Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : E7X    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H25N7O6/c17-8(16(27)28)1-2-22(3-4-24)5-9-11(25)12(26)15(29-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-26H,1-5,17H2,(H,27,28)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
2 InChIKey InChI 1.03 OHBJWDDPDJOYBP-OPYVMVOTSA-N
3 SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCO)CC[CH]([NH3+])C([O-])=O)[CH](O)[CH]3O
4 SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)[O-])[NH3+])CCO)O)O)N
5 Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCO)CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]3O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)[O-])[NH3+])CCO)O)O)N