Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M7D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
2 InChIKey InChI 1.03 FZFJUKOAGOAQFB-NRFANRHFSA-N
3 SMILES ACDLabs 12.01 C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O
4 SMILES CACTVS 3.385 C[C]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
5 SMILES OpenEye OEToolkits 2.0.7 CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N
6 Canonical SMILES CACTVS 3.385 C[C@]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N