BioLiP

PDB

BioLiP

PDB CCD ID:

2L7

Number of entries in BioLiP:

Chemical formula:

C13 H17 Br N2 O3

InChI:

InChI=1S/C13H17BrN2O3/c1-13(2,14)12(19)16-9-5-3-8(4-6-9)7-10(15)11(17)18/h3-6,10H,7,15H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1

InChIKey:

ZKDRICVKKZOGNC-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1ccc(cc1)CC(C(=O)O)N)C(Br)(C)C
OpenEye OEToolkits 1.9.2	CC(C)(C(=O)Nc1ccc(cc1)C[C@@H](C(=O)O)N)Br
CACTVS 3.385	CC(C)(Br)C(=O)Nc1ccc(C[C@H](N)C(O)=O)cc1
OpenEye OEToolkits 1.9.2	CC(C)(C(=O)Nc1ccc(cc1)CC(C(=O)O)N)Br
CACTVS 3.385	CC(C)(Br)C(=O)Nc1ccc(C[CH](N)C(O)=O)cc1

Name:

4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine

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).