Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 65W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H18O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,1-2H3,(H,21,22)
2 InChIKey InChI 1.03 JTWKEZBNKHBDAW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(C(C)(C)Oc1ccc(cc1)c3c2ccccc2ccc3)O
4 SMILES CACTVS 3.385 CC(C)(Oc1ccc(cc1)c2cccc3ccccc23)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.4 CC(C)(C(=O)O)Oc1ccc(cc1)c2cccc3c2cccc3
6 Canonical SMILES CACTVS 3.385 CC(C)(Oc1ccc(cc1)c2cccc3ccccc23)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)(C(=O)O)Oc1ccc(cc1)c2cccc3c2cccc3