data_QQM # _chem_comp.id QQM _chem_comp.name "N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 F N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-09 _chem_comp.pdbx_modified_date 2020-04-17 _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 489.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QQM _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 6V6O _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 QQM C10 C1 C 0 1 Y N N -37.195 10.267 -6.753 -2.698 -3.440 -1.624 C10 QQM 1 QQM C14 C2 C 0 1 Y N N -36.789 9.229 -4.342 -3.746 -1.844 -0.168 C14 QQM 2 QQM C01 C3 C 0 1 Y N N -35.688 10.270 -4.066 -4.683 -2.805 0.208 C01 QQM 3 QQM C04 C4 C 0 1 Y N N -35.342 11.300 -5.138 -4.623 -4.073 -0.333 C04 QQM 4 QQM C07 C5 C 0 1 Y N N -36.092 11.297 -6.483 -3.632 -4.392 -1.248 C07 QQM 5 QQM C12 C6 C 0 1 Y N N -37.546 9.238 -5.674 -2.751 -2.169 -1.089 C12 QQM 6 QQM C15 C7 C 0 1 Y N N -37.176 8.161 -3.239 -3.806 -0.481 0.410 C15 QQM 7 QQM C16 C8 C 0 1 Y N N -37.281 6.785 -3.405 -2.727 0.330 0.712 C16 QQM 8 QQM C17 C9 C 0 1 Y N N -37.754 7.236 -1.321 -4.597 1.364 1.221 C17 QQM 9 QQM C18 C10 C 0 1 N N N -38.154 7.048 0.134 -5.572 2.408 1.700 C18 QQM 10 QQM C19 C11 C 0 1 N N N -36.898 6.854 1.062 -6.574 2.720 0.587 C19 QQM 11 QQM C20 C12 C 0 1 N N N -37.391 6.829 2.516 -7.564 3.780 1.074 C20 QQM 12 QQM C21 C13 C 0 1 Y N N -37.628 3.682 -5.905 0.913 0.603 -0.197 C21 QQM 13 QQM C22 C14 C 0 1 Y N N -37.783 4.628 -4.731 -0.422 0.946 -0.038 C22 QQM 14 QQM C23 C15 C 0 1 Y N N -37.043 5.916 -4.674 -1.298 0.011 0.522 C23 QQM 15 QQM C24 C16 C 0 1 Y N N -36.131 6.313 -5.798 -0.783 -1.238 0.900 C24 QQM 16 QQM C25 C17 C 0 1 Y N N -35.971 5.371 -6.981 0.556 -1.497 0.707 C25 QQM 17 QQM C26 C18 C 0 1 Y N N -41.234 0.652 -2.898 5.882 0.673 -0.894 C26 QQM 18 QQM C27 C19 C 0 1 Y N N -41.378 0.284 -4.404 5.330 1.553 -1.806 C27 QQM 19 QQM C28 C20 C 0 1 Y N N -40.398 0.867 -5.440 3.974 1.836 -1.765 C28 QQM 20 QQM C29 C21 C 0 1 Y N N -39.276 1.827 -4.977 3.167 1.234 -0.802 C29 QQM 21 QQM C30 C22 C 0 1 Y N N -40.123 1.585 -2.438 5.081 0.071 0.067 C30 QQM 22 QQM C31 C23 C 0 1 N N N -41.526 -0.514 -7.162 4.319 3.282 -3.622 C31 QQM 23 QQM C32 C24 C 0 1 Y N N -39.151 2.158 -3.508 3.722 0.352 0.113 C32 QQM 24 QQM C33 C25 C 0 1 N N N -39.274 3.100 -0.481 6.892 -0.620 1.448 C33 QQM 25 QQM C34 C26 C 0 1 N N N -39.237 3.406 1.032 7.459 -1.524 2.512 C34 QQM 26 QQM C35 C27 C 0 1 N N N -38.624 2.307 1.808 8.882 -1.079 2.855 C35 QQM 27 QQM F36 F1 F 0 1 N N N -35.770 12.230 -7.470 -3.576 -5.635 -1.774 F36 QQM 28 QQM N02 N1 N 0 1 Y N N -37.629 6.243 -2.223 -3.253 1.494 1.224 N02 QQM 29 QQM N05 N2 N 0 1 Y N N -37.461 8.427 -1.965 -4.922 0.199 