data_M1X # _chem_comp.id M1X _chem_comp.name "{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H37 Cl F N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-01 _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 606.133 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1X _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 6UT0 _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 M1X N5 N1 N 0 1 Y N N 35.496 11.307 30.601 -1.175 1.311 -0.073 N5 M1X 1 M1X C13 C1 C 0 1 N N N 37.987 8.249 31.729 -3.748 -1.814 1.631 C13 M1X 2 M1X C12 C2 C 0 1 N N N 37.181 9.498 31.402 -2.773 -0.643 1.474 C12 M1X 3 M1X C17 C3 C 0 1 N N N 37.109 5.957 32.328 -5.779 -2.104 0.286 C17 M1X 4 M1X C16 C4 C 0 1 N N N 36.252 8.125 29.476 -2.638 -0.974 -0.925 C16 M1X 5 M1X C15 C5 C 0 1 N N S 36.030 7.141 30.578 -3.615 -2.163 -0.866 C15 M1X 6 M1X N3 N2 N 0 1 Y N N 34.200 12.623 29.146 1.043 1.930 0.107 N3 M1X 7 M1X C10 C6 C 0 1 N N N 34.027 12.149 26.736 2.856 0.412 0.726 C10 M1X 8 M1X C8 C7 C 0 1 N N N 35.821 10.598 25.922 2.171 -1.752 1.541 C8 M1X 9 M1X C22 C8 C 0 1 Y N N 34.471 12.725 22.424 6.211 -1.302 2.645 C22 M1X 10 M1X C7 C9 C 0 1 N N N 35.854 9.760 27.192 0.783 -1.700 0.900 C7 M1X 11 M1X C6 C10 C 0 1 Y N N 35.871 10.494 29.613 -0.885 0.057 0.257 C6 M1X 12 M1X C1 C11 C 0 1 Y N N 35.411 10.693 28.312 0.445 -0.283 0.528 C1 M1X 13 M1X C4 C12 C 0 1 Y N N 34.698 12.346 30.364 -0.221 2.224 -0.146 C4 M1X 14 M1X C19 C13 C 0 1 N N S 38.344 5.516 33.123 -6.604 -1.870 1.526 C19 M1X 15 M1X C20 C14 C 0 1 Y N N 33.972 11.527 24.485 4.433 -1.315 1.021 C20 M1X 16 M1X C21 C15 C 0 1 Y N N 34.869 12.266 23.693 4.896 -1.022 2.287 C21 M1X 17 M1X C2 C16 C 0 1 Y N N 34.562 11.820 28.123 1.406 0.697 0.445 C2 M1X 18 M1X N9 N3 N 0 1 N N N 34.430 11.100 25.782 3.115 -1.031 0.672 N9 M1X 19 M1X N11 N4 N 0 1 N N N 36.745 9.404 29.989 -1.884 -0.900 0.333 N11 M1X 20 M1X N14 N5 N 0 1 N N N 37.118 7.069 31.563 -4.435 -2.031 0.348 N14 M1X 21 M1X O18 O1 O 0 1 N N N 36.170 5.177 32.191 -6.325 -2.357 -0.766 O18 M1X 22 M1X C23 C17 C 0 1 Y N N 33.164 12.456 21.978 7.077 -1.867 1.759 C23 M1X 23 M1X C24 C18 C 0 1 Y N N 32.262 11.723 22.782 6.646 -2.176 0.457 C24 M1X 24 M1X C25 C19 C 0 1 Y N N 32.651 11.247 24.050 5.310 -1.896 0.080 C25 M1X 25 M1X C26 C20 C 0 1 Y N N 30.972 11.475 22.286 7.517 -2.760 -0.479 C26 M1X 26 M1X C27 C21 C 0 1 Y N N 30.029 10.769 23.030 7.068 -3.047 -1.731 C27 M1X 27 M1X C28 C22 C 0 1 Y N N 30.390 10.291 24.293 5.754 -2.770 -2.102 C28 M1X 28 M1X C29 C23 C 0 1 Y N N 31.681 10.520 24.794 4.881 -2.206 -1.220 C29 M1X 29 M1X O30 O2 O 0 1 N N N 34.414 13.173 31.418 -0.548 3.494 -0.486 O30 M1X 30 M1X C31 C24 C 0 1 N N N 34.842 12.877 32.722 0.518 4.443 -0.550 C31 M1X 31 M1X C32 C25 C 0 1 N N S 34.408 14.024 33.682 -0.040 5.811 -0.947 C32 M1X 32 M1X N33 N6 N 0 1 N N N 34.935 15.316 33.095 -0.906 6.330 0.127 N33 M1X 33 M1X C34 C26 C 0 1 N N N 33.805 16.102 32.434 -0.326 7.594 0.630 C34 M1X 34 M1X C35 C27 C 0 1 N N N 32.556 15.678 33.205 0.533 8.130 -0.542 C35 M1X 35 M1X C36 C28 C 0 1 N N N 32.879 14.256 33.667 1.117 6.816 -1.133 C36 M1X 36 M1X C37 C29 C 0 1 N N N 35.524 16.144 34.228 -2.278 6.537 -0.357 C37 M1X 37 M1X C38 C30 C 