Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3KJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H16N4O3/c1-11(14)7(9)10-4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/t5-/m0/s1
2 InChIKey InChI 1.03 BNNZGZKJTQTHNK-YFKPBYRVSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)CCCNC(=[N@H])N(O)C
4 SMILES CACTVS 3.370 CN(O)C(=N)NCCC[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CN(C(=N)NCCCC(C(=O)O)N)O
6 Canonical SMILES CACTVS 3.370 CN(O)C(=N)NCCC[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)O