Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CFB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
2 InChIKey InChI 1.03 WDDPHFBMKLOVOX-AYQXTPAHSA-N
3 SMILES ACDLabs 10.04 Clc1nc(c2ncn(c2n1)C3OC(C(O)C3F)CO)N
4 SMILES CACTVS 3.341 Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3F
5 SMILES OpenEye OEToolkits 1.5.0 c1nc2c(nc(nc2n1C3C(C(C(O3)CO)O)F)Cl)N
6 Canonical SMILES CACTVS 3.341 Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N