Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TKW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
2 InChIKey InChI 1.03 QONOHPMEMVHOPP-UAKXSSHOSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)C(O)C2O
4 SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
5 SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O
6 Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)O