data_IM9
# 
_chem_comp.id                                    IM9 
_chem_comp.name                                  2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C23 H29 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        435.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IM9 
_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        2VV9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
IM9 C1   C1   C 0 1 N N N 0.143  27.885 11.730 0.143  27.885 11.730 C1   IM9 1  
IM9 C2   C2   C 0 1 N N N -0.285 27.858 10.259 -0.285 27.858 10.259 C2   IM9 2  
IM9 C3   C3   C 0 1 N N N -0.541 26.420 9.813  -0.541 26.420 9.813  C3   IM9 3  
IM9 N4   N4   N 0 1 Y N N -1.466 28.707 10.058 -1.466 28.707 10.058 N4   IM9 4  
IM9 C5   C5   C 0 1 Y N N -2.686 28.547 10.605 -2.686 28.547 10.605 C5   IM9 5  
IM9 C6   C6   C 0 1 N N N -3.060 27.410 11.527 -3.060 27.410 11.527 C6   IM9 6  
IM9 N7   N7   N 0 1 Y N N -3.477 29.531 10.221 -3.477 29.531 10.221 N7   IM9 7  
IM9 C8   C8   C 0 1 Y N N -2.809 30.354 9.403  -2.809 30.354 9.403  C8   IM9 8  
IM9 C9   C9   C 0 1 Y N N -1.540 29.864 9.296  -1.540 29.864 9.296  C9   IM9 9  
IM9 C10  C10  C 0 1 Y N N -0.449 30.451 8.496  -0.449 30.451 8.496  C10  IM9 10 
IM9 C11  C11  C 0 1 Y N N -0.444 31.843 8.247  -0.444 31.843 8.247  C11  IM9 11 
IM9 C12  C12  C 0 1 Y N N 0.596  32.338 7.478  0.596  32.338 7.478  C12  IM9 12 
IM9 N13  N13  N 0 1 Y N N 1.545  31.519 7.022  1.545  31.519 7.022  N13  IM9 13 
IM9 C14  C14  C 0 1 Y N N 1.544  30.219 7.301  1.544  30.219 7.301  C14  IM9 14 
IM9 N15  N15  N 0 1 N N N 2.618  29.523 6.760  2.618  29.523 6.760  N15  IM9 15 
IM9 C16  C16  C 0 1 Y N N 3.089  28.237 7.017  3.089  28.237 7.017  C16  IM9 16 
IM9 C17  C17  C 0 1 Y N N 2.638  27.406 8.043  2.638  27.406 8.043  C17  IM9 17 
IM9 C18  C18  C 0 1 Y N N 3.201  26.137 8.178  3.201  26.137 8.178  C18  IM9 18 
IM9 C19  C19  C 0 1 Y N N 4.202  25.681 7.326  4.202  25.681 7.326  C19  IM9 19 
IM9 C20  C20  C 0 1 Y N N 4.666  26.517 6.317  4.666  26.517 6.317  C20  IM9 20 
IM9 C21  C21  C 0 1 Y N N 4.107  27.782 6.186  4.107  27.782 6.186  C21  IM9 21 
IM9 N22  N22  N 0 1 N N N 4.789  24.405 7.498  4.789  24.405 7.498  N22  IM9 22 
IM9 C23  C23  C 0 1 N N N 4.095  23.601 8.512  4.095  23.601 8.512  C23  IM9 23 
IM9 C24  C24  C 0 1 N N N 4.913  22.338 8.768  4.913  22.338 8.768  C24  IM9 24 
IM9 N25  N25  N 0 1 N N N 5.163  21.664 7.475  5.163  21.664 7.475  N25  IM9 25 
IM9 C26  C26  C 0 1 N N N 5.782  22.454 6.399  5.782  22.454 6.399  C26  IM9 26 
IM9 C27  C27  C 0 1 N N N 4.890  23.699 6.213  4.890  23.699 6.213  C27  IM9 27 
IM9 C28  C28  C 0 1 N N N 4.846  20.364 7.270  4.846  20.364 7.270  C28  IM9 28 
IM9 O29  O29  O 0 1 N N N 5.104  19.840 6.192  5.104  19.840 6.192  O29  IM9 29 
IM9 C30  C30  C 0 1 N N N 4.192  19.555 8.364  4.192  19.555 8.364  C30  IM9 30 
IM9 O31  O31  O 0 1 N N N 4.010  18.183 7.973  4.010  18.183 7.973  O31  IM9 31 
