Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QUE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
2 InChIKey InChI 1.03 REFJWTPEDVJJIY-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
4 SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
6 Canonical SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O