Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H2U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
2 InChIKey InChI 1.03 NBWDKGJHOHJBRJ-XVFCMESISA-N
3 SMILES ACDLabs 10.04 O=C1N(CCC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O
4 SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
5 SMILES OpenEye OEToolkits 1.5.0 C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
6 Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O