data_MQM # _chem_comp.id MQM _chem_comp.name "7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl2 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2019-07-26 _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 389.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQM _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 6OI9 _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 MQM C4 C1 C 0 1 Y N N 38.597 131.637 24.430 2.548 0.473 0.107 C4 MQM 1 MQM C5 C2 C 0 1 Y N N 39.298 130.752 25.250 2.566 -0.893 -0.277 C5 MQM 2 MQM C6 C3 C 0 1 Y N N 40.434 131.219 25.904 3.800 -1.490 -0.584 C6 MQM 3 MQM N1 N1 N 0 1 Y N N 40.842 132.555 25.733 4.892 -0.756 -0.502 N1 MQM 4 MQM N3 N2 N 0 1 Y N N 39.019 132.919 24.291 3.710 1.135 0.161 N3 MQM 5 MQM CLY CL1 CL 0 0 N N N 35.278 128.721 26.532 -1.273 -0.829 -2.658 CLY MQM 6 MQM CAT C4 C 0 1 Y N N 36.135 127.419 25.715 -1.864 -1.649 -1.247 CAT MQM 7 MQM CAU C5 C 0 1 Y N N 35.605 126.138 25.900 -3.077 -2.310 -1.288 CAU MQM 8 MQM CAV C6 C 0 1 Y N N 36.195 125.036 25.313 -3.549 -2.964 -0.164 CAV MQM 9 MQM CAW C7 C 0 1 Y N N 37.317 125.225 24.513 -2.812 -2.961 1.006 CAW MQM 10 MQM CAX C8 C 0 1 Y N N 37.867 126.502 24.324 -1.598 -2.305 1.060 CAX MQM 11 MQM CLZ CL2 CL 0 0 N N N 39.278 126.600 23.327 -0.674 -2.303 2.530 CLZ MQM 12 MQM CAS C9 C 0 1 Y N N 37.274 127.641 24.913 -1.113 -1.648 -0.071 CAS MQM 13 MQM CAH C10 C 0 1 Y N N 37.734 128.970 24.737 0.189 -0.941 -0.021 CAH MQM 14 MQM CAG C11 C 0 1 Y N N 38.864 129.428 25.410 1.359 -1.610 -0.341 CAG MQM 15 MQM C2 C12 C 0 1 Y N N 40.123 133.379 24.937 4.841 0.524 -0.138 C2 MQM 16 MQM NAK N3 N 0 1 N N N 40.515 134.643 24.798 6.020 1.241 -0.070 NAK MQM 17 MQM NAJ N4 N 0 1 Y N N 37.498 131.190 23.776 1.393 1.069 0.410 NAJ MQM 18 MQM CAI C13 C 0 1 Y N N 37.039 129.916 23.907 0.248 0.417 0.363 CAI MQM 19 MQM NAL N5 N 0 1 N N N 35.938 129.638 23.181 -0.921 1.079 0.686 NAL MQM 20 MQM CAM C14 C 0 1 N N N 35.152 130.640 22.389 -0.651 2.483 1.046 CAM MQM 21 MQM CAP C15 C 0 1 N N N 35.352 128.298 22.808 -1.872 1.059 -0.446 CAP MQM 22 MQM CAO C16 C 0 1 N N N 34.381 128.565 21.631 -2.625 2.409 -0.355 CAO MQM 23 MQM CAN C17 C 0 1 N N S 33.866 129.885 21.977 -1.495 3.368 0.105 CAN MQM 24 MQM CAQ C18 C 0 1 N N N 32.882 129.690 23.179 -2.075 4.564 0.863 CAQ MQM 25 MQM NAR N6 N 0 1 N N N 31.465 129.692 22.782 -2.872 5.387 -0.058 NAR MQM 26 MQM H1 H1 H 0 1 N N N 41.002 130.557 26.542 3.854 -2.527 -0.880 H1 MQM 27 MQM H2 H2 H 0 1 N N N 34.723 126.009 26.510 -3.657 -2.315 -2.198 H2 MQM 28 MQM H3 H3 H 0 1 N N N 35.793 124.046 25.472 -4.498 -3.478 -0.201 H3 MQM 29 MQM H4 H4 H 0 1 N N N 37.773 124.374 24.029 -3.187 -3.473 1.880 H4 MQM 30 MQM H5 H5 H 0 1 N N N 39.410 128.759 26.059 1.344 -2.650 -0.631 H5 MQM 31 MQM H6 H6 H 0 1 N N N 39.888 135.121 24.183 6.006 2.174 0.193 H6 MQM 32 MQM H7 H7 H 0 1 N N N 40.514 135.092 25.691 6.862 0.811 -0.286 H7 MQM 33 MQM H8 H8 H 0 1 N N N 35.715 130.962 21.501 -0.939 2.663 2.082 H8 MQM 34 MQM H9 H9 