Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9MH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H14FN3O3/c19-13-5-2-11(7-16(13)23)18(25)14-6-3-10-1-4-12(8-15(10)22-14)21-17(24)9-20/h1-8,23H,9,20H2,(H,21,24)
2 InChIKey InChI 1.03 HEOXKDDZAJDQPA-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3
4 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)NC(=O)CN
5 Canonical SMILES CACTVS 3.385 NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)NC(=O)CN