Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IDP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
2 InChIKey InChI 1.03 JPXZQMKKFWMMGK-KQYNXXCUSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
4 SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
5 SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=CNC2=O
6 Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)O)N=CNC2=O