BioLiP

PDB

BioLiP

PDB CCD ID:

A1AKH

Number of entries in BioLiP:

Chemical formula:

C17 H18 Br N3 O3

InChI:

InChI=1S/C17H18BrN3O3/c1-21(2)13-7-8-14(19-10-13)17(24)20-15(9-16(22)23)11-3-5-12(18)6-4-11/h3-8,10,15H,9H2,1-2H3,(H,20,24)(H,22,23)/t15-/m1/s1

InChIKey:

AIPFYHWZLYBABR-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(O)=O)c2ccc(Br)cc2
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(nc1)C(=O)NC(CC(=O)O)c2ccc(cc2)Br
CACTVS 3.385	CN(C)c1ccc(nc1)C(=O)N[CH](CC(O)=O)c2ccc(Br)cc2
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(=O)O)c2ccc(cc2)Br
ACDLabs 12.01	O=C(NC(CC(=O)O)c1ccc(Br)cc1)c1ccc(cn1)N(C)C

Name:

(3R)-3-(4-bromophenyl)-3-{[5-(dimethylamino)pyridine-2-carbonyl]amino}propanoic acid

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).