Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JPT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2
2 InChIKey InChI 1.03 ULVBQNJLQXBOPK-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
4 SMILES OpenEye OEToolkits 2.0.7 c1cscc1CC2=C(C(=O)C=C(O2)CO)O
5 Canonical SMILES CACTVS 3.385 OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cscc1CC2=C(C(=O)C=C(O2)CO)O