Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0JD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1
2 InChIKey InChI 1.03 HMBHAQMOBKLWRX-QMMMGPOBSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1Oc2ccccc2OC1
4 SMILES CACTVS 3.370 OC(=O)[CH]1COc2ccccc2O1
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OCC(O2)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1COc2ccccc2O1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OC[C@H](O2)C(=O)O