Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1H72    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-18(2)23(28)16-24(29)25(20)30/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11+/t17-,21-,22+,23+,24+,25-,27-/m1/s1
2 InChIKey InChI 1.06 PYBFQKUAPVFDQB-ABENJQMPSA-N
3 SMILES CACTVS 3.385 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C
4 SMILES OpenEye OEToolkits 2.0.7 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3=C)O)O)O)C
5 Canonical SMILES CACTVS 3.385 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3[C@@H](O)[C@@H](O)C[C@H](O)C/3=C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C@H]([C@H](C[C@@H](C3=C)O)O)O)C