Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A9H    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
2 InChIKey InChI 1.03 RSWGJHLUYNHPMX-ONCXSQPRSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1(CCCC2(C3C(=CCC12)C=C(CC3)C(C)C)C)C
4 SMILES CACTVS 3.385 CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC1
5 SMILES OpenEye OEToolkits 1.9.2 CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
6 Canonical SMILES CACTVS 3.385 CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C