data_M1R # _chem_comp.id M1R _chem_comp.name "1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H38 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-31 _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 514.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1R _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 6USX _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 M1R C18 C1 C 0 1 Y N N -27.002 -27.621 23.236 4.317 -0.842 0.720 C18 M1R 1 M1R N5 N1 N 0 1 Y N N -22.160 -26.978 27.533 -1.754 0.524 -0.186 N5 M1R 2 M1R C14 C2 C 0 1 N N N -24.488 -24.260 30.033 -3.221 -3.435 -1.243 C14 M1R 3 M1R C13 C3 C 0 1 N N N -24.878 -25.277 28.970 -2.545 -2.060 -1.246 C13 M1R 4 M1R C17 C4 C 0 1 N N N -22.874 -26.575 29.973 -2.966 -1.760 1.123 C17 M1R 5 M1R C16 C5 C 0 1 N N N -23.690 -26.287 31.235 -3.660 -3.123 1.223 C16 M1R 6 M1R N3 N2 N 0 1 Y N N -22.532 -27.470 25.233 0.272 1.612 0.034 N3 M1R 7 M1R C10 C6 C 0 1 N N N -24.787 -27.438 24.107 2.388 0.503 0.548 C10 M1R 8 M1R C8 C7 C 0 1 N N N -26.707 -27.568 25.765 2.220 -1.810 1.210 C8 M1R 9 M1R C22 C8 C 0 1 Y N N -27.895 -26.984 21.003 6.658 -1.136 0.094 C22 M1R 10 M1R C7 C9 C 0 1 N N N -25.933 -26.627 26.710 0.845 -2.029 0.577 C7 M1R 11 M1R C6 C10 C 0 1 Y N N -23.474 -26.744 27.653 -1.184 -0.652 0.059 C6 M1R 12 M1R C1 C11 C 0 1 Y N N -24.411 -26.862 26.585 0.191 -0.701 0.304 C1 M1R 13 M1R C4 C12 C 0 1 Y N N -21.722 -27.334 26.302 -1.030 1.631 -0.197 C4 M1R 14 M1R C19 C13 C 0 1 Y N N -27.688 -28.852 23.167 4.723 -0.555 2.007 C19 M1R 15 M1R C20 C14 C 0 1 Y N N -28.469 -29.127 22.027 6.073 -0.556 2.343 C20 M1R 16 M1R C21 C15 C 0 1 Y N N -28.573 -28.225 20.935 7.029 -0.839 1.416 C21 M1R 17 M1R C2 C16 C 0 1 Y N N -23.871 -27.233 25.339 0.907 0.472 0.287 C2 M1R 18 M1R N9 N3 N 0 1 N N N -26.225 -27.374 24.377 2.963 -0.838 0.393 N9 M1R 19 M1R O11 O1 O 0 1 N N N -20.423 -27.589 26.092 -1.638 2.814 -0.451 O11 M1R 20 M1R N12 N4 N 0 1 N N N -23.853 -26.347 28.900 -1.943 -1.811 0.071 N12 M1R 21 M1R N15 N5 N 0 1 N N N -24.178 -24.899 31.339 -4.157 -3.493 -0.110 N15 M1R 22 M1R C23 C17 C 0 1 Y N N -27.111 -26.688 22.153 5.287 -1.133 -0.263 C23 M1R 23 M1R C24 C18 C 0 1 Y N N -28.035 -26.085 19.917 7.622 -1.437 -0.884 C24 M1R 24 M1R C25 C19 C 0 1 Y N N -27.366 -24.845 20.009 7.228 -1.721 -2.155 C25 M1R 25 M1R C26 C20 C 0 1 Y N N -26.576 -24.518 21.136 5.879 -1.718 -2.504 C26 M1R 26 M1R C27 C21 C 0 1 Y N N -26.441 -25.442 22.204 4.917 -1.431 -1.584 C27 M1R 27 M1R C28 C22 C 0 1 N N N -19.427 -27.506 27.097 -0.812 3.980 -0.452 C28 M1R 28 M1R C29 C23 C 0 1 N N N -24.234 -24.138 32.498 -5.437 -3.875 -0.290 C29 M1R 29 M1R C30 C24 C 0 1 N N N -23.849 -24.657 33.794 -6.380 -3.926 0.885 C30 M1R 30 M1R O31 O2 O 0 1 N N N -24.517 -22.948 32.306 -5.831 -4.176 -1.397 O31 M1R 31 M1R C32 C25 C 0 1 N N N -22.544 -24.342 34.270 -7.760 -4.387 0.412 C32 M1R 32 M1R C33 C26 C 0 1 N N S -18.086 -27.792 26.430 -1.669 5.211 -0.757 C33 M1R 33 M1R N34 N6 N 0 1 N N N -18.033 -29.215 26.015 -2.612 5.452 0.351 N34 