Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 487    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H24N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h10H,4-9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1
2 InChIKey InChI 1.03 VXAHGJQOHMSESG-JTQLQIEISA-N
3 SMILES ACDLabs 12.01 n1c(nc(nc1C(N2CCCCCC2)C)N(C)C)N
4 SMILES CACTVS 3.385 C[CH](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
5 SMILES OpenEye OEToolkits 1.9.2 CC(c1nc(nc(n1)N(C)C)N)N2CCCCCC2
6 Canonical SMILES CACTVS 3.385 C[C@H](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](c1nc(nc(n1)N(C)C)N)N2CCCCCC2