Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0LR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H23NO/c1-2-7-19(8-3-1)21-12-13-23-15-22(21)24-16-17-10-11-18-6-4-5-9-20(18)14-17/h1-11,14,21-23H,12-13,15-16H2/t21-,22+/m1/s1
2 InChIKey InChI 1.03 CLTKEDPZPCYCIO-YADHBBJMSA-N
3 SMILES ACDLabs 12.01 O(Cc2cc1ccccc1cc2)C4C(c3ccccc3)CCNC4
4 SMILES CACTVS 3.370 C1C[CH]([CH](CN1)OCc2ccc3ccccc3c2)c4ccccc4
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2CCNCC2OCc3ccc4ccccc4c3
6 Canonical SMILES CACTVS 3.370 C1C[C@@H]([C@H](CN1)OCc2ccc3ccccc3c2)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@H]2CCNC[C@@H]2OCc3ccc4ccccc4c3