data_6S1 # _chem_comp.id 6S1 _chem_comp.name "3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-09 _chem_comp.pdbx_modified_date 2016-06-24 _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 432.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6S1 _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 5KCV _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 6S1 C5 C1 C 0 1 Y N N -11.893 0.298 -16.455 2.305 -2.411 -0.075 C5 6S1 1 6S1 C8 C2 C 0 1 Y N N -9.184 -0.525 -16.676 0.746 -0.126 -0.123 C8 6S1 2 6S1 C3 C3 C 0 1 N N N -14.357 1.418 -17.973 4.865 -4.481 0.888 C3 6S1 3 6S1 C6 C4 C 0 1 Y N N -11.500 -0.985 -16.164 1.495 -2.151 -1.166 C6 6S1 4 6S1 C1 C5 C 0 1 N N N -13.272 0.654 -16.271 3.155 -3.655 -0.050 C1 6S1 5 6S1 C17 C6 C 0 1 Y N N -6.176 -1.600 -17.951 -1.764 2.448 -0.155 C17 6S1 6 6S1 C14 C7 C 0 1 Y N N -7.989 -2.918 -12.190 4.441 3.520 -0.303 C14 6S1 7 6S1 C9 C8 C 0 1 Y N N -9.555 0.758 -17.010 1.564 -0.387 0.968 C9 6S1 8 6S1 C4 C9 C 0 1 N N N -14.218 0.051 -17.303 3.435 -4.181 1.368 C4 6S1 9 6S1 C13 C10 C 0 1 Y N N -7.218 -3.543 -14.336 2.320 3.735 0.583 C13 6S1 10 6S1 C7 C11 C 0 1 Y N N -10.196 -1.387 -16.286 0.715 -1.011 -1.192 C7 6S1 11 6S1 C2 C12 C 0 1 N N N -13.751 1.998 -16.764 4.663 -3.374 -0.159 C2 6S1 12 6S1 C18 C13 C 0 1 Y N N -7.311 -0.921 -18.013 -1.424 1.082 -0.112 C18 6S1 13 6S1 N1 N1 N 0 1 N N N -13.686 0.455 -14.887 2.679 -4.690 -0.978 N1 6S1 14 6S1 C10 C14 C 0 1 Y N N -10.881 1.159 -16.881 2.341 -1.529 0.989 C10 6S1 15 6S1 N2 N2 N 0 1 Y N N -7.937 -1.030 -16.844 -0.044 1.031 -0.146 N2 6S1 16 6S1 N6 N3 N 0 1 Y N N -7.668 -0.261 -19.118 -2.368 0.159 -0.051 N6 6S1 17 6S1 C21 C15 C 0 1 Y N N -6.869 -0.214 -20.192 -3.653 0.487 -0.029 C21 6S1 18 6S1 C22 C16 C 0 1 Y N N -7.274 0.528 -21.299 -4.676 -0.583 0.045 C22 6S1 19 6S1 C23 C17 C 0 1 Y N N -8.092 1.646 -21.084 -4.288 -1.921 0.086 C23 6S1 20 6S1 C24 C18 C 0 1 Y N N -8.513 2.417 -22.158 -5.245 -2.913 0.156 C24 6S1 21 6S1 C25 C19 C 0 1 Y N N -8.107 2.113 -23.460 -6.588 -2.581 0.184 C25 6S1 22 6S1 C26 C20 C 0 1 Y N N -7.289 1.003 -23.664 -6.979 -1.255 0.144 C26 6S1 23 6S1 C27 C21 C 0 1 Y N N -6.867 0.203 -22.601 -6.031 -0.255 0.080 C27 6S1 24 6S1 C20 C22 C 0 1 Y N N -5.651 -0.907 -20.154 -4.058 1.823 -0.069 C20 6S1 25 6S1 C19 C23 C 0 1 Y N N -5.329 -1.602 -18.992 -3.116 2.814 -0.138 C19 6S1 26 6S1 N5 N4 N 0 1 Y N N -6.108 -2.182 -16.748 -0.609 3.152 -0.213 N5 6S1 27 6S1 C11 C24 C 0 1 Y N N -7.190 -1.838 -16.062 0.410 2.325 -0.208 C11 6S1 28 6S1 C12 C25 C 0 1 Y N N -7.443 -2.241 -14.801 1.829 2.726 -0.262 C12 6S1 29 6S1 C16 C26 C 0 1 Y N N -7.936 -1.300 -13.911 2.712 2.104 -1.151 C16 6S1 30 6S1 C15 C27 C 0 1 Y N N -8.200 -1.603 -12.593 4.033 2.516 -1.162 C15 6S1 31 6S1 N4 N5 N 0 1 Y N N -7.498 -3.895 -13.083 3.593 4.091 0.531 N4 6S1 32 6S1 N3 N6 N 0 1 N N N -6.750 -4.450 -15.185 1.465 4.362 1.475 N3 6S1 33 6S1 H1 H1 H 0 1 N N N -13.762 1.543 -18.890 5.631 -4.248 1.628 H1 6S1 34 6S1 H2 H2 H 0 1 N N N -15.394 1.733 -18.163 4.981 -5.475 0.456 H2 6S1 35 6S1 H3 H3 H 0 1 N N N -12.240 -1.697 -15.830 1.472 -2.839 -1.997 H3 6S1 36 6S1 H4 H4 H 0 1 N N N -8.206 -3.198 -11.170 5.472 3.840 -0.313 H4 6S1 37 6S1 H5 H5 H 0 1 N N N -8.815 1.455 -17.373 1.594 0.302 1.799 H5 6S1 38 6S1 H6 H6 H 0 1 N N N -15.155 -0.339 -16.879 2.864 -5.073 1.623 H6 6S1 39 6S1 H7 H7 H 0 1 N N N -13.756 -0.717 -17.941 3.385 -3.410 2.137 H7 6S1 40 6S1 H8 H8 H 0 1 N N N -9.947 -2.416 -16.070 0.083 -0.808 -2.044 H8 6S1 41 6S1 H9 H9 H 0 1 N N N -12.934 2.703 -16.978 4.948 -2.382 0.193 H9 6S1 42 6S1 H10 H10 H 0 1 N N N -14.481 2.476 -16.094 5.082 -3.614 -1.136 H10 6S1 43 6S1 H11 H11 H 0 1 N N N -13.017 0.877 -14.275 2.532 -4.308 -1.900 H11 6S1 44 6S1 H12 H12 H 0 1 N N N -14.582 0.876 -14.743 3.318 -5.470 -1.007 H12 6S1 45 6S1 H14 H14 H 0 1 N N N -11.138 2.180 -17.121 2.978 -1.732 1.837 H14 6S1 46 6S1 H15 H15 H 0 1 N N N -8.395 1.908 -20.081 -3.240 -2.181 0.064 H15 6S1 47 6S1 H16 H16 H 0 1 N N N -9.162 3.262 -21.986 -4.945 -3.950 0.188 H16 6S1 48 6S1 H17 H17 H 0 1 N N N -8.421 2.726 -24.292 -7.333 -3.361 0.238 H17 6S1 49 6S1 H18 H18 H 0 1 N N N -6.975 0.756 -24.667 -8.029 -1.002 0.166 H18 6S1 50 6S1 H19 H19 H 0 1 N N N -6.235 -0.655 -22.779 -6.337 0.780 0.048 H19 6S1 51 6S1 H20 H20 H 0 1 N N N -4.982 -0.902 -21.002 -5.109 2.072 -0.051 H20 6S1 52 6S1 H21 H21 H 0 1 N N N -4.397 -2.143 -18.928 -3.408 3.853 -0.170 H21 6S1 53 6S1 H22 H22 H 0 1 N N N -8.119 -0.295 -14.262 2.370 1.321 -1.812 H22 6S1 54 6S1 H23 H23 H 0 1 N N N -8.555 -0.852 -11.903 4.741 2.056 -1.837 H23 6S1 55 6S1 H24 H24 H 0 1 N N N -6.671 -5.332 -14.721 1.780 5.113 2.002 H24 6S1 56 