Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5R8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
2 InChIKey InChI 1.03 AQLZGQUKWNQYPH-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN1CCCN(CC1)Cc2ccc(CN)cc2
4 SMILES OpenEye OEToolkits 2.0.4 CN1CCCN(CC1)Cc2ccc(cc2)CN
5 Canonical SMILES CACTVS 3.385 CN1CCCN(CC1)Cc2ccc(CN)cc2
6 Canonical SMILES OpenEye OEToolkits 2.0.4 CN1CCCN(CC1)Cc2ccc(cc2)CN