data_MOV # _chem_comp.id MOV _chem_comp.name "AMG 510 (bound form)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 F2 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-2(1H)-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 562.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MOV _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 6OIM _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 MOV C21 C1 C 0 1 N N N -2.610 -7.064 -0.371 -3.148 2.844 -1.315 C21 MOV 1 MOV C20 C2 C 0 1 N N S -1.985 -6.526 -1.667 -3.868 1.864 -0.386 C20 MOV 2 MOV C19 C3 C 0 1 N N N -2.541 -5.147 -2.020 -4.776 0.944 -1.211 C19 MOV 3 MOV N6 N1 N 0 1 N N N -2.128 -4.145 -1.011 -5.251 -0.145 -0.347 N6 MOV 4 MOV C23 C4 C 0 1 N N N -2.919 -3.127 -0.691 -6.570 -0.382 -0.205 C23 MOV 5 MOV O2 O1 O 0 1 N N N -2.563 -2.305 0.154 -7.377 0.307 -0.793 O2 MOV 6 MOV C24 C5 C 0 1 N N N -4.277 -2.959 -1.369 -7.043 -1.502 0.685 C24 MOV 7 MOV C25 C6 C 0 1 N N N -5.364 -2.168 -0.643 -8.572 -1.555 0.670 C25 MOV 8 MOV C18 C7 C 0 1 N N N -0.822 -4.289 -0.337 -4.262 -0.972 0.359 C18 MOV 9 MOV C17 C8 C 0 1 N N N 0.121 -5.160 -1.149 -3.354 -0.052 1.185 C17 MOV 10 MOV N2 N2 N 0 1 N N N -0.516 -6.457 -1.522 -2.879 1.037 0.320 N2 MOV 11 MOV C7 C9 C 0 1 N N N 0.232 -7.655 -1.586 -1.537 1.278 0.175 C7 MOV 12 MOV N3 N3 N 0 1 N N N -0.485 -8.794 -1.541 -1.071 2.518 0.127 N3 MOV 13 MOV C8 C10 C 0 1 N N N 0.088 -10.003 -1.564 0.229 2.771 -0.014 C8 MOV 14 MOV O1 O2 O 0 1 N N N -0.606 -11.017 -1.525 0.594 3.934 -0.051 O1 MOV 15 MOV N4 N4 N 0 1 N N N 1.468 -10.112 -1.635 1.157 1.804 -0.116 N4 MOV 16 MOV C9 C11 C 0 1 Y N N 2.047 -11.378 -1.648 2.507 2.146 -0.261 C9 MOV 17 MOV C13 C12 C 0 1 Y N N 2.347 -11.976 -2.860 3.058 2.327 -1.528 C13 MOV 18 MOV C22 C13 C 0 1 N N N 2.037 -11.248 -4.165 2.217 2.159 -2.766 C22 MOV 19 MOV C12 C14 C 0 1 Y N N 2.924 -13.240 -2.857 4.398 2.665 -1.620 C12 MOV 20 MOV C11 C15 C 0 1 Y N N 3.178 -13.859 -1.638 5.139 2.811 -0.462 C11 MOV 21 MOV N5 N5 N 0 1 Y N N 2.882 -13.267 -0.492 4.588 2.633 0.723 N5 MOV 22 MOV C10 C16 C 0 1 Y N N 2.320 -12.047 -0.454 3.315 2.316 0.855 C10 MOV 23 MOV C14 C17 C 0 1 N N N 2.006 -11.420 0.913 2.732 2.131 2.233 C14 MOV 24 MOV C16 C18 C 0 1 N N N 0.986 -12.270 1.683 3.480 1.009 2.956 C16 MOV 25 MOV C15 C19 C 0 1 N N N 3.303 -11.287 1.711 2.874 3.432 3.026 C15 MOV 26 MOV C2 C20 C 0 1 Y N N 2.258 -8.966 -1.680 0.786 0.474 -0.078 C2 MOV 27 MOV N1 N6 N 0 1 Y N N 3.595 -9.086 -1.744 1.676 -0.498 -0.170 N1 MOV 28 MOV C1 C21 C 0 1 Y N N 1.642 -7.717 -1.656 -0.582 0.168 0.076 C1 MOV 29 MOV C5 C22 C 0 1 Y N N 2.467 -6.591 -1.708 -0.992 -1.168 0.119 C5 MOV 30 MOV C4 C23 C 0 1 Y N N 3.854 -6.742 -1.782 -0.033 -2.142 0.008 C4 MOV 31 MOV F1 F1 F 0 1 N N N 4.658 -5.663 -1.836 -0.380 -3.447 0.044 F1 MOV 32 MOV C3 C24 C 0 1 Y N N 4.408 -8.024 -1.795 1.312 -1.773 -0.122 C3 MOV 33 MOV C6 C25 C 0 1 Y N N 5.789 -8.217 -1.865 2.344 -2.827 -0.242 C6 MOV 34 MOV C30 C26 C 0 1 Y N N 6.635 -7.660 -0.895 2.384 -3.878 0.677 C30 MOV 35 MOV F2 F2 F 0 1 N N N 6.144 -6.931 0.129 1.479 -3.937 1.679 F2 MOV 36 MOV C29 C27 C 0 1 Y N N 8.011 -7.850 -0.968 3.351 -4.859 0.559 