BioLiP

PDB

BioLiP

PDB CCD ID:

O7A

Number of entries in BioLiP:

Chemical formula:

C5 H11 N O3

InChI:

InChI=1S/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4-/m0/s1

InChIKey:

CCAIIPMIAFGKSI-IMJSIDKUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(C(=O)O)NC)O
OpenEye OEToolkits 2.0.7	C[C@@H]([C@@H](C(=O)O)NC)O
CACTVS 3.385	CN[C@@H]([C@H](C)O)C(O)=O
ACDLabs 12.01	CNC(C(=O)O)C(O)C
CACTVS 3.385	CN[CH]([CH](C)O)C(O)=O

Name:

N-methyl-L-allothreonine

ZINC:

ZINC000013352720

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).