Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1BW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-7(5-13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7+,9+,10+/m0/s1
2 InChIKey InChI 1.03 VBNOVDONOYTBSV-MVHNUAHISA-N
3 SMILES ACDLabs 12.01 O=C(NC1C(O)C(O)C(NC1)CO)CCC
4 SMILES CACTVS 3.370 CCCC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.7.6 CCCC(=O)NC1CNC(C(C1O)O)CO
6 Canonical SMILES CACTVS 3.370 CCCC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCC(=O)N[C@H]1CN[C@@H]([C@H]([C@@H]1O)O)CO