BioLiP

PDB

BioLiP

PDB CCD ID:

TPQ

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O5

InChI:

InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1

InChIKey:

AGMJSPIGDFKRRO-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1=C(C(=O)C=C(C1=O)O)C[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](CC1=CC(=O)C(=CC1=O)O)C(O)=O
CACTVS 3.341	N[C@@H](CC1=CC(=O)C(=CC1=O)O)C(O)=O
OpenEye OEToolkits 1.5.0	C1=C(C(=O)C=C(C1=O)O)CC(C(=O)O)N
ACDLabs 10.04	O=C1C(=CC(=O)C(O)=C1)CC(C(=O)O)N

Name:

5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE;
5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE;
2,4,5-TRIHYDROXYPHENYLALANINE QUINONE;
TOPA QUINONE

DrugBank:

DB04334

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).