data_6F2 # _chem_comp.id 6F2 _chem_comp.name "[3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 Cl N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-24 _chem_comp.pdbx_modified_date 2015-08-28 _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 530.024 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6F2 _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 5AAG _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 6F2 C01 C01 C 0 1 N N N -6.639 31.855 6.142 -7.868 0.805 3.317 C01 6F2 1 6F2 N02 N02 N 0 1 N N N -6.052 31.635 5.079 -6.581 0.968 2.627 N02 6F2 2 6F2 C03 C03 C 0 1 N N N -5.636 32.826 4.472 -6.497 2.281 1.974 C03 6F2 3 6F2 C04 C04 C 0 1 N N N -4.910 32.569 3.160 -5.081 2.484 1.424 C04 6F2 4 6F2 N05 N05 N 0 1 N N N -5.617 31.769 2.299 -4.745 1.339 0.564 N05 6F2 5 6F2 C06 C06 C 0 1 N N N -5.787 32.107 0.902 -4.276 1.526 -0.686 C06 6F2 6 6F2 O07 O07 O 0 1 N N N -5.301 33.128 0.463 -4.225 2.647 -1.154 O07 6F2 7 6F2 C08 C08 C 0 1 Y N N -6.558 31.213 -0.070 -3.824 0.369 -1.487 C08 6F2 8 6F2 C09 C09 C 0 1 Y N N -7.944 31.267 -0.146 -4.096 0.313 -2.855 C09 6F2 9 6F2 C10 C10 C 0 1 Y N N -8.628 30.439 -1.048 -3.671 -0.769 -3.596 C10 6F2 10 6F2 C11 C11 C 0 1 Y N N -7.914 29.559 -1.877 -2.976 -1.799 -2.987 C11 6F2 11 6F2 C12 C12 C 0 1 Y N N -6.533 29.498 -1.790 -2.703 -1.751 -1.631 C12 6F2 12 6F2 C13 C13 C 0 1 N N N -5.752 28.557 -2.685 -1.946 -2.877 -0.976 C13 6F2 13 6F2 N14 N14 N 0 1 Y N N -5.885 29.081 -4.083 -0.509 -2.594 -1.027 N14 6F2 14 6F2 C15 C15 C 0 1 Y N N -4.903 29.702 -4.770 0.327 -2.560 0.029 C15 6F2 15 6F2 C16 C16 C 0 1 Y N N -5.412 30.056 -6.039 1.575 -2.263 -0.441 C16 6F2 16 6F2 C17 C17 C 0 1 Y N N -4.711 30.728 -7.064 2.807 -2.124 0.370 C17 6F2 17 6F2 C18 C18 C 0 1 Y N N -4.863 30.397 -8.426 3.345 -3.214 1.056 C18 6F2 18 6F2 CL CL CL 0 0 N N N -5.923 29.127 -8.962 2.575 -4.768 0.971 CL 6F2 19 6F2 C20 C20 C 0 1 Y N N -4.137 31.114 -9.403 4.496 -3.045 1.803 C20 6F2 20 6F2 N21 N21 N 0 1 Y N N -3.301 32.105 -9.067 5.099 -1.876 1.883 N21 6F2 21 6F2 C22 C22 C 0 1 Y N N -3.127 32.458 -7.738 4.637 -0.805 1.256 C22 6F2 22 6F2 N23 N23 N 0 1 Y N N -2.345 33.423 -7.129 5.062 0.505 1.172 N23 6F2 23 6F2 C24 C24 C 0 1 Y N N -2.536 33.358 -5.783 4.175 1.171 0.368 C24 6F2 24 6F2 C25 C25 C 0 1 Y N N -1.881 34.210 -4.854 4.259 2.603 0.012 C25 6F2 25 6F2 C26 C26 C 0 1 Y N N -1.012 35.254 -5.208 5.227 3.492 0.424 C26 6F2 26 6F2 N27 N27 N 0 1 Y N N -0.577 35.840 -4.083 4.936 4.687 -0.123 N27 6F2 27 6F2 C28 C28 C 0 1 N N N 0.334 36.959 -4.023 5.706 5.921 0.053 C28 6F2 28 6F2 N29 N29 N 0 1 Y N N -1.133 35.209 -3.018 3.772 4.550 -0.888 N29 6F2 29 6F2 C30 C30 C 0 1 Y N N -1.933 34.210 -3.462 3.364 3.312 -0.818 C30 6F2 30 6F2 C31 C31 C 0 1 N N N -2.726 33.278 -2.569 2.149 2.740 -1.502 C31 6F2 31 6F2 N32 N32 N 0 1 Y N N -3.429 32.369 -5.531 3.242 0.344 -0.040 N32 6F2 32 6F2 C33 C33 C 0 1 Y N N -3.814 31.791 -6.741 3.476 -0.887 0.469 C33 6F2 33 6F2 C34 C34 C 0 1 Y N N -6.730 29.636 -6.056 1.476 -2.115 -1.840 C34 6F2 34 6F2 N35 N35 N 0 1 Y N N -6.993 29.038 -4.849 0.232 -2.319 -2.183 N35 6F2 35 6F2 C36 C36 C 0 1 Y N N -5.848 30.331 -0.894 -3.118 -0.671 -0.879 C36 6F2 36 6F2 C37 C37 C 0 1 N N N -6.117 30.634 2.877 -4.935 -0.016 1.104 C37 6F2 37 6F2 C38 C38 C 0 1 N N N -6.839 30.881 4.201 -6.357 -0.120 1.667 C38 6F2 38 6F2 H011 H011 H 0 0 N N N -6.952 30.902 6.593 -8.680 0.889 2.595 H011 6F2 39 6F2 H012 H012 H 0 0 N N N -5.963 32.382 6.832 -7.904 -0.176 3.792 H012 6F2 40 6F2 H013 H013 H 0 0 N N N -7.525 32.478 5.949 -7.974 1.580 4.076 H013 6F2 41 6F2 H031 H031 H 0 0 N N N -6.519 33.452 4.274 -7.215 2.327 1.155 H031 6F2 42 6F2 H032 H032 H 0 0 N N N -4.957 33.356 5.156 -6.721 3.063 2.699 H032 6F2 43 6F2 H381 H381 H 0 0 N N N -7.070 29.913 4.669 -6.479 -1.080 2.169 H381 6F2 44 6F2 H382 H382 H 0 0 N N N -7.775 31.424 4.002 -7.077 -0.041 0.853 H382 6F2 45 6F2 H041 H041 H 0 0 N N N -4.725 33.535 2.668 -5.043 3.404 0.840 H041 6F2 46 6F2 H042 H042 H 0 0 N N N -3.949 32.081 3.382 -4.372 2.542 2.250 H042 6F2 47 6F2 H371 H371 H 0 0 N N N -6.828 30.172 2.176 -4.801 -0.749 0.309 H371 6F2 48 6F2 H372 H372 H 0 0 N N N -5.282 29.942 3.062 -4.212 -0.198 1.899 H372 6F2 49 6F2 H09 H09 H 0 1 N N N -8.494 31.946 0.489 -4.639 1.116 -3.331 H09 6F2 50 6F2 H36 H36 H 0 1 N N N -4.770 30.292 -0.839 -2.900 -0.632 0.178 H36 6F2 51 6F2 H10 H10 H 0 1 N N N -9.706 30.478 -1.105 -3.881 -0.813 -4.655 H10 6F2 52 6F2 H11 H11 H 0 1 N N N -8.440 28.931 -2.581 -2.646 -2.645 -3.572 H11 6F2 53 6F2 H131 H131 H 0 0 N N N -4.694 28.540 -2.386 -2.261 -2.970 0.063 H131 6F2 54 6F2 H132 H132 H 0 0 N N N -6.167 27.540 -2.620 -2.152 -3.808 -1.504 H132 6F2 55 6F2 H15 H15 H 0 1 N N N -3.903 29.895 -4.412 0.060 -2.735 1.061 H15 6F2 56 6F2 H34 H34 H 0 1 N N N -7.427 29.757 -6.872 2.289 -1.878 -2.511 H34 6F2 57 6F2 H20 H20 H 0 1 N N N -4.259 30.857 -10.445 4.910 -3.890 2.332 H20 6F2 58 6F2 H23 H23 H 0 1 N N N -1.739 34.063 -7.600 5.844 0.885 1.604 H23 6F2 59 6F2 H26 H26 H 0 1 N N N -0.740 35.537 -6.214 6.065 3.271 1.068 H26 6F2 60 6F2 H281 H281 H 0 0 N N N 0.514 37.230 -2.972 6.465 5.989 -0.726 H281 6F2 61 6F2 H282 H282 H 0 0 N N N 1.286 36.682 -4.499 5.037 6.779 -0.015 H282 6F2 62 6F2 H283 H283 H 0 0 N N N -0.105 37.818 -4.552 6.188 5.912 1.031 H283 6F2 63 6F2 H311 H311 H 0 0 N N N -2.549 33.540 -1.515 1.283 2.839 -0.847 H311 6F2 64 6F2 H312 H312 H 0 0 N N N -3.798 