Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DH7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-16,23-24H,11-14,19-22H2,1-8H3/b29-23+,30-24+
2 InChIKey InChI 1.03 PALVLARMLPXARO-HCTXVGCHSA-N
3 SMILES ACDLabs 12.01 C(=C(\C)CC\C=C(/C)CC\C=C(/C)C)=C\C=C=C(/C)CC/C=C(\C)CC\C=C(/C)C
4 SMILES CACTVS 3.370 CC(C)=CCCC(C)=CCC[C](C)=[C]=[CH][CH]=[C]=[C](C)CCC=C(C)CCC=C(C)C
5 SMILES OpenEye OEToolkits 1.7.0 CC(=CCCC(=CCCC(=C=CC=C=C(C)CCC=C(C)CCC=C(C)C)C)C)C
6 Canonical SMILES CACTVS 3.370 CC(C)=CCCC(/C)=C/CC[C](C)=[C@@]=[CH][CH]=[C@]=[C](C)CC\C=C(/C)CCC=C(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=CCC/C(=C/CCC(=C=CC=C=C(CC/C=C(/CCC=C(C)C)\C)C)C)/C)C