Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : S3J    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H17NO2/c15-13(16)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
2 InChIKey InChI 1.03 OAMRZYKCPQKDBJ-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 OC(=O)CN1CCC(CC1)c2ccccc2
4 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2CCN(CC2)CC(=O)O
5 Canonical SMILES CACTVS 3.385 OC(=O)CN1CCC(CC1)c2ccccc2
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2CCN(CC2)CC(=O)O