Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RE5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H21N6O7P/c1-8(4-20-6-18-11-12(15)16-5-17-13(11)20)27-7-28(25,26)19-9(14(23)24)2-3-10(21)22/h5-6,8-9H,2-4,7H2,1H3,(H,21,22)(H,23,24)(H2,15,16,17)(H2,19,25,26)/t8-,9+/m1/s1
2 InChIKey InChI 1.03 CIXAAKVRZFPIJB-BDAKNGLRSA-N
3 SMILES CACTVS 3.385 C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)N[CH](CCC(O)=O)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 CC(Cn1cnc2c1ncnc2N)OCP(=O)(NC(CCC(=O)O)C(=O)O)O
5 Canonical SMILES CACTVS 3.385 C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O