data_MG9 # _chem_comp.id MG9 _chem_comp.name ;2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F6 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AMG-3969 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 522.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MG9 _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 4MQU _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 MG9 C13 C13 C 0 1 Y N N 44.649 -20.877 -15.503 -4.865 -0.987 1.320 C13 MG9 1 MG9 C12 C12 C 0 1 Y N N 45.342 -19.693 -15.745 -4.791 -2.367 1.364 C12 MG9 2 MG9 C11 C11 C 0 1 Y N N 45.086 -18.585 -14.948 -4.710 -3.078 0.171 C11 MG9 3 MG9 N4 N4 N 0 1 N N N 45.739 -17.471 -15.168 -4.634 -4.466 0.200 N4 MG9 4 MG9 N3 N3 N 0 1 Y N N 44.182 -18.634 -13.939 -4.705 -2.445 -0.992 N3 MG9 5 MG9 C10 C10 C 0 1 Y N N 43.504 -19.758 -13.684 -4.775 -1.130 -1.064 C10 MG9 6 MG9 C9 C9 C 0 1 Y N N 43.717 -20.915 -14.461 -4.857 -0.361 0.080 C9 MG9 7 MG9 S1 S1 S 0 1 N N N 42.789 -22.330 -14.168 -4.957 1.394 -0.033 S1 MG9 8 MG9 O1 O1 O 0 1 N N N 43.532 -23.539 -14.635 -5.472 1.685 -1.325 O1 MG9 9 MG9 O2 O2 O 0 1 N N N 42.445 -22.378 -12.728 -5.574 1.839 1.168 O2 MG9 10 MG9 N2 N2 N 0 1 N N N 41.391 -22.203 -14.948 -3.407 1.976 -0.005 N2 MG9 11 MG9 C3 C3 C 0 1 N N N 40.813 -20.856 -14.746 -2.649 2.164 -1.252 C3 MG9 12 MG9 C2 C2 C 0 1 N N S 39.385 -20.747 -15.383 -1.289 1.472 -1.104 C2 MG9 13 MG9 C6 C6 C 0 1 N N N 38.512 -21.756 -14.739 -1.488 0.017 -0.999 C6 MG9 14 MG9 C7 C7 C 0 1 N N N 37.815 -22.587 -14.236 -1.646 -1.143 -0.916 C7 MG9 15 MG9 C8 C8 C 0 1 N N N 36.970 -23.617 -13.635 -1.844 -2.598 -0.812 C8 MG9 16 MG9 C4 C4 C 0 1 N N N 41.632 -22.428 -16.373 -2.754 2.325 1.265 C4 MG9 17 MG9 C1 C1 C 0 1 N N N 40.323 -22.353 -17.152 -1.388 1.633 1.317 C1 MG9 18 MG9 N1 N1 N 0 1 N N N 39.422 -21.245 -16.791 -0.623 1.964 0.109 N1 MG9 19 MG9 C5 C5 C 0 1 Y N N 38.406 -20.992 -17.679 0.686 1.485 0.198 C5 MG9 20 MG9 C14 C14 C 0 1 Y N N 37.265 -20.354 -17.275 1.492 1.853 1.268 C14 MG9 21 MG9 C15 C15 C 0 1 Y N N 36.237 -20.112 -18.183 2.785 1.377 1.352 C15 MG9 22 MG9 C18 C18 C 0 1 Y N N 38.478 -21.402 -19.003 1.183 0.633 -0.781 C18 MG9 23 MG9 C17 C17 C 0 1 Y N N 37.463 -21.130 -19.909 2.476 0.156 -0.687 C17 MG9 24 MG9 C16 C16 C 0 1 Y N N 36.307 -20.497 -19.501 3.279 0.534 0.373 C16 MG9 25 MG9 C19 C19 C 0 1 N N N 35.128 -20.228 -20.446 4.689 0.012 0.473 C19 MG9 26 MG9 C20 C20 C 0 1 N N N 34.743 -21.525 -21.168 4.667 -1.518 0.466 C20 MG9 27 MG9 F6 F6 F 0 1 N N N 33.685 -21.316 -21.953 5.961 -2.004 0.685 F6 MG9 28 MG9 F4 F4 F 0 1 N N N 34.429 -22.488 -20.279 3.819 -1.977 1.480 F4 MG9 29 MG9 F5 F5 F 0 1 N N N 35.785 -21.915 -21.896 4.202 -1.973 -0.772 F5 MG9 30 MG9 C21 C21 C 0 1 N N N 35.413 -19.093 -21.432 5.505 0.515 -0.720 C21 MG9 31 MG9 F3 F3 F 0 1 N N N 36.439 -19.368 -22.231 5.524 1.914 -0.714 F3 MG9 32 MG9 F1 F1 F 0 1 N N N 35.632 -17.970 -20.772 6.814 0.030 -0.628 F1 MG9 33 MG9 F2 F2 F 0 1 N N N 34.352 -18.893 -22.199 4.922 0.062 -1.908 F2 MG9 34 MG9 O3 O3 O 0 1 N N N 34.015 -19.917 -19.656 5.284 0.474 1.687 O3 MG9 35 MG9 H1 H1 H 0 1 N N N 44.829 -21.752 -16.110 -4.933 -0.408 2.229 H1 MG9 36 MG9 H2 H2 H 0 1 N N N 46.069 -19.638 -16.542 -4.795 -2.885 2.311 H2 MG9 37 MG9 H3 H3 H 0 1 N N N 45.448 -16.778 -14.509 -4.638 -4.934 1.050 H3 MG9 38 MG9 H4 H4 H 0 1 N N N 46.720 -17.635 -15.068 -4.578 -4.966 -0.629 H4 MG9 39 MG9 H5 H5 H 0 1 N N N 42.787 -19.780 -12.876 -4.768 -0.647 -2.031 H5 MG9 40 MG9 H6 H6 H 0 1 N N N 41.472 -20.110 -15.214 -3.197 1.721 -2.084 H6 MG9 41 MG9 H7 H7 H 0 1 N N N 40.740 -20.656 -13.667 -2.503 3.229 -1.435 H7 MG9 42 MG9 H8 H8 H 0 1 N N N 