Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T24    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
2 InChIKey InChI 1.03 KLLGGGQNRTVBSU-FQSPHKRJSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCCCCCC/C=C\C=C\C(O)C\C=C/CC
4 SMILES CACTVS 3.341 CCC=CC[CH](O)C=CC=CCCCCCCCC(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCC=CCC(C=CC=CCCCCCCCC(=O)O)O
6 Canonical SMILES CACTVS 3.341 CC\C=C/C[C@H](O)/C=C/C=C\CCCCCCCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC\C=C/C[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O