Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IU5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
2 InChIKey InChI 1.03 RUDATBOHQWOJDD-DNMBCGTGSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
4 SMILES CACTVS 3.341 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
5 SMILES OpenEye OEToolkits 1.5.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
6 Canonical SMILES CACTVS 3.341 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C