Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C30    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C38H65NO12P2/c1-27(2)14-9-15-28(3)16-10-17-29(4)18-11-19-30(5)20-12-21-31(6)22-13-23-32(7)24-25-48-52(44,45)51-53(46,47)50-38-35(39-33(8)41)37(43)36(42)34(26-40)49-38/h14,16,18,20,22,24,34-38,40,42-43H,9-13,15,17,19,21,23,25-26H2,1-8H3,(H,39,41)(H,44,45)(H,46,47)/b28-16+,29-18+,30-20+,31-22-,32-24-/t34-,35-,36-,37-,38-/m1/s1
2 InChIKey InChI 1.03 DOEXPFXURIPLFY-QTFKUDQZSA-N
3 SMILES ACDLabs 12.01 C\C(=C\CC/C(C)=C/CCC(C)=[C@H]CC/C(C)=C/CCC(=[C@H]CC\C(=C/COP(O)(=O)OP(=O)(O)OC1C(C(C(C(CO)O1)O)O)NC(C)=O)C)C)C
4 SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
5 SMILES OpenEye OEToolkits 2.0.6 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C)C)C)C
6 Canonical SMILES CACTVS 3.385 CC(C)=CCC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)C