BioLiP

PDB

BioLiP

PDB CCD ID:

IJR

Number of entries in BioLiP:

Chemical formula:

C8 H11 Br N2 O2

InChI:

InChI=1S/C8H11BrN2O2/c1-6(11-7(2)12)8(13)10-5-3-4-9/h6H,5H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1

InChIKey:

LBAQBIGJPXWVEB-LURJTMIESA-N

SMILES:

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

Name:

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

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).