Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RRK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m1/s1
2 InChIKey InChI 1.03 PONXTPCRRASWKW-ZIAGYGMSSA-N
3 SMILES ACDLabs 12.01 C(C(c1ccccc1)N)(c2ccccc2)N
4 SMILES CACTVS 3.385 N[CH]([CH](N)c1ccccc1)c2ccccc2
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(C(c2ccccc2)N)N
6 Canonical SMILES CACTVS 3.385 N[C@@H]([C@H](N)c1ccccc1)c2ccccc2
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@H]([C@@H](c2ccccc2)N)N