BioLiP

PDB

BioLiP

PDB CCD ID:

IYT

Number of entries in BioLiP:

Chemical formula:

C15 H18 I2 N2 O6

InChI:

InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1

InChIKey:

TWMKRGDZEJLDDH-LKXWSVAYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C(C(=O)O)NC(=O)C(Cc1cc(c(c(c1)I)O)I)NC(=O)C)O
CACTVS 3.341	C[CH](O)[CH](NC(=O)[CH](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C[C@H]([C@H](C(=O)O)NC(=O)[C@H](Cc1cc(c(c(c1)I)O)I)NC(=O)C)O
CACTVS 3.341	C[C@@H](O)[C@@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O
ACDLabs 10.04	Ic1cc(cc(I)c1O)CC(C(=O)NC(C(=O)O)C(O)C)NC(=O)C

Name:

N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE;
THREONINE DERIVATIVE

DrugBank:

DB04150

ZINC:

ZINC000038377676

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).