Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4HY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
2 InChIKey InChI 1.03 UOWZUVNAGUAEQC-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O
4 SMILES CACTVS 3.341 OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O
6 Canonical SMILES CACTVS 3.341 OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O