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 2011-06-04 _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 Y N 4 IM9 N4 C9 SING Y N 5 IM9 C5 C6 SING N N 6 IM9 C5 N7 DOUB Y N 7 IM9 N7 C8 SING Y N 8 IM9 C8 C9 DOUB Y N 9 IM9 C9 C10 SING Y N 10 IM9 C10 C11 SING Y N 11 IM9 C10 N32 DOUB Y N 12 IM9 C11 C12 DOUB Y N 13 IM9 C12 N13 SING Y N 14 IM9 N13 C14 DOUB Y N 15 IM9 C14 N15 SING N N 16 IM9 C14 N32 SING Y N 17 IM9 N15 C16 SING N N 18 IM9 C16 C17 SING Y N 19 IM9 C16 C21 DOUB Y N 20 IM9 C17 C18 DOUB Y N 21 IM9 C18 C19 SING Y N 22 IM9 C19 C20 DOUB Y N 23 IM9 C19 N22 SING N N 24 IM9 C20 C21 SING Y N 25 IM9 N22 C23 SING N N 26 IM9 N22 C27 SING N N 27 IM9 C23 C24 SING N N 28 IM9 C24 N25 SING N N 29 IM9 N25 C26 SING N N 30 IM9 N25 C28 SING N N 31 IM9 C26 C27 SING N N 32 IM9 C28 O29 DOUB N N 33 IM9 C28 C30 SING N N 34 IM9 C30 O31 SING N N 35 IM9 C1 H1C1 SING N N 36 IM9 C1 H1C2 SING N N 37 IM9 C1 H1C3 SING N N 38 IM9 C2 H2 SING N N 39 IM9 C3 H3C1 SING N N 40 IM9 C3 H3C2 SING N 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 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" IM9 InChI InChI 1.03 "InChI=1S/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)" IM9 InChIKey InChI 1.03 PVTKDXZNSUHUMO-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IM9 "Create component" 2008-06-04 EBI IM9 "Modify aromatic_flag" 2011-06-04 RCSB IM9 "Modify descriptor" 2011-06-04 RCSB #