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BioLiP

PDB CCD ID: IYG
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1cc(c(c(c1)I)O)I)C(=O)NCC(=O)O
CACTVS 3.341CC(=O)N[CH](Cc1cc(I)c(O)c(I)c1)C(=O)NCC(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1cc(c(c(c1)I)O)I)C(=O)NCC(=O)O
CACTVS 3.341CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)NCC(O)=O
ACDLabs 10.04Ic1cc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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