Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3B8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)
2 InChIKey InChI 1.03 GCHMLYYPYFXLQB-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Fc2cc1C(=O)c3cc(c(nc3Oc1cc2)N)C(=O)N
4 SMILES CACTVS 3.341 NC(=O)c1cc2C(=O)c3cc(F)ccc3Oc2nc1N
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1F)C(=O)c3cc(c(nc3O2)N)C(=O)N
6 Canonical SMILES CACTVS 3.341 NC(=O)c1cc2C(=O)c3cc(F)ccc3Oc2nc1N
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1F)C(=O)c3cc(c(nc3O2)N)C(=O)N