M1R 34 M1R C35 C27 C 0 1 N N N -17.638 -29.323 24.553 -2.322 6.778 0.937 C35 M1R 35 M1R C36 C28 C 0 1 N N N -17.251 -27.886 24.084 -1.624 7.568 -0.198 C36 M1R 36 M1R C37 C29 C 0 1 N N N -17.871 -26.922 25.146 -0.770 6.460 -0.876 C37 M1R 37 M1R C38 C30 C 0 1 N N N -16.974 -29.775 26.922 -4.003 5.376 -0.116 C38 M1R 38 M1R H1 H1 H 0 1 N N N -23.599 -23.711 29.688 -3.766 -3.578 -2.176 H1 M1R 39 M1R H2 H2 H 0 1 N N N -25.322 -23.557 30.173 -2.468 -4.217 -1.136 H2 M1R 40 M1R H3 H3 H 0 1 N N N -24.950 -24.776 27.994 -1.768 -2.039 -2.011 H3 M1R 41 M1R H4 H4 H 0 1 N N N -25.851 -25.720 29.228 -3.286 -1.291 -1.459 H4 M1R 42 M1R H5 H5 H 0 1 N N N -22.509 -27.613 29.964 -3.702 -0.995 0.878 H5 M1R 43 M1R H6 H6 H 0 1 N N N -22.021 -25.886 29.886 -2.496 -1.520 2.077 H6 M1R 44 M1R H7 H7 H 0 1 N N N -24.560 -26.960 31.243 -2.947 -3.872 1.569 H7 M1R 45 M1R H8 H8 H 0 1 N N N -23.057 -26.496 32.110 -4.495 -3.059 1.921 H8 M1R 46 M1R H9 H9 H 0 1 N N N -24.565 -28.427 23.680 2.865 1.184 -0.158 H9 M1R 47 M1R H10 H10 H 0 1 N N N -24.545 -26.658 23.370 2.568 0.857 1.563 H10 M1R 48 M1R H11 H11 H 0 1 N N N -27.781 -27.338 25.816 2.100 -1.423 2.222 H11 M1R 49 M1R H12 H12 H 0 1 N N N -26.541 -28.612 26.069 2.762 -2.755 1.242 H12 M1R 50 M1R H13 H13 H 0 1 N N N -26.160 -25.583 26.447 0.959 -2.575 -0.359 H13 M1R 51 M1R H14 H14 H 0 1 N N N -26.245 -26.820 27.747 0.220 -2.605 1.259 H14 M1R 52 M1R H15 H15 H 0 1 N N N -27.616 -29.569 23.972 3.984 -0.328 2.761 H15 M1R 53 M1R H16 H16 H 0 1 N N N -29.010 -30.061 21.982 6.367 -0.329 3.357 H16 M1R 54 M1R H17 H17 H 0 1 N N N -29.160 -28.482 20.066 8.072 -0.839 1.697 H17 M1R 55 M1R H18 H18 H 0 1 N N N -28.630 -26.338 19.052 8.671 -1.443 -0.627 H18 M1R 56 M1R H19 H19 H 0 1 N N N -27.459 -24.132 19.203 7.971 -1.952 -2.904 H19 M1R 57 M1R H20 H20 H 0 1 N N N -26.074 -23.563 21.183 5.592 -1.946 -3.520 H20 M1R 58 M1R H21 H21 H 0 1 N N N -25.826 -25.195 23.057 3.875 -1.432 -1.869 H21 M1R 59 M1R H22 H22 H 0 1 N N N -19.421 -26.499 27.539 -0.345 4.096 0.526 H22 M1R 60 M1R H23 H23 H 0 1 N N N -19.623 -28.250 27.883 -0.040 3.878 -1.214 H23 M1R 61 M1R H24 H24 H 0 1 N N N -24.570 -24.271 34.530 -5.998 -4.628 1.627 H24 M1R 62 M1R H25 H25 H 0 1 N N N -23.926 -25.753 33.745 -6.461 -2.935 1.330 H25 M1R 63 M1R H26 H26 H 0 1 N N N -22.393 -24.800 35.259 -8.442 -4.424 1.261 H26 M1R 64 M1R H27 H27 H 0 1 N N N -21.793 -24.732 33.567 -8.142 -3.685 -0.330 H27 M1R 65 M1R H28 H28 H 0 1 N N N -22.437 -23.250 34.352 -7.680 -5.378 -0.034 H28 M1R 66 M1R H29 H29 H 0 1 N N N -17.274 -27.580 27.141 -2.219 5.060 -1.686 H29 M1R 67 M1R H31 H31 H 0 1 N N N -18.483 -29.700 23.959 -3.247 7.274 1.231 H31 M1R 68 M1R H32 H32 H 0 1 N N N -16.780 -30.002 24.442 -1.657 6.676 1.795 H32 M1R 69 M1R H33 H33 H 0 1 N N N -16.157 -27.773 24.053 -2.355 7.976 -0.896 H33 M1R 70 M1R H34 H34 H 0 1 N N N -17.669 -27.681 23.087 -0.990 8.356 0.208 H34 M1R 71 M1R H35 H35 H 0 1 N N N -17.183 -26.090 25.357 0.166 6.312 -0.338 H35 M1R 72 M1R H36 H36 H 0 1 N N N -18.831 -26.523 24.788 -0.581 6.705 -1.921 H36 M1R 73 M1R H37 H37 H 0 1 N N N -17.298 -29.678 27.969 -4.194 4.386 -0.529 H37 M1R 74 M1R H38 H38 H 0 1 N N N -16.813 -30.837 26.685 -4.678 5.557 0.720 H38 M1R 75 M1R H39 H39 H 0 1 N N N -16.035 -29.220 26.776 -4.169 6.129 -0.887 H39 M1R 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 M1R C24 C25 DOUB Y N 1 M1R C24 C22 SING Y N 2 M1R C25 C26 SING Y N 3 M1R C21 C22 DOUB Y N 4 M1R C21 C20 SING Y N 5 M1R C22 C23 SING Y N 6 M1R C26 C27 DOUB Y N 7 M1R C20 C19 DOUB Y N 8 M1R C23 C27 SING Y N 9 M1R C23 C18 DOUB Y N 10 M1R C19 C18 SING Y N 11 M1R C18 N9 SING N N 12 M1R C36 C35 SING N N 13 M1R C36 C37 SING N N 14 M1R C10 N9 SING N N 15 M1R C10 C2 SING N N 16 M1R N9 C8 SING N N 17 M1R C35 N34 SING N N 18 M1R C37 C33 SING N N 19 M1R N3 C2 DOUB Y N 20 M1R N3 C4 SING Y N 21 M1R C2 C1 SING Y N 22 M1R C8 C7 SING N N 23 M1R N34 C33 SING N N 24 M1R N34 C38 SING N N 25 M1R O11 C4 SING N N 26 M1R O11 C28 SING N N 27 M1R C4 N5 DOUB Y N 28 M1R C33 C28 SING N N 29 M1R C1 C7 SING N N 30 M1R C1 C6 DOUB Y N 31 M1R N5 C6 SING Y N 32 M1R C6 N12 SING N N 33 M1R N12 C13 SING N N 34 M1R N12 C17 SING N N 35 M1R C13 C14 SING N N 36 M1R C17 C16 SING N N 37 M1R C14 N15 SING N N 38 M1R C16 N15 SING N N 39 M1R N15 C29 SING N N 40 M1R O31 C29 DOUB N N 41 M1R C29 C30 SING N N 42 M1R C30 C32 SING N N 43 M1R C14 H1 SING N N 44 M1R C14 H2 SING N N 45 M1R C13 H3 SING N N 46 M1R C13 H4 SING N N 47 M1R C17 H5 SING N N 48 M1R C17 H6 SING N N 49 M1R C16 H7 SING N N 50 M1R C16 H8 SING N N 51 M1R C10 H9 SING N N 52 M1R C10 H10 SING N N 53 M1R C8 H11 SING N N 54 M1R C8 H12 SING N N 55 M1R C7 H13 SING N N 56 M1R C7 H14 SING N N 57 M1R C19 H15 SING N N 58 M1R C20 H16 SING N N 59 M1R C21 H17 SING N N 60 M1R C24 H18 SING N N 61 M1R C25 H19 SING N N 62 M1R C26 H20 SING N N 63 M1R C27 H21 SING N N 64 M1R C28 H22 SING N N 65 M1R C28 H23 SING N N 66 M1R C30 H24 SING N N 67 M1R C30 H25 SING N N 68 M1R C32 H26 SING N N 69 M1R C32 H27 SING N N 70 M1R C32 H28 SING N N 71 M1R C33 H29 SING N N 72 M1R C35 H31 SING N N 73 M1R C35 H32 SING N N 74 M1R C36 H33 SING N N 75 M1R C36 H34 SING N N 76 M1R C37 H35 SING N N 77 M1R C37 H36 SING N N 78 M1R C38 H37 SING N N 79 M1R C38 H38 SING N N 80 M1R C38 H39 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 M1R SMILES ACDLabs 12.01 "c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6" M1R InChI InChI 1.03 "InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1" M1R InChIKey InChI 1.03 PCPBPWDPZNCVFV-QHCPKHFHSA-N M1R SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56" M1R SMILES CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56" M1R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6" M1R SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6" # # 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 M1R "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one" M1R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M1R "Create component" 2019-10-31 RCSB M1R "Initial release" 2020-04-22 RCSB ##