Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1TW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H16N5O7PSe/c1-25-7-6(17)4(2-22-24(19,20)21)23-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7+,10-/m1/s1
2 InChIKey InChI 1.03 VGEIDTKNQDSGED-UHTZMRCNSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C([Se]C)C3O
4 SMILES CACTVS 3.370 C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
5 SMILES OpenEye OEToolkits 1.7.6 C[Se]C1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.370 C[Se][C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[Se][C@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O