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BioLiP

PDB CCD ID: T33
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2ccc(Oc1cc(I)c(O)cc1)c(I)c2
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(c(c2)I)O
CACTVS 3.341N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C[C@@H](C(=O)O)N)I)Oc2ccc(c(c2)I)O
CACTVS 3.341N[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, Peter L 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).
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