Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 15M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1
2 InChIKey InChI 1.03 AQOKCDNYWBIDND-FTOWTWDKSA-N
3 SMILES ACDLabs 10.04 O=C(NCC)CCC/C=C\CC2C(/C=C/C(O)CCc1ccccc1)C(O)CC2O
4 SMILES CACTVS 3.341 CCNC(=O)CCCC=CC[CH]1[CH](O)C[CH](O)[CH]1C=C[CH](O)CCc2ccccc2
5 SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCc2ccccc2)O)O)O
6 Canonical SMILES CACTVS 3.341 CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc2ccccc2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)CCC\C=C/C[C@H]1[C@H](C[C@H]([C@@H]1\C=C\[C@H](CCc2ccccc2)O)O)O