Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0Y4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H19N9O/c1-12-4-5-15(6-16(12)24-13(2)30)25-17-7-19(26-18-10-28(3)11-22-18)29-20(27-17)14(8-21)9-23-29/h4-7,9-11,26H,1-3H3,(H,24,30)(H,25,27)
2 InChIKey InChI 1.03 BVIIISKMMOOOPF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1c(ccc(c1)Nc2nc4c(C#N)cnn4c(c2)Nc3ncn(c3)C)C)C
4 SMILES CACTVS 3.370 Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C
6 Canonical SMILES CACTVS 3.370 Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C