Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ESZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
2 InChIKey InChI 1.03 ICCJJRSEGGYXMX-ZXXIGWHRSA-N
3 SMILES ACDLabs 12.01 BrC4CC3C2C(c1ccc(O)cc1CC2)CCC3(C)C4O
4 SMILES CACTVS 3.385 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Br)[CH]2O
5 SMILES OpenEye OEToolkits 1.9.2 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O
6 Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)O