C29 MOV 37 MOV C28 C28 C 0 1 Y N N 8.550 -8.602 -2.005 4.279 -4.803 -0.465 C28 MOV 38 MOV C27 C29 C 0 1 Y N N 7.719 -9.162 -2.966 4.249 -3.766 -1.380 C27 MOV 39 MOV C26 C30 C 0 1 Y N N 6.343 -8.975 -2.901 3.282 -2.779 -1.280 C26 MOV 40 MOV O3 O3 O 0 1 N N N 5.556 -9.536 -3.856 3.253 -1.761 -2.178 O3 MOV 41 MOV H1 H1 H 0 1 N N N -2.190 -8.055 -0.145 -2.450 2.297 -1.949 H1 MOV 42 MOV H2 H2 H 0 1 N N N -2.388 -6.374 0.457 -3.880 3.357 -1.938 H2 MOV 43 MOV H3 H3 H 0 1 N N N -3.700 -7.147 -0.497 -2.601 3.575 -0.719 H3 MOV 44 MOV H4 H4 H 0 1 N N N -2.233 -7.220 -2.484 -4.465 2.418 0.338 H4 MOV 45 MOV H5 H5 H 0 1 N N N -2.160 -4.845 -3.007 -5.627 1.512 -1.586 H5 MOV 46 MOV H6 H6 H 0 1 N N N -3.639 -5.197 -2.051 -4.213 0.529 -2.047 H6 MOV 47 MOV H7 H7 H 0 1 N N N -4.099 -2.457 -2.332 -6.643 -2.449 0.321 H7 MOV 48 MOV H8 H8 H 0 1 N N N -4.676 -3.968 -1.550 -6.695 -1.329 1.704 H8 MOV 49 MOV H9 H9 H 0 1 N N N -6.273 -2.141 -1.261 -8.920 -1.728 -0.348 H9 MOV 50 MOV H10 H10 H 0 1 N N N -5.589 -2.652 0.319 -8.914 -2.365 1.314 H10 MOV 51 MOV H11 H11 H 0 1 N N N -5.012 -1.141 -0.463 -8.972 -0.609 1.035 H11 MOV 52 MOV H12 H12 H 0 1 N N N -0.976 -4.750 0.650 -4.775 -1.670 1.021 H12 MOV 53 MOV H13 H13 H 0 1 N N N -0.372 -3.293 -0.210 -3.665 -1.526 -0.365 H13 MOV 54 MOV H14 H14 H 0 1 N N N 1.023 -5.363 -0.552 -3.917 0.363 2.021 H14 MOV 55 MOV H15 H15 H 0 1 N N N 0.402 -4.623 -2.067 -2.504 -0.620 1.562 H15 MOV 56 MOV H16 H16 H 0 1 N N N 1.020 -11.505 -4.496 2.263 1.122 -3.099 H16 MOV 57 MOV H17 H17 H 0 1 N N N 2.106 -10.162 -4.004 1.183 2.423 -2.542 H17 MOV 58 MOV H18 H18 H 0 1 N N N 2.761 -11.552 -4.935 2.596 2.811 -3.554 H18 MOV 59 MOV H19 H19 H 0 1 N N N 3.171 -13.733 -3.785 4.859 2.813 -2.586 H19 MOV 60 MOV H20 H20 H 0 1 N N N 3.625 -14.842 -1.626 6.185 3.074 -0.528 H20 MOV 61 MOV H21 H21 H 0 1 N N N 1.583 -10.417 0.753 1.677 1.870 2.149 H21 MOV 62 MOV H22 H22 H 0 1 N N N 0.778 -11.802 2.656 3.058 0.875 3.952 H22 MOV 63 MOV H23 H23 H 0 1 N N N 0.054 -12.339 1.103 3.379 0.083 2.391 H23 MOV 64 MOV H24 H24 H 0 1 N N N 1.395 -13.279 1.842 4.535 1.271 3.040 H24 MOV 65 MOV H25 H25 H 0 1 N N N 3.086 -10.839 2.692 2.341 4.231 2.510 H25 MOV 66 MOV H26 H26 H 0 1 N N N 3.749 -12.282 1.854 2.452 3.298 4.022 H26 MOV 67 MOV H27 H27 H 0 1 N N N 4.007 -10.645 1.162 3.928 3.694 3.109 H27 MOV 68 MOV H28 H28 H 0 1 N N N 2.032 -5.603 -1.691 -2.034 -1.426 0.236 H28 MOV 69 MOV H29 H29 H 0 1 N N N 8.658 -7.415 -0.221 3.383 -5.672 1.270 H29 MOV 70 MOV H30 H30 H 0 1 N N N 9.618 -8.751 -2.063 5.032 -5.573 -0.551 H30 MOV 71 MOV H31 H31 H 0 1 N N N 8.144 -9.746 -3.769 4.974 -3.732 -2.179 H31 MOV 72 MOV H32 H32 H 0 1 N N N 4.646 -9.324 -3.682 2.707 -1.939 -2.956 H32 MOV 73 # # 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 MOV C22 C13 SING N N 1 MOV O3 C26 SING N N 2 MOV C27 C26 DOUB Y N 3 MOV C27 C28 SING Y N 4 MOV C26 C6 SING Y N 5 MOV C13 C12 DOUB Y N 6 MOV C13 C9 SING Y N 7 MOV C12 C11 SING Y N 8 MOV C19 C20 SING N N 9 MOV C19 N6 SING N N 10 MOV C28 C29 DOUB Y N 11 MOV C6 C3 SING N N 12 MOV C6 C30 DOUB Y N 13 MOV F1 C4 SING N N 14 MOV C3 C4 DOUB Y N 15 MOV C3 N1 SING Y N 16 MOV C4 C5 