BioLiP

PDB

BioLiP

PDB CCD ID:

IYG

Number of entries in BioLiP:

Chemical formula:

C13 H14 I2 N2 O5

InChI:

InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1

InChIKey:

SXRYVFRVDCDPKH-JTQLQIEISA-N

SMILES:

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

Name:

N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE

DrugBank:

DB02598

ZINC:

ZINC000014880426

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).