BioLiP

PDB

BioLiP

PDB CCD ID:

EHV

Number of entries in BioLiP:

Chemical formula:

C11 H11 Br O4

InChI:

InChI=1S/C11H11BrO4/c1-6-3-2-4-7(12)10(6)8(13)5-9(14)11(15)16/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-/m0/s1

InChIKey:

IVYZFNJLGIAMIT-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(Br)c1C(=O)C[CH](O)C(O)=O
ACDLabs 12.01	Cc1cccc(c1C(CC(C(O)=O)O)=O)Br
CACTVS 3.385	Cc1cccc(Br)c1C(=O)C[C@H](O)C(O)=O
OpenEye OEToolkits 2.0.6	Cc1cccc(c1C(=O)CC(C(=O)O)O)Br
OpenEye OEToolkits 2.0.6	Cc1cccc(c1C(=O)C[C@@H](C(=O)O)O)Br

Name:

(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic 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).