Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3G9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H19ClN2O2/c1-14(23)15-5-7-18(8-6-15)21-9-11-22(12-10-21)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3
2 InChIKey InChI 1.03 RCHDWCNBGCYJNK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c1cccc(Cl)c1)N3CCN(c2ccc(C(=O)C)cc2)CC3
4 SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
5 SMILES OpenEye OEToolkits 1.9.2 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl
6 Canonical SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl