Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : P7G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H22N5O8P/c1-2-3-17-5-18(10-7(17)11(21)16-13(14)15-10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h6,8-9,12,19-20H,2-5H2,1H3,(H2,22,23,24)(H3,14,15,16,21)/t6-,8-,9-,12-/m1/s1
2 InChIKey InChI 1.03 RYXOSWCCKYWJKM-WOUKDFQISA-N
3 SMILES CACTVS 3.385 CCCN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)N=C(N)N3
4 SMILES OpenEye OEToolkits 2.0.6 CCCN1CN(C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)O)O)O
5 Canonical SMILES CACTVS 3.385 CCCN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)N=C(N)N3
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCN1CN(C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O