BioLiP

PDB

BioLiP

PDB CCD ID:

SWJ

Number of entries in BioLiP:

Chemical formula:

C8 H12 N2 O2

InChI:

InChI=1S/C8H12N2O2/c1-3-4-7(6(2)11)10-8(12)5-9/h1,7H,4-5,9H2,2H3,(H,10,12)/t7-/m0/s1

InChIKey:

YHGRTOPUPRQLPX-ZETCQYMHSA-N

SMILES:

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

Name:

2-azanyl-~{N}-[(3~{S})-2-oxidanylidenehex-5-yn-3-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).