Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0W3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,25-33,36-37,39,42,45,48H,12,14-24H2,1-10H3,(H,46,47)/b13-11-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1
2 InChIKey InChI 1.03 OQWWWMDCZGMEFT-PUAVNTAHSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCC(C)CC(C)CC(C(=O)CC(=O)C(C)CC(C)C/C=C\C(C)C(O)C(C)C(O)CC2OC(C1OC(CC1)(C(O)C)C)(C)CC2)C
4 SMILES CACTVS 3.370 C[CH](CCC(O)=O)C[CH](C)C[CH](C)C(=O)CC(=O)[CH](C)C[CH](C)CC=C[CH](C)[CH](O)[CH](C)[CH](O)C[CH]1CC[C](C)(O1)[CH]2CC[C](C)(O2)[CH](C)O
5 SMILES OpenEye OEToolkits 1.7.6 CC(CCC(=O)O)CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O
6 Canonical SMILES CACTVS 3.370 C[C@H](CCC(O)=O)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)C/C=C\[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O