BioLiP

PDB

BioLiP

PDB CCD ID:

T9M

Number of entries in BioLiP:

Chemical formula:

C9 H16 N2 O3

InChI:

InChI=1S/C9H16N2O3/c1-4-5-10-9(14)8(6(2)12)11-7(3)13/h4,6,8,12H,1,5H2,2-3H3,(H,10,14)(H,11,13)/t6-,8+/m0/s1

InChIKey:

STYVOOMPCLDYII-POYBYMJQSA-N

SMILES:

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

Name:

N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide

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).