Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YEY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H11NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h1-5,8,13H,6-7H2
2 InChIKey InChI 1.03 DDNMUDQYOUUNRW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1c(ccc2c1OCCO2)c3cccn3
4 SMILES CACTVS 3.385 C1COc2cc(ccc2O1)c3[nH]ccc3
5 SMILES OpenEye OEToolkits 2.0.7 c1cc([nH]c1)c2ccc3c(c2)OCCO3
6 Canonical SMILES CACTVS 3.385 C1COc2cc(ccc2O1)c3[nH]ccc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc([nH]c1)c2ccc3c(c2)OCCO3