Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TR5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
2 InChIKey InChI 1.03 URLYINUFLXOMHP-HTVVRFAVSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n1cc2C(=NN(c3ncnc1c23)C)N)C(O)C4O
4 SMILES CACTVS 3.370 CN1N=C(N)c2cn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c4ncnc1c24
5 SMILES OpenEye OEToolkits 1.7.6 CN1c2c3c(cn(c3ncn2)C4C(C(C(O4)COP(=O)(O)O)O)O)C(=N1)N
6 Canonical SMILES CACTVS 3.370 CN1N=C(N)c2cn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ncnc1c24
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN1c2c3c(cn(c3ncn2)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C(=N1)N