data_EW4 # _chem_comp.id EW4 _chem_comp.name "[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H39 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MTF9975 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 501.666 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EW4 _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 6CBY _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 EW4 C4 C1 C 0 1 Y N N -8.710 -11.884 24.187 -0.327 0.073 -0.819 C4 EW4 1 EW4 C5 C2 C 0 1 Y N N -8.675 -10.648 24.816 0.696 -0.586 -1.444 C5 EW4 2 EW4 C6 C3 C 0 1 N N N -7.190 -9.454 26.479 2.807 -1.736 -0.782 C6 EW4 3 EW4 N1 N1 N 0 1 Y N N -7.582 -10.597 25.640 1.574 -0.993 -0.507 N1 EW4 4 EW4 C7 C4 C 0 1 N N N -6.041 -8.642 25.892 3.955 -0.751 -1.011 C7 EW4 5 EW4 C8 C5 C 0 1 N N N -5.304 -7.744 26.881 5.214 -1.520 -1.421 C8 EW4 6 EW4 N2 N2 N 0 1 N N N -4.493 -6.297 24.985 6.603 0.175 -0.324 N2 EW4 7 EW4 C9 C6 C 0 1 N N N -4.113 -7.042 26.210 6.374 -0.536 -1.589 C9 EW4 8 EW4 C10 C7 C 0 1 N N R -3.351 -5.647 24.301 7.797 1.027 -0.407 C10 EW4 9 EW4 C11 C8 C 0 1 N N N -3.766 -4.281 23.828 7.958 1.802 0.883 C11 EW4 10 EW4 C12 C9 C 0 1 N N N -3.041 -3.267 23.346 7.868 1.199 2.025 C12 EW4 11 EW4 N3 N3 N 0 1 Y N N -13.125 -9.956 21.766 -4.804 0.350 0.584 N3 EW4 12 EW4 C13 C10 C 0 1 N N N -1.570 -3.160 23.095 7.603 -0.290 2.085 C13 EW4 13 EW4 C14 C11 C 0 1 N N N -0.597 -3.835 24.079 8.863 -1.030 1.631 C14 EW4 14 EW4 C15 C12 C 0 1 N N N -0.784 -5.346 24.116 8.891 -1.169 0.119 C15 EW4 15 EW4 N4 N4 N 0 1 Y N N -13.134 -7.837 21.007 -5.151 -1.777 0.929 N4 EW4 16 EW4 O O1 O 0 1 N N N -9.438 -13.316 22.473 -1.641 0.630 -2.663 O EW4 17 EW4 C3 C13 C 0 1 N N N -9.729 -12.387 23.224 -1.507 0.681 -1.455 C3 EW4 18 EW4 N N5 N 0 1 N N N -10.958 -11.833 23.204 -2.439 1.295 -0.699 N EW4 19 EW4 C2 C14 C 0 1 N N N -11.987 -12.188 22.217 -2.596 1.547 0.746 C2 EW4 20 EW4 C21 C15 C 0 1 N N N -11.727 -10.723 23.784 -3.708 1.992 -0.985 C21 EW4 21 EW4 C1 C16 C 0 1 N N N -12.866 -11.033 22.770 -4.107 1.633 0.460 C1 EW4 22 EW4 C24 C17 C 0 1 Y N N -13.818 -9.979 20.569 -6.146 0.130 0.382 C24 EW4 23 EW4 C25 C18 C 0 1 Y N N -14.411 -11.004 19.846 -7.236 0.923 0.031 C25 EW4 24 EW4 C26 C19 C 0 1 Y N N -15.001 -10.666 18.632 -8.468 0.345 -0.083 C26 EW4 25 EW4 C27 C20 C 0 1 N N N -15.590 -11.707 17.728 -9.650 1.199 -0.463 C27 EW4 26 EW4 N5 N6 N 