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BioLiP

PDB CCD ID: IYT
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)NC(=O)C(Cc1cc(c(c(c1)I)O)I)NC(=O)C)O
CACTVS 3.341C[CH](O)[CH](NC(=O)[CH](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H]([C@H](C(=O)O)NC(=O)[C@H](Cc1cc(c(c(c1)I)O)I)NC(=O)C)O
CACTVS 3.341C[C@@H](O)[C@@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O
ACDLabs 10.04Ic1cc(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, 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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