Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CJ8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H20N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h7-8,13-14H,3-6H2,1-2H3,(H,11,15)(H,12,16)/t7-,8-/m1/s1
2 InChIKey InChI 1.03 GCNAACQQQUCOMO-HTQZYQBOSA-N
3 SMILES CACTVS 3.385 CCCNC(=O)[CH](O)[CH](O)C(=O)NCCC
4 SMILES OpenEye OEToolkits 2.0.6 CCCNC(=O)C(C(C(=O)NCCC)O)O
5 Canonical SMILES CACTVS 3.385 CCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCC
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCNC(=O)[C@@H]([C@H](C(=O)NCCC)O)O