0 1 Y N N -15.028 -9.393 18.182 -8.648 -0.949 0.132 N5 EW4 27 EW4 C28 C21 C 0 1 Y N N -14.463 -8.381 18.891 -7.653 -1.753 0.467 C28 EW4 28 EW4 N6 N7 N 0 1 N N N -14.552 -7.151 18.364 -7.895 -3.104 0.682 N6 EW4 29 EW4 C23 C22 C 0 1 Y N N -13.820 -8.657 20.121 -6.354 -1.242 0.607 C23 EW4 30 EW4 C22 C23 C 0 1 Y N N -12.741 -8.654 21.956 -4.242 -0.846 0.916 C22 EW4 31 EW4 C C24 C 0 1 N N N -14.151 -11.485 23.449 -4.811 2.769 1.204 C EW4 32 EW4 C20 C25 C 0 1 Y N N -7.562 -12.603 24.664 -0.014 0.045 0.614 C20 EW4 33 EW4 C19 C26 C 0 1 Y N N -6.913 -11.793 25.542 1.151 -0.616 0.734 C19 EW4 34 EW4 C18 C27 C 0 1 N N N -6.460 -7.810 24.694 4.235 0.019 0.283 C18 EW4 35 EW4 C17 C28 C 0 1 N N N -5.259 -7.136 24.042 5.423 0.958 0.065 C17 EW4 36 EW4 C16 C29 C 0 1 N N N -1.966 -5.838 24.942 9.037 0.154 -0.611 C16 EW4 37 EW4 H1 H1 H 0 1 N N N -9.394 -9.854 24.678 0.785 -0.751 -2.507 H1 EW4 38 EW4 H2 H2 H 0 1 N N N -8.061 -8.792 26.597 3.042 -2.377 0.067 H2 EW4 39 EW4 H3 H3 H 0 1 N N N -6.882 -9.833 27.464 2.671 -2.349 -1.673 H3 EW4 40 EW4 H4 H4 H 0 1 N N N -5.303 -9.370 25.524 3.683 -0.051 -1.801 H4 EW4 41 EW4 H5 H5 H 0 1 N N N -6.000 -6.983 27.263 5.464 -2.248 -0.649 H5 EW4 42 EW4 H6 H6 H 0 1 N N N -4.935 -8.357 27.717 5.035 -2.036 -2.364 H6 EW4 43 EW4 H8 H8 H 0 1 N N N -3.365 -7.802 25.940 7.276 -1.082 -1.867 H8 EW4 44 EW4 H9 H9 H 0 1 N N N -3.674 -6.334 26.928 6.130 0.183 -2.371 H9 EW4 45 EW4 H10 H10 H 0 1 N N N -3.264 -6.216 23.364 7.695 1.719 -1.243 H10 EW4 46 EW4 H11 H11 H 0 1 N N N -4.827 -4.087 23.888 8.148 2.865 0.850 H11 EW4 47 EW4 H12 H12 H 0 1 N N N -3.608 -2.382 23.098 7.984 1.761 2.940 H12 EW4 48 EW4 H13 H13 H 0 1 N N N -1.379 -3.595 22.103 7.358 -0.578 3.108 H13 EW4 49 EW4 H14 H14 H 0 1 N N N -1.322 -2.088 23.080 6.773 -0.541 1.424 H14 EW4 50 EW4 H15 H15 H 0 1 N N N 0.434 -3.612 23.769 9.742 -0.474 1.957 H15 EW4 51 EW4 H16 H16 H 0 1 N N N -0.772 -3.430 25.087 8.879 -2.022 2.083 H16 EW4 52 EW4 H17 H17 H 0 1 N N N -0.923 -5.696 23.083 9.725 -1.813 -0.156 H17 EW4 53 EW4 H18 H18 H 0 1 N N N 0.131 -5.791 24.534 7.965 -1.644 -0.204 H18 EW4 54 EW4 H19 H19 H 0 1 N N N -12.418 -13.191 22.351 -2.315 0.698 1.370 H19 EW4 55 EW4 H20 H20 H 0 1 N N N -11.675 -12.060 21.170 -2.159 2.487 1.082 H20 EW4 56 EW4 H21 H21 H 0 1 N N N -11.263 -9.734 23.658 -3.593 3.062 -1.157 H21 EW4 57 EW4 H22 H22 H 0 1 N N N -12.006 -10.865 