0.734 N05 QQM 30 QQM N08 N3 N 0 1 Y N N -36.718 4.087 -7.022 1.355 -0.591 0.175 N08 QQM 31 QQM N11 N4 N 0 1 N N N -38.372 2.349 -5.985 1.797 1.519 -0.758 N11 QQM 32 QQM N13 N5 N 0 1 N N N -40.004 1.941 -0.983 5.642 -0.824 0.986 N13 QQM 33 QQM O03 O1 O 0 1 N N N -37.124 8.080 3.129 -8.500 4.071 0.033 O03 QQM 34 QQM O06 O2 O 0 1 N N N -40.512 0.542 -6.842 3.432 2.702 -2.663 O06 QQM 35 QQM O09 O3 O 0 1 N N N -38.695 3.852 -1.234 7.560 0.291 1.008 O09 QQM 36 QQM H1 H1 H 0 1 N N N -37.720 10.267 -7.697 -1.925 -3.694 -2.334 H1 QQM 37 QQM H2 H2 H 0 1 N N N -35.165 10.271 -3.121 -5.455 -2.558 0.922 H2 QQM 38 QQM H3 H3 H 0 1 N N N -34.570 12.032 -4.953 -5.348 -4.818 -0.042 H3 QQM 39 QQM H4 H4 H 0 1 N N N -38.330 8.517 -5.853 -2.022 -1.428 -1.383 H4 QQM 40 QQM H5 H5 H 0 1 N N N -38.711 7.936 0.468 -6.105 2.033 2.574 H5 QQM 41 QQM H6 H6 H 0 1 N N N -38.798 6.160 0.215 -5.031 3.316 1.967 H6 QQM 42 QQM H7 H7 H 0 1 N N N -36.396 5.905 0.820 -6.041 3.095 -0.287 H7 QQM 43 QQM H8 H8 H 0 1 N N N -36.194 7.687 0.919 -7.115 1.812 0.320 H8 QQM 44 QQM H9 H9 H 0 1 N N N -38.474 6.637 2.532 -8.097 3.405 1.947 H9 QQM 45 QQM H10 H10 H 0 1 N N N -36.869 6.032 3.066 -7.023 4.688 1.340 H10 QQM 46 QQM H11 H11 H 0 1 N N N -38.444 4.361 -3.920 -0.778 1.919 -0.342 H11 QQM 47 QQM H12 H12 H 0 1 N N N -35.598 7.252 -5.767 -1.428 -1.987 1.336 H12 QQM 48 QQM H13 H13 H 0 1 N N N -35.312 5.636 -7.794 0.959 -2.457 0.996 H13 QQM 49 QQM H14 H14 H 0 1 N N N -41.926 0.243 -2.176 6.938 0.451 -0.932 H14 QQM 50 QQM H15 H15 H 0 1 N N N -42.167 -0.381 -4.723 5.955 2.020 -2.552 H15 QQM 51 QQM H16 H16 H 0 1 N N N -41.540 -0.692 -8.247 3.760 3.951 -4.276 H16 QQM 52 QQM H17 H17 H 0 1 N N N -41.262 -1.446 -6.641 5.095 3.845 -3.104 H17 QQM 53 QQM H18 H18 H 0 1 N N N -42.521 -0.179 -6.832 4.778 2.492 -4.216 H18 QQM 54 QQM H19 H19 H 0 1 N N N -38.357 2.817 -3.189 3.099 -0.117 0.860 H19 QQM 55 QQM H20 H20 H 0 1 N N N -38.652 4.323 1.194 6.836 -1.470 3.405 H20 QQM 56 QQM H21 H21 H 0 1 N N N -40.266 3.560 1.388 7.478 -2.550 2.144 H21 QQM 57 QQM H22 H22 H 0 1 N N N -38.620 2.570 2.876 9.505 -1.133 1.962 H22 QQM 58 QQM H23 H23 H 0 1 N N N -39.205 1.385 1.659 8.862 -0.053 3.223 H23 QQM 59 QQM H24 H24 H 0 1 N N N -37.591 2.148 1.466 9.292 -1.733 3.625 H24 QQM 60 QQM H25 H25 H 0 1 N N N -37.771 5.269 -2.045 -2.751 2.265 1.531 H25 QQM 61 QQM H27 H27 H 0 1 N N N -38.223 1.790 -6.801 1.464 2.355 -1.119 H27 QQM 62 QQM H28 H28 H 0 1 N N N -40.454 1.346 -0.317 5.132 -1.591 1.290 H28 QQM 63 QQM H29 H29 H 0 1 N N N -37.429 8.064 4.028 -9.159 4.737 0.273 H29 QQM 64 # # 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 QQM F36 C07 SING N N 1 QQM C31 O06 SING N N 2 QQM N08 C25 DOUB Y