Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TA3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H17N2O7P/c1-5-3-11-9(5)12(10(11)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h5-9,13H,2-4H2,1H3,(H2,15,16,17)/t5-,6+,7-,8-,9+/m1/s1
2 InChIKey InChI 1.03 TXQJFYDCAIBOMW-WUNNTHRKSA-N
3 SMILES ACDLabs 10.04 O=C2N1CC(C1N2C3OC(C(O)C3)COP(=O)(O)O)C
4 SMILES CACTVS 3.341 C[CH]1CN2[CH]1N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1CN2C1N(C2=O)C3CC(C(O3)COP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.341 C[C@@H]1CN2[C@H]1N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CN2[C@H]1N(C2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O