24.838 -4.316 1.502 -1.747 H22 EW4 58 EW4 H23 H23 H 0 1 N N N -14.415 -12.021 20.210 -7.108 1.981 -0.148 H23 EW4 59 EW4 H24 H24 H 0 1 N N N -15.960 -11.229 16.809 -9.754 1.214 -1.548 H24 EW4 60 EW4 H25 H25 H 0 1 N N N -14.819 -12.448 17.470 -10.555 0.786 -0.018 H25 EW4 61 EW4 H26 H26 H 0 1 N N N -16.423 -12.209 18.241 -9.497 2.215 -0.098 H26 EW4 62 EW4 H27 H27 H 0 1 N N N -15.045 -7.195 17.495 -8.793 -3.458 0.586 H27 EW4 63 EW4 H28 H28 H 0 1 N N N -15.044 -6.552 18.996 -7.165 -3.694 0.928 H28 EW4 64 EW4 H29 H29 H 0 1 N N N -12.166 -8.329 22.811 -3.195 -1.000 1.131 H29 EW4 65 EW4 H30 H30 H 0 1 N N N -13.922 -12.276 24.179 -4.721 2.610 2.279 H30 EW4 66 EW4 H31 H31 H 0 1 N N N -14.612 -10.631 23.966 -4.348 3.719 0.938 H31 EW4 67 EW4 H32 H32 H 0 1 N N N -14.848 -11.875 22.692 -5.865 2.787 0.926 H32 EW4 68 EW4 H33 H33 H 0 1 N N N -7.269 -13.602 24.378 -0.602 0.471 1.414 H33 EW4 69 EW4 H34 H34 H 0 1 N N N -6.012 -12.050 26.079 1.668 -0.816 1.661 H34 EW4 70 EW4 H35 H35 H 0 1 N N N -7.169 -7.037 25.025 3.355 0.602 0.557 H35 EW4 71 EW4 H36 H36 H 0 1 N N N -6.948 -8.464 23.956 4.468 -0.685 1.082 H36 EW4 72 EW4 H37 H37 H 0 1 N N N -4.592 -7.915 23.643 5.634 1.497 0.989 H37 EW4 73 EW4 H38 H38 H 0 1 N N N -5.617 -6.502 23.218 5.183 1.670 -0.724 H38 EW4 74 EW4 H39 H39 H 0 1 N N N -1.825 -6.913 25.128 9.171 -0.036 -1.676 H39 EW4 75 EW4 H40 H40 H 0 1 N N N -1.959 -5.296 25.899 9.912 0.680 -0.228 H40 EW4 76 # # 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 EW4 C27 C26 SING N N 1 EW4 N5 C26 DOUB Y N 2 EW4 N5 C28 SING Y N 3 EW4 N6 C28 SING N N 4 EW4 C26 C25 SING Y N 5 EW4 C28 C23 DOUB Y N 6 EW4 C25 C24 DOUB Y N 7 EW4 C23 C24 SING Y N 8 EW4 C23 N4 SING Y N 9 EW4 C24 N3 SING Y N 10 EW4 N4 C22 DOUB Y N 11 EW4 N3 C22 SING Y N 12 EW4 N3 C1 SING N N 13 EW4 C2 C1 SING N N 14 EW4 C2 N SING N N 15 EW4 O C3 DOUB N N 16 EW4 C1 C SING N N 17 EW4 C1 C21 SING N N 18 EW4 C13 C12 SING N N 19 EW4 C13 C14 SING N N 20 EW4 N C3 SING N N 21 EW4 N C21 SING N N 22 EW4 C3 C4 SING N N 23 EW4 C12 C11 DOUB N N 24 EW4 C11 C10 SING N N 25 EW4 C17 C18 SING N N 26 EW4 C17 N2 SING N N 27 EW4 C14 C15 SING N N 28 EW4 C15 C16 SING N N 29 EW4 C4 C20 SING Y N 30 EW4 C4 C5 DOUB Y N 31 EW4 C10 C16 SING N N 32 EW4 C10 N2 SING N N 33 EW4 C20 C19 DOUB Y N 34 EW4 C18 C7 SING N N 35 EW4 C5 N1 SING Y N 36 EW4 N2 C9 SING N N 37 EW4 C19 N1 SING Y N 