Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1QM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3
2 InChIKey InChI 1.03 RDUXJEGWTNOYDA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C
4 SMILES CACTVS 3.370 Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
5 SMILES OpenEye OEToolkits 1.7.6 Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4
6 Canonical SMILES CACTVS 3.370 Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4