Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 454    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21)
2 InChIKey InChI 1.03 UFWSJOVQEPTPNE-UHFFFAOYSA-N
3 SMILES ACDLabs 11.02 N2=C(N)N1C(=NCCC1)C2(c3ccccc3)c4ccccc4
4 SMILES CACTVS 3.352 NC1=NC(c2ccccc2)(c3ccccc3)C4=NCCCN14
5 SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C2(C3=NCCCN3C(=N2)N)c4ccccc4
6 Canonical SMILES CACTVS 3.352 NC1=NC(c2ccccc2)(c3ccccc3)C4=NCCCN14
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C2(C3=NCCCN3C(=N2)N)c4ccccc4