Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7SN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H17N6O8P/c13-8(14)3-1-18(9-5(3)10(21)17-12(15)16-9)11-7(20)6(19)4(26-11)2-25-27(22,23)24/h1,4,6-7,11,19-20H,2H2,(H3,13,14)(H2,22,23,24)(H3,15,16,17,21)/t4-,6-,7-,11-/m1/s1
2 InChIKey InChI 1.03 ALFWBBQGYCDFHE-RPKMEZRRSA-N
3 SMILES CACTVS 3.385 NC(=N)c1cn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
4 SMILES OpenEye OEToolkits 2.0.7 c1c(c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)C(=N)N
5 Canonical SMILES CACTVS 3.385 NC(=N)c1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13
6 Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)/N