Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M0G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C16H17ClN2O2/c1-3-16(21,12-5-4-6-13(17)9-12)15(20)19-14-10-18-8-7-11(14)2/h4-10,21H,3H2,1-2H3,(H,19,20)/t16-/m0/s1
2 InChIKey InChI 1.06 NJXUEBRIEJJDBY-INIZCTEOSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)C(O)(CC)c1cccc(Cl)c1
4 SMILES CACTVS 3.385 CC[C](O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2
5 SMILES OpenEye OEToolkits 2.0.7 CCC(c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O
6 Canonical SMILES CACTVS 3.385 CC[C@@](O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O