Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1ER    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H17NO/c1-15(2,3)12-7-4-6-11(10-12)13-8-5-9-16-14(13)17/h4-10H,1-3H3,(H,16,17)
2 InChIKey InChI 1.03 OCDNGTPNEHVSMA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2C(c1cc(ccc1)C(C)(C)C)=CC=CN2
4 SMILES CACTVS 3.370 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
6 Canonical SMILES CACTVS 3.370 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O