Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UPS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H13N2O7PS/c12-5-3-8(11-2-1-7(13)10-9(11)14)18-6(5)4-17-19(15,16)20/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,20)/t5-,6+,8+/m0/s1
2 InChIKey InChI 1.03 LGZBLTPUGKWVDT-SHYZEUOFSA-N
3 SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=S)(O)O
4 SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O
5 SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=S)(O)O)O
6 Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=S)(O)O)O