Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M9B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
2 InChIKey InChI 1.03 OFHCOWSQAMBJIW-AVJTYSNKSA-N
3 SMILES CACTVS 3.385 CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
4 SMILES OpenEye OEToolkits 2.0.7 CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
5 Canonical SMILES CACTVS 3.385 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C