0 1 N N N 34.737 7.565 31.261 -4.515 -2.151 -2.103 C38 M1X 38 M1X C39 C31 C 0 1 N N N 38.082 5.626 34.637 -7.714 -2.921 1.605 C39 M1X 39 M1X C40 C32 C 0 1 N N N 33.673 7.359 30.245 -5.157 -3.467 -2.257 C40 M1X 40 M1X N41 N7 N 0 1 N N N 32.788 7.134 29.532 -5.652 -4.483 -2.375 N41 M1X 41 M1X CL1 CL1 CL 0 0 N N N 31.964 9.817 26.371 3.247 -1.871 -1.704 CL1 M1X 42 M1X F42 F1 F 0 1 N N N 39.444 6.219 32.755 -7.173 -0.594 1.474 F42 M1X 43 M1X H1 H1 H 0 1 N N N 38.847 8.174 31.047 -3.199 -2.714 1.908 H1 M1X 44 M1X H2 H2 H 0 1 N N N 38.346 8.301 32.767 -4.481 -1.580 2.403 H2 M1X 45 M1X H3 H3 H 0 1 N N N 37.806 10.393 31.541 -3.333 0.275 1.298 H3 M1X 46 M1X H4 H4 H 0 1 N N N 36.302 9.558 32.061 -2.180 -0.539 2.382 H4 M1X 47 M1X H5 H5 H 0 1 N N N 35.300 8.294 28.951 -1.947 -1.110 -1.756 H5 M1X 48 M1X H6 H6 H 0 1 N N N 36.991 7.713 28.773 -3.200 -0.051 -1.067 H6 M1X 49 M1X H7 H7 H 0 1 N N N 35.878 6.145 30.137 -3.054 -3.097 -0.831 H7 M1X 50 M1X H8 H8 H 0 1 N N N 34.434 13.117 26.408 3.473 0.917 -0.018 H8 M1X 51 M1X H9 H9 H 0 1 N N N 32.929 12.207 26.773 3.111 0.785 1.718 H9 M1X 52 M1X H10 H10 H 0 1 N N N 36.091 9.981 25.053 2.140 -1.278 2.522 H10 M1X 53 M1X H11 H11 H 0 1 N N N 36.522 11.441 26.005 2.487 -2.790 1.646 H11 M1X 54 M1X H12 H12 H 0 1 N N N 35.159 13.276 21.801 6.552 -1.064 3.642 H12 M1X 55 M1X H13 H13 H 0 1 N N N 35.164 8.908 27.107 0.774 -2.322 0.005 H13 M1X 56 M1X H14 H14 H 0 1 N N N 36.872 9.390 27.381 0.043 -2.075 1.608 H14 M1X 57 M1X H15 H15 H 0 1 N N N 38.504 4.450 32.903 -5.966 -1.948 2.407 H15 M1X 58 M1X H16 H16 H 0 1 N N N 35.862 12.481 24.059 4.230 -0.571 3.007 H16 M1X 59 M1X H17 H17 H 0 1 N N N 32.846 12.814 21.010 8.094 -2.076 2.056 H17 M1X 60 M1X H18 H18 H 0 1 N N N 30.705 11.840 21.305 8.539 -2.979 -0.206 H18 M1X 61 M1X H19 H19 H 0 1 N N N 29.038 10.594 22.638 7.740 -3.495 -2.448 H19 M1X 62 M1X H20 H20 H 0 1 N N N 29.673 9.743 24.886 5.422 -3.008 -3.102 H20 M1X 63 M1X H21 H21 H 0 1 N N N 34.388 11.931 33.052 0.998 4.516 0.426 H21 M1X 64 M1X H22 H22 H 0 1 N N N 35.938 12.782 32.736 1.249 4.120 -1.291 H22 M1X 65 M1X H23 H23 H 0 1 N N N 34.780 13.854 34.703 -0.608 5.725 -1.873 H23 M1X 66 M1X H25 H25 H 0 1 N N N 33.974 17.185 32.530 -1.117 8.303 0.876 H25 M1X 67 M1X H26 H26 H 0 1 N N N 33.716 15.838 31.370 0.299 7.403 1.502 H26 M1X 68 M1X H27 H27 H 0 1 N N N 32.383 16.340 34.066 -0.087 8.644 -1.277 H27 M1X 69 M1X H28 H28 H 0 1 N N N 31.671 15.687 32.552 1.326 8.782 -0.179 H28 M1X 70 M1X H29 H29 H 0 1 N N N 32.480 14.106 34.681 1.995 6.498 -0.571 H29 M1X 71 M1X H30 H30 H 0 1 N N N 32.411 13.537 32.979 1.357 6.942 -2.188 H30 M1X 72 M1X H31 H31 H 0 1 N N N 36.339 15.582 34.708 -2.686 5.589 -0.708 H31 M1X 73 M1X H32 H32 H 0 1 N N N 35.918 17.089 33.825 -2.896 6.920 0.455 H32 M1X 74 M1X H33 H33 H 0 1 N N N 34.741 16.360 34.970 -2.270 7.254 -1.178 H33 M1X 75 M1X H34 H34 H 0 1 N N N 34.787 8.623 31.558 -5.282 -1.385 -1.987 H34 M1X 76 M1X H35 H35 H 0 1 N N N 34.548 6.943 32.149 -3.915 -1.934 -2.987 H35 M1X 77 M1X H36 H36 H 0 1 N N N 38.978 5.306 35.189 -7.270 -3.916 1.646 H36 M1X 78 M1X H37 H37 H 0 1 N N N 37.847 6.670 34.893 -8.310 -2.752 2.502 H37 M1X 79 M1X H38 H38 H 0 1 N N N 37.234 4.981 