Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FDG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H13FN5O8P/c11-3-5(17)2(1-23-25(20,21)22)24-8(3)16-6-4(13-10(16)19)7(18)15-9(12)14-6/h2-3,5,8,17H,1H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t2-,3+,5-,8-/m1/s1
2 InChIKey InChI 1.03 UPQKRMLTATYYQE-HFZKREBBSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)C(F)C3O
4 SMILES CACTVS 3.370 NC1=NC2=C(NC(=O)N2[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F)C(=O)N1
5 SMILES OpenEye OEToolkits 1.7.0 C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)F)O)OP(=O)(O)O
6 Canonical SMILES CACTVS 3.370 NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F)C(=O)N1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 C([C@@H]1[C@H]([C@@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)F)O)OP(=O)(O)O