BioLiP

PDB

BioLiP

PDB CCD ID:

T33

Number of entries in BioLiP:

Chemical formula:

C15 H13 I2 N O4

InChI:

InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1

InChIKey:

CPCJBZABTUOGNM-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(N)Cc2ccc(Oc1cc(I)c(O)cc1)c(I)c2
OpenEye OEToolkits 1.5.0	c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(c(c2)I)O
CACTVS 3.341	N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C[C@@H](C(=O)O)N)I)Oc2ccc(c(c2)I)O
CACTVS 3.341	N[CH](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O

Name:

3,3'-DEIODO-THYROXINE

ChEMBL:

CHEMBL1236140

ZINC:

ZINC000016051523

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).