Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LOB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m1/s1
2 InChIKey InChI 1.03 MXYUKLILVYORSK-QHAWAJNXSA-N
3 SMILES ACDLabs 10.04 O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
4 SMILES CACTVS 3.341 CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3
5 SMILES OpenEye OEToolkits 1.5.0 CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O
6 Canonical SMILES CACTVS 3.341 CN1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@@H](O)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@]1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@H](c3ccccc3)O