data_Q6Y # _chem_comp.id Q6Y _chem_comp.name "~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H33 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-31 _chem_comp.pdbx_modified_date 2016-12-09 _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 475.586 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q6Y _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 5M96 _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 Q6Y C1 C1 C 0 1 Y N N -20.949 24.373 3.955 2.683 -1.652 0.199 C1 Q6Y 1 Q6Y C2 C2 C 0 1 Y N N -20.999 25.025 2.766 2.772 -2.766 -0.567 C2 Q6Y 2 Q6Y C11 C3 C 0 1 N N N -24.689 23.256 4.132 -0.808 -1.972 1.620 C11 Q6Y 3 Q6Y C13 C4 C 0 1 N N N -19.024 25.359 5.109 3.624 0.513 -0.119 C13 Q6Y 4 Q6Y C14 C5 C 0 1 Y N N -17.857 25.126 6.046 4.794 1.416 -0.141 C14 Q6Y 5 Q6Y C16 C6 C 0 1 Y N N -16.736 25.973 6.060 4.666 2.749 -0.547 C16 Q6Y 6 Q6Y C18 C7 C 0 1 Y N N -15.796 24.701 7.816 6.914 3.053 -0.180 C18 Q6Y 7 Q6Y C20 C8 C 0 1 Y N N -17.892 24.076 6.984 6.060 0.964 0.249 C20 Q6Y 8 Q6Y C21 C9 C 0 1 N N N -14.646 24.461 8.785 8.106 3.974 -0.202 C21 Q6Y 9 Q6Y C23 C10 C 0 1 N N N -26.491 23.062 5.762 -1.283 0.051 0.378 C23 Q6Y 10 Q6Y C24 C11 C 0 1 N N N -26.951 23.408 7.201 -2.222 0.661 -0.668 C24 Q6Y 11 Q6Y C26 C12 C 0 1 N N S -25.656 25.593 7.028 -4.108 -0.652 0.378 C26 Q6Y 12 Q6Y C27 C13 C 0 1 N N N -25.315 25.221 5.558 -3.095 -1.211 1.383 C27 Q6Y 13 Q6Y C28 C14 C 0 1 N N N -24.412 25.451 7.946 -4.286 -1.642 -0.775 C28 Q6Y 14 Q6Y C29 C15 C 0 1 N N N -27.921 25.562 7.974 -4.363 1.732 -0.135 C29 Q6Y 15 Q6Y C30 C16 C 0 1 N N N -29.218 24.891 8.418 -5.799 1.651 0.317 C30 Q6Y 16 Q6Y N3 N1 N 0 1 Y N N -22.126 25.086 2.083 1.723 -3.639 -0.646 N3 Q6Y 17 Q6Y C4 C17 C 0 1 Y N N -23.251 24.587 2.502 0.567 -3.400 0.049 C4 Q6Y 18 Q6Y C5 C18 C 0 1 Y N N -23.339 23.846 3.769 0.458 -2.246 0.851 C5 Q6Y 19 Q6Y C6 C19 C 0 1 Y N N -22.193 23.727 4.479 1.505 -1.383 0.924 C6 Q6Y 20 Q6Y C7 C20 C 0 1 Y N N -22.336 25.674 0.923 1.546 -4.812 -1.327 C7 Q6Y 21 Q6Y C8 C21 C 0 1 Y N N -23.631 25.543 0.556 0.304 -5.259 -1.038 C8 Q6Y 22 Q6Y N9 N2 N 0 1 Y N N -24.167 24.803 1.661 -0.276 -4.393 -0.204 N9 Q6Y 23 Q6Y C10 C22 C 0 1 N N N -22.139 22.974 5.804 1.409 -0.147 1.781 C10 Q6Y 24 Q6Y N12 N3 N 0 1 N N N -19.818 24.326 4.725 3.769 -0.768 0.275 N12 Q6Y 25 Q6Y O15 O1 O 0 1 N N N -19.225 26.509 4.738 2.532 0.925 -0.457 O15 Q6Y 26 Q6Y N17 N4 N 0 1 Y N N -15.733 25.733 6.937 5.738 3.521 -0.551 N17 Q6Y 27 Q6Y N19 N5 N 0 1 Y N N -16.867 23.875 7.841 7.078 1.805 0.215 N19 Q6Y 28 Q6Y N22 N6 N 0 1 N N N -25.214 23.740 5.435 -1.771 -1.284 0.750 N22 Q6Y 29 Q6Y N25 N7 N 0 1 N N N -26.891 24.874 7.400 -3.595 0.625 -0.142 N25 Q6Y 30 Q6Y O31 O2 O 0 1 N N N -27.862 