Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0KF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
2 InChIKey InChI 1.03 IFFBOVLYGJAFKB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5
4 SMILES CACTVS 3.370 Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5
6 Canonical SMILES CACTVS 3.370 Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5