6S1 H25 H25 H 0 1 N N N -7.377 -4.536 -15.960 0.552 4.050 1.573 H25 6S1 57 # 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 6S1 C26 C25 DOUB Y N 1 6S1 C26 C27 SING Y N 2 6S1 C25 C24 SING Y N 3 6S1 C27 C22 DOUB Y N 4 6S1 C24 C23 DOUB Y N 5 6S1 C22 C23 SING Y N 6 6S1 C22 C21 SING N N 7 6S1 C21 C20 DOUB Y N 8 6S1 C21 N6 SING Y N 9 6S1 C20 C19 SING Y N 10 6S1 N6 C18 DOUB Y N 11 6S1 C19 C17 DOUB Y N 12 6S1 C18 C17 SING Y N 13 6S1 C18 N2 SING Y N 14 6S1 C3 C4 SING N N 15 6S1 C3 C2 SING N N 16 6S1 C17 N5 SING Y N 17 6S1 C4 C1 SING N N 18 6S1 C9 C10 DOUB Y N 19 6S1 C9 C8 SING Y N 20 6S1 C10 C5 SING Y N 21 6S1 N2 C8 SING N N 22 6S1 N2 C11 SING Y N 23 6S1 C2 C1 SING N N 24 6S1 N5 C11 DOUB Y N 25 6S1 C8 C7 DOUB Y N 26 6S1 C5 C1 SING N N 27 6S1 C5 C6 DOUB Y N 28 6S1 C7 C6 SING Y N 29 6S1 C1 N1 SING N N 30 6S1 C11 C12 SING N N 31 6S1 N3 C13 SING N N 32 6S1 C12 C13 DOUB Y N 33 6S1 C12 C16 SING Y N 34 6S1 C13 N4 SING Y N 35 6S1 C16 C15 DOUB Y N 36 6S1 N4 C14 DOUB Y N 37 6S1 C15 C14 SING Y N 38 6S1 C3 H1 SING N N 39 6S1 C3 H2 SING N N 40 6S1 C6 H3 SING N N 41 6S1 C14 H4 SING N N 42 6S1 C9 H5 SING N N 43 6S1 C4 H6 SING N N 44 6S1 C4 H7 SING N N 45 6S1 C7 H8 SING N N 46 6S1 C2 H9 SING N N 47 6S1 C2 H10 SING N N 48 6S1 N1 H11 SING N N 49 6S1 N1 H12 SING N N 50 6S1 C10 H14 SING N N 51 6S1 C23 H15 SING N N 52 6S1 C24 H16 SING N N 53 6S1 C25 H17 SING N N 54 6S1 C26 H18 SING N N 55 6S1 C27 H19 SING N N 56 6S1 C20 H20 SING N N 57 6S1 C19 H21 SING N N 58 6S1 C16 H22 SING N N 59 6S1 C15 H23 SING N N 60 6S1 N3 H24 SING N N 61 6S1 N3 H25 SING N N 62 # 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 6S1 InChI InChI 1.03 "InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)" 6S1 InChIKey InChI 1.03 HNFMVVHMKGFCMB-UHFFFAOYSA-N 6S1 SMILES_CANONICAL CACTVS 3.385 "Nc1ncccc1c2nc3ccc(nc3n2c4ccc(cc4)C5(N)CCC5)c6ccccc6" 6S1 SMILES CACTVS 3.385 "Nc1ncccc1c2nc3ccc(nc3n2c4ccc(cc4)C5(N)CCC5)c6ccccc6" 6S1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)C6(CCC6)N" 6S1 SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)C6(CCC6)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 6S1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-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 6S1 "Create component" 2016-06-09 RCSB 6S1 "Initial release" 2016-06-29 RCSB #