BioLiP

PDB

BioLiP

PDB CCD ID:

A1INA

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O2

InChI:

InChI=1S/C6H13NO2/c1-4(5(2)8)7-6(3)9/h4-5,8H,1-3H3,(H,7,9)/t4-,5-/m0/s1

InChIKey:

ZCGNIFXXTKDQRT-WHFBIAKZSA-N

SMILES:

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

Name:

~{N}-[(2~{S},3~{S})-3-oxidanylbutan-2-yl]ethanamide

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).