Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0OB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
2 InChIKey InChI 1.03 KWKJBEPHOXIJJN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCc2sc1ccccc1c2
4 SMILES CACTVS 3.370 OC(=O)CCc1sc2ccccc2c1
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(s2)CCC(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)CCc1sc2ccccc2c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(s2)CCC(=O)O