3

InChI:

InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m1/s1

InChIKey:

FYCWLJLGIAUCCL-QWWZWVQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC([C@H](C(=O)O)N)OC
CACTVS 3.385	CO[CH](C)[CH](N)C(O)=O
CACTVS 3.385	CO[C@H](C)[C@@H](N)C(O)=O
ACDLabs 12.01	NC(C(=O)O)C(OC)C
OpenEye OEToolkits 2.0.6	CC(C(C(=O)O)N)OC

Name:

O-methyl-D-allothreonine

ZINC:

ZINC000001700278

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).