Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : J9P    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1
2 InChIKey InChI 1.03 CNWGPXZGIIOYDL-AGRNYGATSA-N
3 SMILES ACDLabs 12.01 CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O
4 SMILES CACTVS 3.385 CCCC[C](C)(O)CC=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O
5 SMILES OpenEye OEToolkits 2.0.6 CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
6 Canonical SMILES CACTVS 3.385 CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O