33.376 -2.796 1.966 3.282 -2.430 H312 6F2 65 6F2 H313 H313 H 0 0 N N N -2.407 32.240 -2.747 2.319 1.687 -1.723 H313 6F2 66 # 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 6F2 C01 N02 SING N N 1 6F2 N02 C03 SING N N 2 6F2 N02 C38 SING N N 3 6F2 C03 C04 SING N N 4 6F2 C04 N05 SING N N 5 6F2 N05 C06 SING N N 6 6F2 N05 C37 SING N N 7 6F2 C06 O07 DOUB N N 8 6F2 C06 C08 SING N N 9 6F2 C08 C09 SING Y N 10 6F2 C08 C36 DOUB Y N 11 6F2 C09 C10 DOUB Y N 12 6F2 C10 C11 SING Y N 13 6F2 C11 C12 DOUB Y N 14 6F2 C12 C13 SING N N 15 6F2 C12 C36 SING Y N 16 6F2 C13 N14 SING N N 17 6F2 N14 C15 SING Y N 18 6F2 N14 N35 SING Y N 19 6F2 C15 C16 DOUB Y N 20 6F2 C16 C17 SING N N 21 6F2 C16 C34 SING Y N 22 6F2 C17 C18 SING Y N 23 6F2 C17 C33 DOUB Y N 24 6F2 C18 CL SING N N 25 6F2 C18 C20 DOUB Y N 26 6F2 C20 N21 SING Y N 27 6F2 N21 C22 DOUB Y N 28 6F2 C22 N23 SING Y N 29 6F2 C22 C33 SING Y N 30 6F2 N23 C24 SING Y N 31 6F2 C24 C25 SING N N 32 6F2 C24 N32 DOUB Y N 33 6F2 C25 C26 DOUB Y N 34 6F2 C25 C30 SING Y N 35 6F2 C26 N27 SING Y N 36 6F2 N27 C28 SING N N 37 6F2 N27 N29 SING Y N 38 6F2 N29 C30 DOUB Y N 39 6F2 C30 C31 SING N N 40 6F2 N32 C33 SING Y N 41 6F2 C34 N35 DOUB Y N 42 6F2 C37 C38 SING N N 43 6F2 C01 H011 SING N N 44 6F2 C01 H012 SING N N 45 6F2 C01 H013 SING N N 46 6F2 C03 H031 SING N N 47 6F2 C03 H032 SING N N 48 6F2 C38 H381 SING N N 49 6F2 C38 H382 SING N N 50 6F2 C04 H041 SING N N 51 6F2 C04 H042 SING N N 52 6F2 C37 H371 SING N N 53 6F2 C37 H372 SING N N 54 6F2 C09 H09 SING N N 55 6F2 C36 H36 SING N N 56 6F2 C10 H10 SING N N 57 6F2 C11 H11 SING N N 58 6F2 C13 H131 SING N N 59 6F2 C13 H132 SING N N 60 6F2 C15 H15 SING N N 61 6F2 C34 H34 SING N N 62 6F2 C20 H20 SING N N 63 6F2 N23 H23 SING N N 64 6F2 C26 H26 SING N N 65 6F2 C28 H281 SING N N 66 6F2 C28 H282 SING N N 67 6F2 C28 H283 SING N N 68 6F2 C31 H311 SING N N 69 6F2 C31 H312 SING N N 70 6F2 C31 H313 SING N N 71 # 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 6F2 InChI InChI 1.03 "InChI=1S/C27H28ClN9O/c1-17-21(16-35(3)33-17)25-31-24-23(22(28)13-29-26(24)32-25)20-12-30-37(15-20)14-18-5-4-6-19(11-18)27(38)36-9-7-34(2)8-10-36/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,29,31,32)" 6F2 InChIKey InChI 1.03 MBQJFWXFLPQAID-UHFFFAOYSA-N 6F2 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2" 6F2 SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2" 6F2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C" 6F2 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C" # 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 6F2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6F2 "Create component" 2015-07-24 EBI 6F2 "Initial release" 2015-09-02 RCSB #