BioLiP

PDB

BioLiP

PDB CCD ID:

IIV

Number of entries in BioLiP:

Chemical formula:

C9 H12 Br N3 O3

InChI:

InChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1

InChIKey:

JMTFRQZEUVQLRL-ZETCQYMHSA-N

SMILES:

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

Name:

(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide

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).