38 EW4 N1 C6 SING N N 39 EW4 C7 C6 SING N N 40 EW4 C7 C8 SING N N 41 EW4 C9 C8 SING N N 42 EW4 C5 H1 SING N N 43 EW4 C6 H2 SING N N 44 EW4 C6 H3 SING N N 45 EW4 C7 H4 SING N N 46 EW4 C8 H5 SING N N 47 EW4 C8 H6 SING N N 48 EW4 C9 H8 SING N N 49 EW4 C9 H9 SING N N 50 EW4 C10 H10 SING N N 51 EW4 C11 H11 SING N N 52 EW4 C12 H12 SING N N 53 EW4 C13 H13 SING N N 54 EW4 C13 H14 SING N N 55 EW4 C14 H15 SING N N 56 EW4 C14 H16 SING N N 57 EW4 C15 H17 SING N N 58 EW4 C15 H18 SING N N 59 EW4 C2 H19 SING N N 60 EW4 C2 H20 SING N N 61 EW4 C21 H21 SING N N 62 EW4 C21 H22 SING N N 63 EW4 C25 H23 SING N N 64 EW4 C27 H24 SING N N 65 EW4 C27 H25 SING N N 66 EW4 C27 H26 SING N N 67 EW4 N6 H27 SING N N 68 EW4 N6 H28 SING N N 69 EW4 C22 H29 SING N N 70 EW4 C H30 SING N N 71 EW4 C H31 SING N N 72 EW4 C H32 SING N N 73 EW4 C20 H33 SING N N 74 EW4 C19 H34 SING N N 75 EW4 C18 H35 SING N N 76 EW4 C18 H36 SING N N 77 EW4 C17 H37 SING N N 78 EW4 C17 H38 SING N N 79 EW4 C16 H39 SING N N 80 EW4 C16 H40 SING N N 81 # # 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 EW4 SMILES ACDLabs 12.01 "c1(ccn(c1)CC3CCN(C2CCCCC=C2)CC3)C(=O)N6CC(n4cnc5c4cc(C)nc5N)(C6)C" EW4 InChI InChI 1.03 "InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1" EW4 InChIKey InChI 1.03 AVKAVKZKOFSSMY-DEOSSOPVSA-N EW4 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2n(cnc2c(N)n1)[C@@]3(C)CN(C3)C(=O)c4ccn(C[C@@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4" EW4 SMILES CACTVS 3.385 "Cc1cc2n(cnc2c(N)n1)[C]3(C)CN(C3)C(=O)c4ccn(C[CH]5CCN(CC5)[CH]6CCCCC=C6)c4" EW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6)C" EW4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CCCCC=C6)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 EW4 "SYSTEMATIC NAME" ACDLabs 12.01 "[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone" EW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-(4-azanyl-6-methyl-imidazo[4,5-c]pyridin-1-yl)-3-methyl-azetidin-1-yl]-[1-[[1-[(1~{R})-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-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 EW4 "Create component" 2018-02-05 RCSB EW4 "Other modification" 2018-02-26 RCSB EW4 "Initial release" 2018-03-14 RCSB EW4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EW4 _pdbx_chem_comp_synonyms.name MTF9975 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##