BioLiP

PDB

BioLiP

PDB CCD ID:

P28

Number of entries in BioLiP:

Chemical formula:

C17 H15 N3 O9

InChI:

InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1

InChIKey:

VZSQTOXQXPKQJX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)NC(Cc1ccc(cc1)Oc2cc(c(c(c2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
CACTVS 3.341	CC(=O)N[C@@H](Cc1ccc(Oc2cc(c(O)c(c2)[N+]([O-])=O)[N+]([O-])=O)cc1)C(O)=O
CACTVS 3.341	CC(=O)N[CH](Cc1ccc(Oc2cc(c(O)c(c2)[N+]([O-])=O)[N+]([O-])=O)cc1)C(O)=O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H](Cc1ccc(cc1)Oc2cc(c(c(c2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
ACDLabs 10.04	O=[N+]([O-])c2cc(Oc1ccc(cc1)CC(C(=O)O)NC(=O)C)cc([N+]([O-])=O)c2O

Name:

3',5'-DINITRO-N-ACETYL-L-THYRONINE

DrugBank:

DB03239

ZINC:

ZINC000002043134

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).