Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4KE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1
2 InChIKey InChI 1.03 GVECSFFLZYNEBO-ADMZAUMBSA-N
3 SMILES ACDLabs 12.01 O=C(O)C2=CC(O)C(O)C(OC(=O)\C=C\c1ccc(O)cc1)C2
4 SMILES CACTVS 3.370 O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)O
6 Canonical SMILES CACTVS 3.370 O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H]1O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1/C=C/C(=O)O[C@@H]2CC(=C[C@H]([C@@H]2O)O)C(=O)O)O