Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1OA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18FN5O2/c19-12-1-3-13(4-2-12)22-18(26)14-10-21-24-16(25)9-15(23-17(14)24)11-5-7-20-8-6-11/h1-4,9-11,20,25H,5-8H2,(H,22,26)
2 InChIKey InChI 1.03 SBDJADVTLNKDBC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)C4CCNCC4
4 SMILES CACTVS 3.370 Oc1cc(nc2n1ncc2C(=O)Nc3ccc(F)cc3)C4CCNCC4
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)c2cnn3c2nc(cc3O)C4CCNCC4)F
6 Canonical SMILES CACTVS 3.370 Oc1cc(nc2n1ncc2C(=O)Nc3ccc(F)cc3)C4CCNCC4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)c2cnn3c2nc(cc3O)C4CCNCC4)F