SING Y N 17 MOV N1 C2 DOUB Y N 18 MOV C5 C1 DOUB Y N 19 MOV C2 C1 SING Y N 20 MOV C2 N4 SING N N 21 MOV C20 N2 SING N N 22 MOV C20 C21 SING N N 23 MOV C1 C7 SING N N 24 MOV C9 N4 SING N N 25 MOV C9 C10 DOUB Y N 26 MOV C11 N5 DOUB Y N 27 MOV N4 C8 SING N N 28 MOV C7 N3 DOUB N N 29 MOV C7 N2 SING N N 30 MOV C8 N3 SING N N 31 MOV C8 O1 DOUB N N 32 MOV N2 C17 SING N N 33 MOV C24 C23 SING N N 34 MOV C24 C25 SING N N 35 MOV C17 C18 SING N N 36 MOV N6 C23 SING N N 37 MOV N6 C18 SING N N 38 MOV C29 C30 SING Y N 39 MOV C30 F2 SING N N 40 MOV C23 O2 DOUB N N 41 MOV N5 C10 SING Y N 42 MOV C10 C14 SING N N 43 MOV C14 C16 SING N N 44 MOV C14 C15 SING N N 45 MOV C21 H1 SING N N 46 MOV C21 H2 SING N N 47 MOV C21 H3 SING N N 48 MOV C20 H4 SING N N 49 MOV C19 H5 SING N N 50 MOV C19 H6 SING N N 51 MOV C24 H7 SING N N 52 MOV C24 H8 SING N N 53 MOV C25 H9 SING N N 54 MOV C25 H10 SING N N 55 MOV C25 H11 SING N N 56 MOV C18 H12 SING N N 57 MOV C18 H13 SING N N 58 MOV C17 H14 SING N N 59 MOV C17 H15 SING N N 60 MOV C22 H16 SING N N 61 MOV C22 H17 SING N N 62 MOV C22 H18 SING N N 63 MOV C12 H19 SING N N 64 MOV C11 H20 SING N N 65 MOV C14 H21 SING N N 66 MOV C16 H22 SING N N 67 MOV C16 H23 SING N N 68 MOV C16 H24 SING N N 69 MOV C15 H25 SING N N 70 MOV C15 H26 SING N N 71 MOV C15 H27 SING N N 72 MOV C5 H28 SING N N 73 MOV C29 H29 SING N N 74 MOV C28 H30 SING N N 75 MOV C27 H31 SING N N 76 MOV O3 H32 SING N N 77 # # 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 MOV SMILES ACDLabs 12.01 "CC1N(CCN(C1)C(=O)CC)C3=NC(=O)N(c2c(nccc2C)C(C)C)c4c3cc(F)c(n4)c5c(F)cccc5O" MOV InChI InChI 1.03 "InChI=1S/C30H32F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h7-11,14,16,18,39H,6,12-13,15H2,1-5H3/t18-/m0/s1" MOV InChIKey InChI 1.03 ZIXPBHVQXGLHAG-SFHVURJKSA-N MOV SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN([C@@H](C)C1)C2=NC(=O)N(c3nc(c(F)cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C" MOV SMILES CACTVS 3.385 "CCC(=O)N1CCN([CH](C)C1)C2=NC(=O)N(c3nc(c(F)cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C" MOV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN([C@H](C1)C)C2=NC(=O)N(c3c2cc(c(n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)C" MOV SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(C(C1)C)C2=NC(=O)N(c3c2cc(c(n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)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 MOV "SYSTEMATIC NAME" ACDLabs 12.01 "6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-2(1H)-one" MOV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-fluoranyl-7-(2-fluoranyl-6-oxidanyl-phenyl)-4-[(2~{S})-2-methyl-4-propanoyl-piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)pyrido[2,3-d]pyrimidin-2-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 MOV "Create component" 2019-04-10 RCSB MOV "Initial release" 2019-11-06 RCSB MOV "Modify name" 2019-12-11 RCSB MOV "Modify synonyms" 2019-12-11 RCSB MOV "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MOV _pdbx_chem_comp_synonyms.name "6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-2(1H)-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##