Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A8L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3
2 InChIKey InChI 1.03 ORYIJHQLVLSPRM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
4 SMILES CACTVS 3.385 Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O
6 Canonical SMILES CACTVS 3.385 Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O