Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0X9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H15N5O4S/c7-6(8)10-3-1-2-4(5(12)13)11-16(9,14)15/h4,11H,1-3H2,(H,12,13)(H4,7,8,10)(H2,9,14,15)/t4-/m0/s1
2 InChIKey InChI 1.03 PBEOTCYEZLQJNW-BYPYZUCNSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(NC(C(=O)O)CCCNC(=[N@H])N)N
4 SMILES CACTVS 3.370 NC(=N)NCCC[CH](N[S](N)(=O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 C(CC(C(=O)O)NS(=O)(=O)N)CNC(=N)N
6 Canonical SMILES CACTVS 3.370 NC(=N)NCCC[C@H](N[S](N)(=O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\N)/NCCC[C@@H](C(=O)O)NS(=O)(=O)N