Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0M2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1
2 InChIKey InChI 1.03 KUHCFTHIRUPZQC-CYBMUJFWSA-N
3 SMILES ACDLabs 12.01 OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4
4 SMILES CACTVS 3.370 C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
5 SMILES OpenEye OEToolkits 1.7.6 CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O
6 Canonical SMILES CACTVS 3.370 C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O