Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AIR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
2 InChIKey InChI 1.03 PDACUKOKVHBVHJ-XVFCMESISA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OCC2OC(n1cncc1N)C(O)C2O
4 SMILES CACTVS 3.341 Nc1cncn1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
5 SMILES OpenEye OEToolkits 1.5.0 c1c(n(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O)N
6 Canonical SMILES CACTVS 3.341 Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N