Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 083    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H18N6/c1-13-11-14(2)25-21(24-13)19(22)27-20-16-8-4-3-7-15(16)12-18(26-20)17-9-5-6-10-23-17/h3-12H,1-2H3,(H2,22,26,27)
2 InChIKey InChI 1.03 YKSJLEVXPOMXPZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c(cc(nc1C(=N/c4nc(c2ncccc2)cc3c4cccc3)/N)C)C
4 SMILES CACTVS 3.385 Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
5 SMILES OpenEye OEToolkits 1.9.2 Cc1cc(nc(n1)C(=Nc2c3ccccc3cc(n2)c4ccccn4)N)C
6 Canonical SMILES CACTVS 3.385 Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(nc(n1)/C(=N/c2c3ccccc3cc(n2)c4ccccn4)/N)C