26.774 8.172 -3.899 2.794 -0.493 O31 Q6Y 31 Q6Y C32 C23 C 0 1 N N N -29.504 25.149 9.927 -6.328 3.058 0.646 C32 Q6Y 32 Q6Y C33 C24 C 0 1 N N N -31.041 25.231 10.034 -7.513 3.317 -0.306 C33 Q6Y 33 Q6Y C34 C25 C 0 1 N N N -31.414 26.014 8.753 -8.004 1.901 -0.696 C34 Q6Y 34 Q6Y C35 C26 C 0 1 N N N -30.466 25.455 7.662 -6.681 1.105 -0.824 C35 Q6Y 35 Q6Y H1 H1 H 0 1 N N N -20.110 25.497 2.376 3.677 -2.966 -1.120 H1 Q6Y 36 Q6Y H2 H2 H 0 1 N N N -25.409 23.524 3.345 -1.237 -2.914 1.962 H2 Q6Y 37 Q6Y H3 H3 H 0 1 N N N -24.589 22.162 4.181 -0.582 -1.343 2.481 H3 Q6Y 38 Q6Y H4 H4 H 0 1 N N N -16.675 26.808 5.377 3.707 3.140 -0.853 H4 Q6Y 39 Q6Y H5 H5 H 0 1 N N N -18.751 23.422 7.019 6.202 -0.057 0.574 H5 Q6Y 40 Q6Y H6 H6 H 0 1 N N N -13.865 25.218 8.623 8.592 3.915 -1.176 H6 Q6Y 41 Q6Y H7 H7 H 0 1 N N N -15.016 24.532 9.818 7.779 4.997 -0.020 H7 Q6Y 42 Q6Y H8 H8 H 0 1 N N N -14.226 23.459 8.614 8.811 3.674 0.574 H8 Q6Y 43 Q6Y H9 H9 H 0 1 N N N -27.264 23.387 5.050 -0.279 -0.031 -0.038 H9 Q6Y 44 Q6Y H10 H10 H 0 1 N N N -26.352 21.974 5.681 -1.260 0.689 1.262 H10 Q6Y 45 Q6Y H11 H11 H 0 1 N N N -27.984 23.060 7.349 -1.932 1.694 -0.863 H11 Q6Y 46 Q6Y H12 H12 H 0 1 N N N -26.289 22.912 7.927 -2.168 0.083 -1.590 H12 Q6Y 47 Q6Y H13 H13 H 0 1 N N N -25.903 26.665 7.018 -5.065 -0.489 0.872 H13 Q6Y 48 Q6Y H14 H14 H 0 1 N N N -24.356 25.679 5.276 -3.046 -0.555 2.253 H14 Q6Y 49 Q6Y H15 H15 H 0 1 N N N -26.108 25.592 4.892 -3.404 -2.208 1.696 H15 Q6Y 50 Q6Y H16 H16 H 0 1 N N N -24.684 25.720 8.977 -3.326 -1.809 -1.263 H16 Q6Y 51 Q6Y H17 H17 H 0 1 N N N -24.055 24.411 7.921 -4.666 -2.587 -0.388 H17 Q6Y 52 Q6Y H18 H18 H 0 1 N N N -23.615 26.121 7.590 -4.994 -1.234 -1.497 H18 Q6Y 53 Q6Y H19 H19 H 0 1 N N N -29.151 23.807 8.243 -5.878 1.008 1.193 H19 Q6Y 54 Q6Y H20 H20 H 0 1 N N N -21.581 26.188 0.347 2.265 -5.292 -1.974 H20 Q6Y 55 Q6Y H21 H21 H 0 1 N N N -24.129 25.901 -0.333 -0.145 -6.164 -1.418 H21 Q6Y 56 Q6Y H22 H22 H 0 1 N N N -21.894 21.918 5.617 2.373 0.362 1.795 H22 Q6Y 57 Q6Y H23 H23 H 0 1 N N N -21.367 23.421 6.448 0.651 0.521 1.371 H23 Q6Y 58 Q6Y H24 H24 H 0 1 N N N -23.117 23.040 6.303 1.132 -0.430 2.797 H24 Q6Y 59 Q6Y H25 H25 H 0 1 N N N -19.542 23.419 5.044 4.624 -1.078 0.612 H25 Q6Y 60 Q6Y H27 H27 H 0 1 N N N -29.117 24.322 10.541 -6.665 3.097 1.682 H27 Q6Y 61 Q6Y H28 H28 H 0 1 N N N -29.043 26.093 10.252 -5.546 3.800 0.480 H28 Q6Y 62 Q6Y H29 H29 H 0 1 N N N -31.350 25.775 10.939 -8.303 3.866 0.208 H29 Q6Y 63 Q6Y H30 H30 H 0 1 N N N -31.495 24.229 10.036 -7.182 3.865 -1.188 H30 Q6Y 64 Q6Y H31 H31 H 0 1 N N N -31.249 27.092 8.895 -8.633 1.480 0.088 H31 Q6Y 65 Q6Y H32 H32 H 0 1 N N N -32.465 25.837 8.482 -8.537 1.925 -1.646 H32 Q6Y 66 Q6Y H33 H33 