IM9 N32  N32  N 0 1 Y N N 0.546  29.662 8.022  0.546  29.662 8.022  N32  IM9 32 
IM9 H1C1 1H1C H 0 0 N N N 1.241  27.891 11.793 1.241  27.892 11.793 H1C1 IM9 33 
IM9 H1C2 2H1C H 0 0 N N N -0.257 28.790 12.212 -0.257 28.789 12.212 H1C2 IM9 34 
IM9 H1C3 3H1C H 0 0 N N N -0.248 26.993 12.242 -0.248 26.993 12.242 H1C3 IM9 35 
IM9 H2   H2   H 0 1 N N N 0.527  28.263 9.637  0.526  28.263 9.637  H2   IM9 36 
IM9 H3C1 1H3C H 0 0 N N N -0.603 26.381 8.715  -0.603 26.381 8.715  H3C1 IM9 37 
IM9 H3C2 2H3C H 0 0 N N N 0.283  25.777 10.157 0.283  25.778 10.157 H3C2 IM9 38 
IM9 H3C3 3H3C H 0 0 N N N -1.488 26.065 10.246 -1.488 26.065 10.246 H3C3 IM9 39 
IM9 H6C1 1H6C H 0 0 N N N -3.151 26.481 10.946 -3.151 26.481 10.946 H6C1 IM9 40 
IM9 H6C2 2H6C H 0 0 N N N -2.280 27.288 12.293 -2.280 27.288 12.293 H6C2 IM9 41 
IM9 H6C3 3H6C H 0 0 N N N -4.021 27.634 12.013 -4.021 27.633 12.013 H6C3 IM9 42 
IM9 H8   H8   H 0 1 N N N -3.200 31.237 8.920  -3.200 31.237 8.920  H8   IM9 43 
IM9 H11  H11  H 0 1 N N N -1.215 32.490 8.638  -1.215 32.490 8.638  H11  IM9 44 
IM9 H12  H12  H 0 1 N N N 0.639  33.392 7.246  0.639  33.392 7.246  H12  IM9 45 
IM9 H15  H15  H 0 1 N N N 3.139  30.029 6.072  3.139  30.029 6.073  H15  IM9 46 
IM9 H17  H17  H 0 1 N N N 1.866  27.740 8.721  1.866  27.740 8.721  H17  IM9 47 
IM9 H21  H21  H 0 1 N N N 4.477  28.436 5.410  4.477  28.436 5.410  H21  IM9 48 
IM9 H18  H18  H 0 1 N N N 2.849  25.489 8.967  2.849  25.489 8.967  H18  IM9 49 
IM9 H20  H20  H 0 1 N N N 5.447  26.189 5.647  5.447  26.189 5.647  H20  IM9 50 
IM9 H231 1H23 H 0 0 N N N 3.998  24.178 9.443  3.998  24.178 9.443  H231 IM9 51 
IM9 H232 2H23 H 0 0 N N N 3.089  23.334 8.158  3.089  23.333 8.158  H232 IM9 52 
IM9 H271 1H27 H 0 0 N N N 3.888  23.391 5.879  3.888  23.391 5.879  H271 IM9 53 
IM9 H272 2H27 H 0 0 N N N 5.330  24.364 5.455  5.330  24.364 5.455  H272 IM9 54 
IM9 H241 1H24 H 0 0 N N N 5.871  22.605 9.239  5.871  22.605 9.239  H241 IM9 55 
IM9 H242 2H24 H 0 0 N N N 4.361  21.665 9.440  4.361  21.665 9.440  H242 IM9 56 
IM9 H261 1H26 H 0 0 N N N 6.805  22.749 6.675  6.805  22.749 6.675  H261 IM9 57 
IM9 H262 2H26 H 0 0 N N N 5.856  21.873 5.468  5.856  21.873 5.468  H262 IM9 58 
IM9 H301 1H30 H 0 0 N N N 4.833  19.586 9.258  4.832  19.586 9.258  H301 IM9 59 
IM9 H302 2H30 H 0 0 N N N 3.202  19.989 8.569  3.202  19.989 8.569  H302 IM9 60 
IM9 H31  H31  H 0 1 N N N 3.970  18.126 7.026  3.970  18.126 7.026  H31  IM9 61 
# 
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 
IM9 C1  C2   SING N N 1  
IM9 C2  C3   SING N N 2  
IM9 C2  N4   SING N N 3  
IM9 N4  C5   SING N N 4  
IM9 N4  C9   SING N N 5  
IM9 C5  C6   SING N N 6  
IM9 C5  N7   DOUB N N 7  
IM9 N7  C8   SING N N 8  
IM9 C8  C9   DOUB N N 9  
IM9 C9  C10  SING N N 10 
IM9 C10 C11  SING Y N 11 
IM9 C10 N32  DOUB Y N 12 
IM9 C11 C12  DOUB N N 13 
IM9 C12 N13  SING Y N 14 
IM9 N13 C14  DOUB N N 15 
IM9 C14 N15  SING N N 16 