H 0 1 N N N 34.907 131.517 23.006 0.409 2.703 0.914 H9 MQM 35 MQM H10 H10 H 0 1 N N N 34.808 127.869 23.662 -1.334 0.987 -1.392 H10 MQM 36 MQM H11 H11 H 0 1 N N N 36.149 127.607 22.496 -2.568 0.227 -0.342 H11 MQM 37 MQM H12 H12 H 0 1 N N N 33.576 127.816 21.595 -3.016 2.705 -1.329 H12 MQM 38 MQM H13 H13 H 0 1 N N N 34.911 128.580 20.667 -3.423 2.362 0.386 H13 MQM 39 MQM H14 H14 H 0 1 N N N 33.365 130.380 21.132 -0.902 3.701 -0.746 H14 MQM 40 MQM H15 H15 H 0 1 N N N 33.107 128.727 23.661 -2.710 4.207 1.673 H15 MQM 41 MQM H16 H16 H 0 1 N N N 33.044 130.507 23.898 -1.262 5.162 1.274 H16 MQM 42 MQM H17 H17 H 0 1 N N N 30.891 129.564 23.591 -3.592 4.838 -0.502 H17 MQM 43 MQM H18 H18 H 0 1 N N N 31.241 130.566 22.350 -3.266 6.184 0.419 H18 MQM 44 # # 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 MQM CAO CAN SING N N 1 MQM CAO CAP SING N N 2 MQM CAN CAM SING N N 3 MQM CAN CAQ SING N N 4 MQM CAM NAL SING N N 5 MQM NAR CAQ SING N N 6 MQM CAP NAL SING N N 7 MQM NAL CAI SING N N 8 MQM CLZ CAX SING N N 9 MQM NAJ CAI DOUB Y N 10 MQM NAJ C4 SING Y N 11 MQM CAI CAH SING Y N 12 MQM N3 C4 DOUB Y N 13 MQM N3 C2 SING Y N 14 MQM CAX CAW DOUB Y N 15 MQM CAX CAS SING Y N 16 MQM C4 C5 SING Y N 17 MQM CAW CAV SING Y N 18 MQM CAH CAS SING N N 19 MQM CAH CAG DOUB Y N 20 MQM NAK C2 SING N N 21 MQM CAS CAT DOUB Y N 22 MQM C2 N1 DOUB Y N 23 MQM C5 CAG SING Y N 24 MQM C5 C6 DOUB Y N 25 MQM CAV CAU DOUB Y N 26 MQM CAT CAU SING Y N 27 MQM CAT CLY SING N N 28 MQM N1 C6 SING Y N 29 MQM C6 H1 SING N N 30 MQM CAU H2 SING N N 31 MQM CAV H3 SING N N 32 MQM CAW H4 SING N N 33 MQM CAG H5 SING N N 34 MQM NAK H6 SING N N 35 MQM NAK H7 SING N N 36 MQM CAM H8 SING N N 37 MQM CAM H9 SING N N 38 MQM CAP H10 SING N N 39 MQM CAP H11 SING N N 40 MQM CAO H12 SING N N 41 MQM CAO H13 SING N N 42 MQM CAN H14 SING N N 43 MQM CAQ H15 SING N N 44 MQM CAQ H16 SING N N 45 MQM NAR H17 SING N N 46 MQM NAR H18 SING N N 47 # # 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 MQM SMILES ACDLabs 12.01 "c42c(cc(c1c(Cl)cccc1Cl)c(n2)N3CC(CC3)CN)cnc(n4)N" MQM InChI InChI 1.03 "InChI=1S/C18H18Cl2N6/c19-13-2-1-3-14(20)15(13)12-6-11-8-23-18(22)25-16(11)24-17(12)26-5-4-10(7-21)9-26/h1-3,6,8,10H,4-5,7,9,21H2,(H2,22,23,24,25)/t10-/m0/s1" MQM InChIKey InChI 1.03 ANABJNVAYVFJHB-JTQLQIEISA-N MQM SMILES_CANONICAL CACTVS 3.385 "NC[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl" MQM SMILES CACTVS 3.385 "NC[CH]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl" MQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN)N)Cl" MQM SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CCC(C4)CN)N)Cl" # # 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 MQM "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine" MQM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[(3~{S})-3-(aminomethyl)pyrrolidin-1-yl]-6-[2,6-bis(chloranyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MQM "Create component" 2019-04-11 RCSB MQM "Initial release" 2019-07-31 RCSB ##