BioLiP

PDB

BioLiP

PDB CCD ID:

Z9G

Number of entries in BioLiP:

Chemical formula:

C14 H17 Br N2 O4

InChI:

InChI=1S/C14H17BrN2O4/c15-10-6-4-9(5-7-10)2-1-3-13(19)17-11(14(20)21)8-12(16)18/h4-7,11H,1-3,8H2,(H2,16,18)(H,17,19)(H,20,21)/t11-/m1/s1

InChIKey:

VRZHKETUQBKIPG-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)C[CH](NC(=O)CCCc1ccc(Br)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCCC(=O)N[C@H](CC(=O)N)C(=O)O)Br
ACDLabs 12.01	Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)O)cc1
CACTVS 3.385	NC(=O)C[C@@H](NC(=O)CCCc1ccc(Br)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCCC(=O)NC(CC(=O)N)C(=O)O)Br

Name:

N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine

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).