Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DHT    

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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
2 InChIKey InChI 1.03 NVKAWKQGWWIWPM-ABEVXSGRSA-N
3 SMILES ACDLabs 10.04 O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C
4 SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
5 SMILES OpenEye OEToolkits 1.5.0 CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
6 Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C