BioLiP

PDB

BioLiP

PDB CCD ID:

HNU

Number of entries in BioLiP:

Chemical formula:

C10 H17 N3 O3

InChI:

InChI=1S/C10H17N3O3/c1-3-6-12-10(16)8(13-7(2)14)4-5-9(11)15/h3,8H,1,4-6H2,2H3,(H2,11,15)(H,12,16)(H,13,14)/t8-/m0/s1

InChIKey:

HRGCJYNJCSFORH-QMMMGPOBSA-N

SMILES:

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

Name:

(2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide

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).