IM9 C14 N32  SING N N 17 
IM9 N15 C16  SING Y N 18 
IM9 C16 C17  SING Y N 19 
IM9 C16 C21  DOUB N N 20 
IM9 C17 C18  DOUB N N 21 
IM9 C18 C19  SING Y N 22 
IM9 C19 C20  DOUB Y N 23 
IM9 C19 N22  SING Y N 24 
IM9 C20 C21  SING N N 25 
IM9 N22 C23  SING Y N 26 
IM9 N22 C27  SING N N 27 
IM9 C23 C24  SING Y N 28 
IM9 C24 N25  SING N N 29 
IM9 N25 C26  SING Y N 30 
IM9 N25 C28  SING N N 31 
IM9 C26 C27  SING N N 32 
IM9 C28 O29  DOUB Y N 33 
IM9 C28 C30  SING Y N 34 
IM9 C30 O31  SING Y N 35 
IM9 C1  H1C1 SING N N 36 
IM9 C1  H1C2 SING Y N 37 
IM9 C1  H1C3 SING N N 38 
IM9 C2  H2   SING Y N 39 
IM9 C3  H3C1 SING N N 40 
IM9 C3  H3C2 SING Y N 41 
IM9 C3  H3C3 SING N N 42 
IM9 C6  H6C1 SING N N 43 
IM9 C6  H6C2 SING N N 44 
IM9 C6  H6C3 SING N N 45 
IM9 C8  H8   SING N N 46 
IM9 C11 H11  SING N N 47 
IM9 C12 H12  SING N N 48 
IM9 N15 H15  SING N N 49 
IM9 C17 H17  SING N N 50 
IM9 C21 H21  SING N N 51 
IM9 C18 H18  SING N N 52 
IM9 C20 H20  SING N N 53 
IM9 C23 H231 SING N N 54 
IM9 C23 H232 SING N N 55 
IM9 C27 H271 SING N N 56 
IM9 C27 H272 SING N N 57 
IM9 C24 H241 SING N N 58 
IM9 C24 H242 SING N N 59 
IM9 C26 H261 SING N N 60 
IM9 C26 H262 SING N N 61 
IM9 C30 H301 SING N N 62 
IM9 C30 H302 SING N N 63 
IM9 O31 H31  SING N N 64 
# 
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 
IM9 SMILES           ACDLabs              10.04 O=C(N4CCN(c3ccc(Nc2nc(c1cnc(n1C(C)C)C)ccn2)cc3)CC4)CO                                                                                                                      
IM9 InChI            InChI                1.02b InChI=1/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)/f/h26H 
IM9 InChIKey         InChI                1.02b PVTKDXZNSUHUMO-HXTKINSTCC                                                                                                                                                  
IM9 SMILES_CANONICAL CACTVS               3.341 CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2                                                                                                                      
IM9 SMILES           CACTVS               3.341 CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2                                                                                                                      
IM9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)N4CCN(CC4)C(=O)CO                                                                                                                      
IM9 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)N4CCN(CC4)C(=O)CO                                                                                                                      
# 
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 
IM9 "SYSTEMATIC NAME" ACDLabs              10.04 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol 
IM9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone   
# 
