Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1F5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h12,16-17,19,21-22,24-29,34-36H,8-11,13-15H2,1-7H3/b20-12+/t17-,19+,21+,22-,24-,25-,26-,27-,28-,29+,30-,31+,32+,33-/m1/s1
2 InChIKey InChI 1.03 SMQRKTIIIYTOTN-XWJJHAMOSA-N
3 SMILES ACDLabs 12.01 O4C(C5OC6C(O)C(OC3C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC(C46O5)COC)(C7OC7)C
4 SMILES CACTVS 3.370 COC[CH]1O[CH](O[CH]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O[C]15O[C]6(C)[CH]7CO7
5 SMILES OpenEye OEToolkits 1.7.6 CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)C7CO7)O)C(C)C)C)(COC)O
6 Canonical SMILES CACTVS 3.370 COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]\3CC[C@](O)(COC)C\3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[C@@H]7CO7
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C@H](O4)COC)O[C@H](O5)[C@](O6)(C)[C@@H]7CO7)O)C(C)C)C)(COC)O