Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : AE2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
2 InChIKey InChI 1.03 QGXBDMJGAMFCBF-BNSUEQOYSA-N
3 SMILES ACDLabs 10.04 O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC34C
4 SMILES CACTVS 3.341 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
5 SMILES OpenEye OEToolkits 1.5.0 CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
6 Canonical SMILES CACTVS 3.341 C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O