BioLiP

PDB

BioLiP

PDB CCD ID:

02V

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O4

InChI:

InChI=1S/C9H11NO4/c1-10-8(9(13)14)5-2-3-6(11)7(12)4-5/h2-4,8,10-12H,1H3,(H,13,14)/t8-/m0/s1

InChIKey:

PGFNASLHURMLBI-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN[CH](C(O)=O)c1ccc(O)c(O)c1
CACTVS 3.370	CN[C@H](C(O)=O)c1ccc(O)c(O)c1
ACDLabs 12.01	O=C(O)C(c1cc(O)c(O)cc1)NC
OpenEye OEToolkits 1.7.2	CNC(c1ccc(c(c1)O)O)C(=O)O
OpenEye OEToolkits 1.7.2	CN[C@@H](c1ccc(c(c1)O)O)C(=O)O

Name:

(2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid

ZINC:

ZINC000098207751

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).