data_VO2
# 
_chem_comp.id                                    VO2 
_chem_comp.name                                  "3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-10 
_chem_comp.pdbx_modified_date                    2013-09-20 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        311.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VO2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4MLH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
VO2 C1  C1  C 0 1 Y N N 38.054 16.136 60.416 2.428  -0.955 0.003  C1  VO2 1  
VO2 N2  N2  N 0 1 Y N N 37.759 16.305 59.122 2.814  -2.193 -0.001 N2  VO2 2  
VO2 C3  C3  C 0 1 Y N N 36.537 17.012 58.820 4.116  -2.412 0.000  C3  VO2 3  
VO2 C4  C4  C 0 1 Y N N 35.918 17.370 59.955 4.865  -1.309 0.006  C4  VO2 4  
VO2 S5  S5  S 0 1 Y N N 36.796 16.870 61.473 3.786  0.084  0.003  S5  VO2 5  
VO2 C6  C6  C 0 1 N N N 36.078 17.279 57.412 4.709  -3.798 -0.004 C6  VO2 6  
VO2 N7  N7  N 0 1 N N N 39.122 15.519 60.848 1.106  -0.535 0.002  N7  VO2 7  
VO2 C8  C8  C 0 1 Y N N 39.404 15.366 62.163 0.808  0.827  0.001  C8  VO2 8  
VO2 N9  N9  N 0 1 Y N N 38.572 15.864 63.103 1.790  1.714  -0.004 N9  VO2 9  
VO2 C10 C10 C 0 1 Y N N 38.824 15.743 64.424 1.551  3.012  -0.006 C10 VO2 10 
VO2 C11 C11 C 0 1 Y N N 39.982 15.084 64.857 0.258  3.496  -0.001 C11 VO2 11 
VO2 C12 C12 C 0 1 Y N N 40.863 14.558 63.906 -0.804 2.602  0.004  C12 VO2 12 
VO2 C13 C13 C 0 1 Y N N 40.566 14.704 62.549 -0.524 1.243  -0.000 C13 VO2 13 
VO2 O14 O14 O 0 1 N N N 41.422 14.201 61.579 -1.533 0.331  0.000  O14 VO2 14 
VO2 C15 C15 C 0 1 N N N 42.624 13.588 62.076 -2.868 0.840  -0.001 C15 VO2 15 
VO2 C16 C16 C 0 1 Y N N 42.545 12.079 61.826 -3.843 -0.309 -0.001 C16 VO2 16 
VO2 C17 C17 C 0 1 Y N N 43.444 11.466 60.943 -4.286 -0.840 -1.197 C17 VO2 17 
VO2 C18 C18 C 0 1 Y N N 43.367 10.087 60.713 -5.181 -1.894 -1.197 C18 VO2 18 
VO2 C19 C19 C 0 1 Y N N 42.388 9.324  61.364 -5.633 -2.416 0.000  C19 VO2 19 
VO2 C20 C20 C 0 1 Y N N 41.488 9.938  62.245 -5.190 -1.885 1.197  C20 VO2 20 
VO2 C21 C21 C 0 1 Y N N 41.566 11.314 62.475 -4.291 -0.835 1.197  C21 VO2 21 
VO2 C28 C28 C 0 1 N N N 40.280 14.941 66.357 0.002  4.981  -0.002 C28 VO2 22 
VO2 H1  H1  H 0 1 N N N 34.981 17.907 59.969 5.944  -1.275 0.008  H1  VO2 23 
VO2 H2  H2  H 0 1 N N N 36.806 16.859 56.703 4.854  -4.128 -1.033 H2  VO2 24 
VO2 H3  H3  H 0 1 N N N 35.096 16.809 57.251 5.669  -3.784 0.512  H3  VO2 25 
VO2 H4  H4  H 0 1 N N N 35.996 18.364 57.253 4.032  -4.484 0.506  H4  VO2 26 
VO2 H5  H5  H 0 1 N N N 39.760 15.143 60.176 0.389  -1.188 0.002  H5  VO2 27 
VO2 H6  H6  H 0 1 N N N 38.134 16.154 65.146 2.379  3.705  -0.010 H6  VO2 28 
VO2 H7  H7  H 0 1 N N N 41.761 14.046 64.217 -1.824 2.956  0.008  H7  VO2 29 
VO2 H8  H8  H 0 1 N N N 43.496 14.005 61.551 -3.025 1.450  0.888  H8  VO2 30 
VO2 H9  H9  H 0 1 N N N 42.719 13.780 63.155 -3.024 1.449  -0.892 H9  VO2 31 
VO2 H10 H10 H 0 1 N N N 44.196 12.057 60.440 -3.932 -0.433 -2.133 H10 VO2 32 
VO2 H11 H11 H 0 1 N N N 44.061 9.612  60.035 -5.527 -2.309 -2.132 H11 VO2 33 
