Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 28K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H10O4/c1-5(8)7(4-11-7)3-2-6(9)10/h2-3,5,8H,4H2,1H3,(H,9,10)/b3-2+/t5?,7-/m0/s1
2 InChIKey InChI 1.03 CNIDXLQTSZGEDS-CKNBPPIJSA-N
3 SMILES ACDLabs 12.01 O=C(O)\C=C\C1(OC1)C(O)C
4 SMILES CACTVS 3.385 C[CH](O)[C]1(CO1)C=CC(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C1(CO1)C=CC(=O)O)O
6 Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@]1(CO1)/C=C/C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]([C@@]1(CO1)/C=C/C(=O)O)O