Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OHU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H13N2O9P/c12-4-1-7(20-6(4)3-19-21(16,17)18)11-2-5(13)8(14)10-9(11)15/h2,4,6-7,12-13H,1,3H2,(H,10,14,15)(H2,16,17,18)/t4-,6+,7+/m0/s1
2 InChIKey InChI 1.03 ZQYXKIGZDRIQRE-UBKIQSJTSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(O)=C1)CC2O
4 SMILES CACTVS 3.370 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O
5 SMILES OpenEye OEToolkits 1.7.6 C1C(C(OC1N2C=C(C(=O)NC2=O)O)COP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.370 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)O)COP(=O)(O)O)O