VO2 H12 H12 H 0 1 N N N 42.327 8.260  61.186 -6.333 -3.239 0.001  H12 VO2 34 
VO2 H13 H13 H 0 1 N N N 40.735 9.348  62.746 -5.544 -2.293 2.133  H13 VO2 35 
VO2 H14 H14 H 0 1 N N N 40.872 11.788 63.153 -3.942 -0.422 2.132  H14 VO2 36 
VO2 H15 H15 H 0 1 N N N 40.869 15.805 66.698 -0.063 5.338  -1.030 H15 VO2 37 
VO2 H16 H16 H 0 1 N N N 39.334 14.898 66.916 -0.934 5.189  0.515  H16 VO2 38 
VO2 H17 H17 H 0 1 N N N 40.851 14.017 66.531 0.820  5.491  0.508  H17 VO2 39 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
VO2 C6  C3  SING N N 1  
VO2 C3  N2  SING Y N 2  
VO2 C3  C4  DOUB Y N 3  
VO2 N2  C1  DOUB Y N 4  
VO2 C4  S5  SING Y N 5  
VO2 C1  N7  SING N N 6  
VO2 C1  S5  SING Y N 7  
VO2 C18 C17 DOUB Y N 8  
VO2 C18 C19 SING Y N 9  
VO2 N7  C8  SING N N 10 
VO2 C17 C16 SING Y N 11 
VO2 C19 C20 DOUB Y N 12 
VO2 O14 C15 SING N N 13 
VO2 O14 C13 SING N N 14 
VO2 C16 C15 SING N N 15 
VO2 C16 C21 DOUB Y N 16 
VO2 C8  C13 DOUB Y N 17 
VO2 C8  N9  SING Y N 18 
VO2 C20 C21 SING Y N 19 
VO2 C13 C12 SING Y N 20 
VO2 N9  C10 DOUB Y N 21 
VO2 C12 C11 DOUB Y N 22 
VO2 C10 C11 SING Y N 23 
VO2 C11 C28 SING N N 24 
VO2 C4  H1  SING N N 25 
VO2 C6  H2  SING N N 26 
VO2 C6  H3  SING N N 27 
VO2 C6  H4  SING N N 28 
VO2 N7  H5  SING N N 29 
VO2 C10 H6  SING N N 30 
VO2 C12 H7  SING N N 31 
VO2 C15 H8  SING N N 32 
VO2 C15 H9  SING N N 33 
VO2 C17 H10 SING N N 34 
VO2 C18 H11 SING N N 35 
VO2 C19 H12 SING N N 36 
VO2 C20 H13 SING N N 37 
VO2 C21 H14 SING N N 38 
VO2 C28 H15 SING N N 39 
VO2 C28 H16 SING N N 40 
VO2 C28 H17 SING N N 41 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
VO2 SMILES           ACDLabs              12.01 "n2cc(cc(OCc1ccccc1)c2Nc3nc(cs3)C)C"                                                                                      
VO2 InChI            InChI                1.03  "InChI=1S/C17H17N3OS/c1-12-8-15(21-10-14-6-4-3-5-7-14)16(18-9-12)20-17-19-13(2)11-22-17/h3-9,11H,10H2,1-2H3,(H,18,19,20)" 
VO2 InChIKey         InChI                1.03  QFOFZZJJRFMLKB-UHFFFAOYSA-N                                                                                               
VO2 SMILES_CANONICAL CACTVS               3.385 "Cc1cnc(Nc2scc(C)n2)c(OCc3ccccc3)c1"                                                                                      
VO2 SMILES           CACTVS               3.385 "Cc1cnc(Nc2scc(C)n2)c(OCc3ccccc3)c1"                                                                                      
VO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(nc1)Nc2nc(cs2)C)OCc3ccccc3"                                                                                      
VO2 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(nc1)Nc2nc(cs2)C)OCc3ccccc3"                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
VO2 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine"    
VO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methyl-N-(5-methyl-3-phenylmethoxy-pyridin-2-yl)-1,3-thiazol-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VO2 "Create component" 2013-09-10 RCSB 
VO2 "Initial release"  2013-09-25 RCSB 
# 
