Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0U1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1
2 InChIKey InChI 1.03 PADIGPKUSVFCBC-ZITKLIBNSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C([Se]C)C2O
4 SMILES CACTVS 3.385 C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O
5 SMILES OpenEye OEToolkits 1.7.6 C[Se]C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.385 C[Se][C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=O)NC2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[Se][C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O