Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : J01    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
2 InChIKey InChI 1.03 HZZVJAQRINQKSD-PBFISZAISA-N
3 SMILES ACDLabs 10.04 O=C2N1C(C(/OC1C2)=C/CO)C(=O)O
4 SMILES CACTVS 3.341 OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C1C2N(C1=O)C(C(=CCO)O2)C(=O)O
6 Canonical SMILES CACTVS 3.341 OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O