Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T38    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H21N2O10P/c1-3-22-6-23-10-9(16)8(5-24-26(19,20)21)25-12(10)15-4-7(2)11(17)14-13(15)18/h4,8-10,12,16H,3,5-6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
2 InChIKey InChI 1.03 ZHEHKUXUPODKJV-DNRKLUKYSA-N
3 SMILES ACDLabs 12.01 P(=O)(O)(O)OCC1OC(C(C1O)OCOCC)N2C(=O)NC(=O)C(C)=C2
4 SMILES CACTVS 3.385 CCOCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
5 SMILES OpenEye OEToolkits 1.7.6 CCOCOC1C(C(OC1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.385 CCOCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCOCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O