Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1HB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H16N2O2/c1-9(2)7(11)4-3-6(8)5-10/h6,10H,3-5,8H2,1-2H3/t6-/m0/s1
2 InChIKey InChI 1.03 MLUJTSZAHCOXIF-LURJTMIESA-N
3 SMILES ACDLabs 12.01 O=C(N(C)C)CCC(N)CO
4 SMILES CACTVS 3.370 CN(C)C(=O)CC[CH](N)CO
5 SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)CCC(CO)N
6 Canonical SMILES CACTVS 3.370 CN(C)C(=O)CC[C@H](N)CO
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)CC[C@@H](CO)N