BioLiP

PDB

BioLiP

PDB CCD ID:

W5I

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O4

InChI:

InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1

InChIKey:

XBBDACCLCFWBSI-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[CH](N)Cc1ccc(O)c(O)c1
OpenEye OEToolkits 2.0.7	COC(=O)[C@@H](Cc1ccc(c(c1)O)O)N
CACTVS 3.385	COC(=O)[C@H](N)Cc1ccc(O)c(O)c1
OpenEye OEToolkits 2.0.7	COC(=O)C(Cc1ccc(c(c1)O)O)N

Name:

L-Dopa methyl ester;
methyl (2R)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate;
melevodopa;
levodopa methyl ester (LDME)

ZINC:

ZINC000019861874

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).