Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DL7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18-,19+,22-,23+,24+,26+,27-/m1/s1
2 InChIKey InChI 1.03 SQTAVUCHOVVOFD-QAIVWSEESA-N
3 SMILES ACDLabs 10.04 O=C(O)C(C)CCCC(C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C
4 SMILES CACTVS 3.341 C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2C3=CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
5 SMILES OpenEye OEToolkits 1.5.0 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C
6 Canonical SMILES CACTVS 3.341 C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C