Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : P3E    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H35N10O18P3/c1-11-3-2-4-12(5-11)6-36-10-38(22-16(36)24(44)35-28(30)33-22)26-20(42)18(40)14(54-26)8-52-58(47,48)56-59(49,50)55-57(45,46)51-7-13-17(39)19(41)25(53-13)37-9-31-15-21(37)32-27(29)34-23(15)43/h2-5,9-10,13-14,17-20,25-26,39-42H,6-8H2,1H3,(H8-,29,30,32,33,34,35,43,44,45,46,47,48,49,50)/p+1/t13-,14-,17-,18-,19-,20-,25-,26-/m1/s1
2 InChIKey InChI 1.03 PSRZFZZOIWOJQD-RTZOWOBBSA-O
3 SMILES CACTVS 3.385 Cc1cccc(Cn2c[n+]([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3O)c7N=C(N)NC(=O)c27)c1
4 SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)Cn2c[n+](c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O
5 Canonical SMILES CACTVS 3.385 Cc1cccc(Cn2c[n+]([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)c7N=C(N)NC(=O)c27)c1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)Cn2c[n+](c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O