Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M9U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C15H15ClN4O2/c16-9-1-4-13-12(7-9)11(5-6-22-13)14(21)18-15-19-17-8-20(15)10-2-3-10/h1,4,7-8,10-11H,2-3,5-6H2,(H,18,19,21)/t11-/m0/s1
2 InChIKey InChI 1.06 MMSFMHOFPDOWCH-NSHDSACASA-N
3 SMILES ACDLabs 12.01 Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1C1CC1
4 SMILES CACTVS 3.385 Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1
5 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4
6 Canonical SMILES CACTVS 3.385 Clc1ccc2OCC[C@H](C(=O)Nc3nncn3C4CC4)c2c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)[C@H](CCO2)C(=O)Nc3nncn3C4CC4