H 0 1 N N N -30.164 26.256 6.972 -6.215 1.293 -1.791 H33 Q6Y 67 Q6Y H34 H34 H 0 1 N N N -30.965 24.653 7.097 -6.863 0.039 -0.688 H34 Q6Y 68 # 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 Q6Y C8 C7 DOUB Y N 1 Q6Y C8 N9 SING Y N 2 Q6Y C7 N3 SING Y N 3 Q6Y N9 C4 DOUB Y N 4 Q6Y N3 C4 SING Y N 5 Q6Y N3 C2 SING Y N 6 Q6Y C4 C5 SING Y N 7 Q6Y C2 C1 DOUB Y N 8 Q6Y C5 C11 SING N N 9 Q6Y C5 C6 DOUB Y N 10 Q6Y C1 C6 SING Y N 11 Q6Y C1 N12 SING N N 12 Q6Y C11 N22 SING N N 13 Q6Y C6 C10 SING N N 14 Q6Y N12 C13 SING N N 15 Q6Y O15 C13 DOUB N N 16 Q6Y C13 C14 SING N N 17 Q6Y N22 C27 SING N N 18 Q6Y N22 C23 SING N N 19 Q6Y C27 C26 SING N N 20 Q6Y C23 C24 SING N N 21 Q6Y C14 C16 DOUB Y N 22 Q6Y C14 C20 SING Y N 23 Q6Y C16 N17 SING Y N 24 Q6Y N17 C18 DOUB Y N 25 Q6Y C20 N19 DOUB Y N 26 Q6Y C26 N25 SING N N 27 Q6Y C26 C28 SING N N 28 Q6Y C24 N25 SING N N 29 Q6Y N25 C29 SING N N 30 Q6Y C35 C30 SING N N 31 Q6Y C35 C34 SING N N 32 Q6Y C18 N19 SING Y N 33 Q6Y C18 C21 SING N N 34 Q6Y C29 O31 DOUB N N 35 Q6Y C29 C30 SING N N 36 Q6Y C30 C32 SING N N 37 Q6Y C34 C33 SING N N 38 Q6Y C32 C33 SING N N 39 Q6Y C2 H1 SING N N 40 Q6Y C11 H2 SING N N 41 Q6Y C11 H3 SING N N 42 Q6Y C16 H4 SING N N 43 Q6Y C20 H5 SING N N 44 Q6Y C21 H6 SING N N 45 Q6Y C21 H7 SING N N 46 Q6Y C21 H8 SING N N 47 Q6Y C23 H9 SING N N 48 Q6Y C23 H10 SING N N 49 Q6Y C24 H11 SING N N 50 Q6Y C24 H12 SING N N 51 Q6Y C26 H13 SING N N 52 Q6Y C27 H14 SING N N 53 Q6Y C27 H15 SING N N 54 Q6Y C28 H16 SING N N 55 Q6Y C28 H17 SING N N 56 Q6Y C28 H18 SING N N 57 Q6Y C30 H19 SING N N 58 Q6Y C7 H20 SING N N 59 Q6Y C8 H21 SING N N 60 Q6Y C10 H22 SING N N 61 Q6Y C10 H23 SING N N 62 Q6Y C10 H24 SING N N 63 Q6Y N12 H25 SING N N 64 Q6Y C32 H27 SING N N 65 Q6Y C32 H28 SING N N 66 Q6Y C33 H29 SING N N 67 Q6Y C33 H30 SING N N 68 Q6Y C34 H31 SING N N 69 Q6Y C34 H32 SING N N 70 Q6Y C35 H33 SING N N 71 Q6Y C35 H34 SING N N 72 # 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 Q6Y InChI InChI 1.03 "InChI=1S/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/t17-/m0/s1" Q6Y InChIKey InChI 1.03 GMRCLEMCHGYDSY-KRWDZBQOSA-N Q6Y SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35" Q6Y SMILES CACTVS 3.385 "C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35" Q6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cn2ccnc2c1CN3CCN([C@H](C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)C" Q6Y SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cn2ccnc2c1CN3CCN(C(C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)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 Q6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q6Y "Create component" 2016-10-31 EBI Q6Y "Initial release" 2016-12-14 RCSB #