Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RJJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1
2 InChIKey InChI 1.03 HCTANGJAFMIUKA-MRXNPFEDSA-N
3 SMILES ACDLabs 12.01 c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O
4 SMILES CACTVS 3.385 CC[C]1(CCN(C)CCN1)C(=O)NCc2ccccc2
5 SMILES OpenEye OEToolkits 2.0.6 CCC1(CCN(CCN1)C)C(=O)NCc2ccccc2
6 Canonical SMILES CACTVS 3.385 CC[C@@]1(CCN(C)CCN1)C(=O)NCc2ccccc2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@]1(CCN(CCN1)C)C(=O)NCc2ccccc2