Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H3G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H23NO/c1-16(2,3)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
2 InChIKey InChI 1.03 UVPFTRNYXLMKBI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N1(CCC(CC1)C(C)(C)C)C(=O)c2ccccc2
4 SMILES CACTVS 3.385 CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2
5 SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2
6 Canonical SMILES CACTVS 3.385 CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2