Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BUH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
2 InChIKey InChI 1.03 PSBBWFNMHDUTRH-DLBZAZTESA-N
3 SMILES CACTVS 3.385 C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
4 SMILES OpenEye OEToolkits 2.0.6 CC1(COC(C(=N1)N)(C)C(F)(F)F)c2c(ccc(n2)NC(=O)c3c(cc(cn3)C(F)(F)F)Cl)F
5 Canonical SMILES CACTVS 3.385 C[C@]1(CO[C@](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
6 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)c2c(ccc(n2)NC(=O)c3c(cc(cn3)C(F)(F)F)Cl)F