Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0QQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H20F2N4O3S/c1-10-17(22)20(2,26-19(23)30-10)12-7-11(3-4-13(12)21)25-18(27)14-8-15-16(9-24-14)29-6-5-28-15/h3-4,7-10,17H,5-6H2,1-2H3,(H2,23,26)(H,25,27)/t10-,17+,20-/m1/s1
2 InChIKey InChI 1.03 LQVIUEMPEFSVOL-CPRIZNHFSA-N
3 SMILES CACTVS 3.385 C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
4 SMILES OpenEye OEToolkits 2.0.7 CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F
5 Canonical SMILES CACTVS 3.385 C[C@H]1SC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F