BioLiP

PDB

BioLiP

PDB CCD ID:

Z9A

Number of entries in BioLiP:

Chemical formula:

C18 H24 Br N3 O5

InChI:

InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1

InChIKey:

UMJYMQGCXBKOHD-SMDDNHRTSA-N

SMILES:

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

Name:

methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate

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).