Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 09Q    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2
2 InChIKey InChI 1.03 YAWZOEAWIFAGIV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2cc(cc(c1ccccc1)c2)N3CCCNCC3
4 SMILES CACTVS 3.370 C1CNCCN(C1)c2cncc(c2)c3ccccc3
5 SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2cc(cnc2)N3CCCNCC3
6 Canonical SMILES CACTVS 3.370 C1CNCCN(C1)c2cncc(c2)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2cc(cnc2)N3CCCNCC3