Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0GY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-
2 InChIKey InChI 1.03 QWLUKZXOQAQUFQ-NAOWAUKJSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(\O)=C\C(\C(=O)O)=C/C(=O)O
4 SMILES CACTVS 3.370 OC(=O)C=C(C=C(O)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 C(=C(C=C(C(=O)O)O)C(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)\C=C(/C=C(O)/C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)O