N 3 QQM N08 C21 SING Y N 4 QQM C25 C24 SING Y N 5 QQM O06 C28 SING N N 6 QQM C10 C07 DOUB Y N 7 QQM C10 C12 SING Y N 8 QQM C07 C04 SING Y N 9 QQM N11 C21 SING N N 10 QQM N11 C29 SING N N 11 QQM C21 C22 DOUB Y N 12 QQM C24 C23 DOUB Y N 13 QQM C12 C14 DOUB Y N 14 QQM C28 C29 DOUB Y N 15 QQM C28 C27 SING Y N 16 QQM C04 C01 DOUB Y N 17 QQM C29 C32 SING Y N 18 QQM C22 C23 SING Y N 19 QQM C23 C16 SING N N 20 QQM C27 C26 DOUB Y N 21 QQM C14 C01 SING Y N 22 QQM C14 C15 SING N N 23 QQM C32 C30 DOUB Y N 24 QQM C16 C15 DOUB Y N 25 QQM C16 N02 SING Y N 26 QQM C15 N05 SING Y N 27 QQM C26 C30 SING Y N 28 QQM C30 N13 SING N N 29 QQM N02 C17 SING Y N 30 QQM N05 C17 DOUB Y N 31 QQM C17 C18 SING N N 32 QQM O09 C33 DOUB N N 33 QQM N13 C33 SING N N 34 QQM C33 C34 SING N N 35 QQM C18 C19 SING N N 36 QQM C34 C35 SING N N 37 QQM C19 C20 SING N N 38 QQM C20 O03 SING N N 39 QQM C10 H1 SING N N 40 QQM C01 H2 SING N N 41 QQM C04 H3 SING N N 42 QQM C12 H4 SING N N 43 QQM C18 H5 SING N N 44 QQM C18 H6 SING N N 45 QQM C19 H7 SING N N 46 QQM C19 H8 SING N N 47 QQM C20 H9 SING N N 48 QQM C20 H10 SING N N 49 QQM C22 H11 SING N N 50 QQM C24 H12 SING N N 51 QQM C25 H13 SING N N 52 QQM C26 H14 SING N N 53 QQM C27 H15 SING N N 54 QQM C31 H16 SING N N 55 QQM C31 H17 SING N N 56 QQM C31 H18 SING N N 57 QQM C32 H19 SING N N 58 QQM C34 H20 SING N N 59 QQM C34 H21 SING N N 60 QQM C35 H22 SING N N 61 QQM C35 H23 SING N N 62 QQM C35 H24 SING N N 63 QQM N02 H25 SING N N 64 QQM N11 H27 SING N N 65 QQM N13 H28 SING N N 66 QQM O03 H29 SING N N 67 # # 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 QQM SMILES ACDLabs 12.01 "c4c(ccc(c1nc(CCCO)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c4)F" QQM InChI InChI 1.03 "InChI=1S/C27H28FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h6-13,15-16,34H,3-5,14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)" QQM InChIKey InChI 1.03 QQVFPBLJZZDHSS-UHFFFAOYSA-N QQM SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(CCCO)nc3c4ccc(F)cc4)c1" QQM SMILES CACTVS 3.385 "CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(CCCO)nc3c4ccc(F)cc4)c1" QQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)CCCO)c4ccc(cc4)F)OC" QQM SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)CCCO)c4ccc(cc4)F)OC" # # 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 QQM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide" QQM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[[4-[4-(4-fluorophenyl)-2-(3-oxidanylpropyl)-1~{H}-imidazol-5-yl]pyridin-2-yl]amino]-4-methoxy-phenyl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QQM "Create component" 2019-12-09 RCSB QQM "Initial release" 2020-04-22 RCSB ##