Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T2S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1
2 InChIKey InChI 1.03 KMPXQZWMYQHTNT-XLPZGREQSA-N
3 SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)S
4 SMILES CACTVS 3.341 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(S)=S)O2)C(=O)NC1=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)S)O
6 Canonical SMILES CACTVS 3.341 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(S)=S)O2)C(=O)NC1=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=S)(O)S)O