38.986 -19.725 -15.306 -0.672 1.694 -1.974 H8 MG9 43 MG9 H9 H9 H 0 1 N N N 36.405 -23.185 -12.796 -0.877 -3.090 -0.706 H9 MG9 44 MG9 H10 H10 H 0 1 N N N 36.268 -24.002 -14.390 -2.461 -2.819 0.060 H10 MG9 45 MG9 H11 H11 H 0 1 N N N 37.601 -24.440 -13.267 -2.341 -2.962 -1.711 H11 MG9 46 MG9 H12 H12 H 0 1 N N N 42.080 -23.423 -16.512 -2.619 3.405 1.324 H12 MG9 47 MG9 H13 H13 H 0 1 N N N 42.322 -21.659 -16.750 -3.370 1.987 2.099 H13 MG9 48 MG9 H14 H14 H 0 1 N N N 39.780 -23.296 -16.990 -0.838 1.964 2.198 H14 MG9 49 MG9 H15 H15 H 0 1 N N N 40.571 -22.252 -18.219 -1.539 0.554 1.367 H15 MG9 50 MG9 H16 H16 H 0 1 N N N 37.161 -20.037 -16.248 1.107 2.512 2.032 H16 MG9 51 MG9 H17 H17 H 0 1 N N N 35.350 -19.602 -17.838 3.412 1.663 2.184 H17 MG9 52 MG9 H18 H18 H 0 1 N N N 39.348 -21.948 -19.337 0.560 0.344 -1.614 H18 MG9 53 MG9 H19 H19 H 0 1 N N N 37.579 -21.417 -20.944 2.864 -0.503 -1.449 H19 MG9 54 MG9 H20 H20 H 0 1 N N N 33.848 -20.628 -19.049 4.818 0.192 2.486 H20 MG9 55 # # 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 MG9 F3 C21 SING N N 1 MG9 F2 C21 SING N N 2 MG9 F6 C20 SING N N 3 MG9 F5 C20 SING N N 4 MG9 C21 F1 SING N N 5 MG9 C21 C19 SING N N 6 MG9 C20 C19 SING N N 7 MG9 C20 F4 SING N N 8 MG9 C19 O3 SING N N 9 MG9 C19 C16 SING N N 10 MG9 C17 C16 DOUB Y N 11 MG9 C17 C18 SING Y N 12 MG9 C16 C15 SING Y N 13 MG9 C18 C5 DOUB Y N 14 MG9 C15 C14 DOUB Y N 15 MG9 C5 C14 SING Y N 16 MG9 C5 N1 SING N N 17 MG9 C1 N1 SING N N 18 MG9 C1 C4 SING N N 19 MG9 N1 C2 SING N N 20 MG9 C4 N2 SING N N 21 MG9 C12 C13 DOUB Y N 22 MG9 C12 C11 SING Y N 23 MG9 C13 C9 SING Y N 24 MG9 C2 C3 SING N N 25 MG9 C2 C6 SING N N 26 MG9 N4 C11 SING N N 27 MG9 N2 C3 SING N N 28 MG9 N2 S1 SING N N 29 MG9 C11 N3 DOUB Y N 30 MG9 C6 C7 TRIP N N 31 MG9 O1 S1 DOUB N N 32 MG9 C9 S1 SING N N 33 MG9 C9 C10 DOUB Y N 34 MG9 C7 C8 SING N N 35 MG9 S1 O2 DOUB N N 36 MG9 N3 C10 SING Y N 37 MG9 C13 H1 SING N N 38 MG9 C12 H2 SING N N 39 MG9 N4 H3 SING N N 40 MG9 N4 H4 SING N N 41 MG9 C10 H5 SING N N 42 MG9 C3 H6 SING N N 43 MG9 C3 H7 SING N N 44 MG9 C2 H8 SING N N 45 MG9 C8 H9 SING N N 46 MG9 C8 H10 SING N N 47 MG9 C8 H11 SING N N 48 MG9 C4 H12 SING N N 49 MG9 C4 H13 SING N N 50 MG9 C1 H14 SING N N 51 MG9 C1 H15 SING N N 52 MG9 C14 H16 SING N N 53 MG9 C15 H17 SING N N 54 MG9 C18 H18 SING N N 55 MG9 C17 H19 SING N N 56 MG9 O3 H20 SING N N 57 # # 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 MG9 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3" MG9 InChI InChI 1.03 "InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1" MG9 InChIKey InChI 1.03 SIFKNECWLVONIH-INIZCTEOSA-N MG9 SMILES_CANONICAL CACTVS 3.385 "CC#C[C@H]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" MG9 SMILES CACTVS 3.385 "CC#C[CH]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" MG9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#C[C@H]1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N" MG9 SMILES "OpenEye OEToolkits" 1.7.6 "CC#CC1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N" # # 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 MG9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol" MG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-[(2S)-4-(6-azanylpyridin-3-yl)sulfonyl-2-prop-1-ynyl-piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexakis(fluoranyl)propan-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MG9 "Create component" 2013-10-02 RCSB MG9 "Initial release" 2014-05-07 RCSB MG9 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MG9 _pdbx_chem_comp_synonyms.name AMG-3969 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##