Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QI9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
2 InChIKey InChI 1.03 LOUPRKONTZGTKE-WZBLMQSHSA-N
3 SMILES ACDLabs 12.01 O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C
4 SMILES CACTVS 3.385 COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]3C[CH]4C=C)c2c1
5 SMILES OpenEye OEToolkits 1.9.2 COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O
6 Canonical SMILES CACTVS 3.385 COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O