Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : XBH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C19H16F3N3S/c20-19(21,22)17-9-15(7-8-23-17)24-10-16-11-25-18(26-16)14-5-3-13(4-6-14)12-1-2-12/h3-9,11-12H,1-2,10H2,(H,23,24)
2 InChIKey InChI 1.06 MNFFCZFIFAZOEV-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
4 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4
5 Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4