Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C67    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-5-3-7(14)15/h6H,1-5,10H2,(H,14,15)(H,16,17)(H3,11,12,13)/t6-/m0/s1
2 InChIKey InChI 1.03 SGNRWCNMYREATQ-LURJTMIESA-N
3 SMILES ACDLabs 12.01 NC(C(=O)O)CCCN\C(=N)NCCC(O)=O
4 SMILES CACTVS 3.385 N[CH](CCCNC(=N)NCCC(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.6 C(CC(C(=O)O)N)CNC(=N)NCCC(=O)O
6 Canonical SMILES CACTVS 3.385 N[C@@H](CCCNC(=N)NCCC(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\NCCC[C@@H](C(=O)O)N)/NCCC(=O)O