Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UL1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6-
2 InChIKey InChI 1.03 XVAIHVYMCLRIOV-POHAHGRESA-N
3 SMILES ACDLabs 12.01 COc2ccc([C@H]=C1C(=O)NC(=S)S1)cc2OC
4 SMILES CACTVS 3.385 COc1ccc(cc1OC)C=C2SC(=S)NC2=O
5 SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)C=C2C(=O)NC(=S)S2
6 Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC)\C=C\2SC(=S)NC\2=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)/C=C\2/C(=O)NC(=S)S2