34.910 -8.351 -2.843 0.725 H38 M1X 80 # # 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 M1X C23 C22 DOUB Y N 1 M1X C23 C24 SING Y N 2 M1X C26 C24 DOUB Y N 3 M1X C26 C27 SING Y N 4 M1X C22 C21 SING Y N 5 M1X C24 C25 SING Y N 6 M1X C27 C28 DOUB Y N 7 M1X C21 C20 DOUB Y N 8 M1X C25 C20 SING Y N 9 M1X C25 C29 DOUB Y N 10 M1X C28 C29 SING Y N 11 M1X C20 N9 SING N N 12 M1X C29 CL1 SING N N 13 M1X N9 C8 SING N N 14 M1X N9 C10 SING N N 15 M1X C8 C7 SING N N 16 M1X C10 C2 SING N N 17 M1X C7 C1 SING N N 18 M1X C2 C1 DOUB Y N 19 M1X C2 N3 SING Y N 20 M1X C1 C6 SING Y N 21 M1X N3 C4 DOUB Y N 22 M1X C16 N11 SING N N 23 M1X C16 C15 SING N N 24 M1X N41 C40 TRIP N N 25 M1X C6 N11 SING N N 26 M1X C6 N5 DOUB Y N 27 M1X N11 C12 SING N N 28 M1X C40 C38 SING N N 29 M1X C4 N5 SING Y N 30 M1X C4 O30 SING N N 31 M1X C15 C38 SING N N 32 M1X C15 N14 SING N N 33 M1X C12 C13 SING N N 34 M1X O30 C31 SING N N 35 M1X N14 C13 SING N N 36 M1X N14 C17 SING N N 37 M1X O18 C17 DOUB N N 38 M1X C17 C19 SING N N 39 M1X C34 N33 SING N N 40 M1X C34 C35 SING N N 41 M1X C31 C32 SING N N 42 M1X F42 C19 SING N N 43 M1X N33 C32 SING N N 44 M1X N33 C37 SING N N 45 M1X C19 C39 SING N N 46 M1X C35 C36 SING N N 47 M1X C36 C32 SING N N 48 M1X C13 H1 SING N N 49 M1X C13 H2 SING N N 50 M1X C12 H3 SING N N 51 M1X C12 H4 SING N N 52 M1X C16 H5 SING N N 53 M1X C16 H6 SING N N 54 M1X C15 H7 SING N N 55 M1X C10 H8 SING N N 56 M1X C10 H9 SING N N 57 M1X C8 H10 SING N N 58 M1X C8 H11 SING N N 59 M1X C22 H12 SING N N 60 M1X C7 H13 SING N N 61 M1X C7 H14 SING N N 62 M1X C19 H15 SING N N 63 M1X C21 H16 SING N N 64 M1X C23 H17 SING N N 65 M1X C26 H18 SING N N 66 M1X C27 H19 SING N N 67 M1X C28 H20 SING N N 68 M1X C31 H21 SING N N 69 M1X C31 H22 SING N N 70 M1X C32 H23 SING N N 71 M1X C34 H25 SING N N 72 M1X C34 H26 SING N N 73 M1X C35 H27 SING N N 74 M1X C35 H28 SING N N 75 M1X C36 H29 SING N N 76 M1X C36 H30 SING N N 77 M1X C37 H31 SING N N 78 M1X C37 H32 SING N N 79 M1X C37 H33 SING N N 80 M1X C38 H34 SING N N 81 M1X C38 H35 SING N N 82 M1X C39 H36 SING N N 83 M1X C39 H37 SING N N 84 M1X C39 H38 SING N N 85 # # 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 M1X SMILES ACDLabs 12.01 "n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl" M1X InChI InChI 1.03 "InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1" M1X InChIKey InChI 1.03 BQFJNAAUAQEWHZ-XWGVYQGASA-N M1X SMILES_CANONICAL CACTVS 3.385 "C[C@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56" M1X SMILES CACTVS 3.385 "C[CH](F)C(=O)N1CCN(C[CH]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56" M1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F" M1X SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F" # # 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 M1X "SYSTEMATIC NAME" ACDLabs 12.01 "{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile" M1X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2~{S})-4-[7-(8-chloranylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-1-[(2~{S})-2-fluoranylpropanoyl]piperazin-2-yl]ethanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M1X "Create component" 2019-11-01 RCSB M1X "Initial release" 2020-04-22 RCSB ##