Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : L4H    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-19(22(25)26)14-20(23)21(18)24/h7,9,11,13-14,23-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b16-9+,17-11+
2 InChIKey InChI 1.03 VWHKYMBCXCSQEZ-BTMZFSHUSA-N
3 SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCCC(C)=CCc1cc(cc(O)c1O)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 CC(=CCCC(=CCCC(=CCc1cc(cc(c1O)O)C(=O)O)C)C)C
5 Canonical SMILES CACTVS 3.385 CC(C)=CCC\C(C)=C\CCC(/C)=C/Cc1cc(cc(O)c1O)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=CCC/C(=C/CC/C(=C/Cc1cc(cc(c1O)O)C(=O)O)/C)/C)C