BioLiP

PDB

BioLiP

PDB CCD ID:

HQX

Number of entries in BioLiP:

Chemical formula:

C11 H17 Br N2 O2

InChI:

InChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1

InChIKey:

RXUWJGHXIHPACB-WPRPVWTQSA-N

SMILES:

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

Name:

(2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide

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).