BioLiP

PDB

BioLiP

PDB CCD ID:

IJ3

Number of entries in BioLiP:

Chemical formula:

C10 H19 Br N2 O2

InChI:

InChI=1S/C10H19BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1

InChIKey:

IEVYCEWEWALKSB-VIFPVBQESA-N

SMILES:

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

Name:

(2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide

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).