Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7FX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1
2 InChIKey InChI 1.03 LQNBNBOAGAFNTE-NSHDSACASA-N
3 SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F
4 SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1O)O)C(=O)N2CCC(n3c2ccn3)C(F)(F)F
5 Canonical SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)C(F)(F)F
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1O)O)C(=O)N2CC[C@H](n3c2ccn3)C(F)(F)F