BioLiP

PDB

BioLiP

PDB CCD ID:

T9P

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O3

InChI:

InChI=1S/C9H15N3O3/c1-3-4-11-9(15)7(5-8(10)14)12-6(2)13/h3,7H,1,4-5H2,2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m0/s1

InChIKey:

SLTSADPWEPQRIY-ZETCQYMHSA-N

SMILES:

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

Name:

N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide

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).