data_9MF
# 
_chem_comp.id                                    9MF 
_chem_comp.name                                  "methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         HN37 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-12 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        340.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9MF 
_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        8IZY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
9MF C13  C1  C 0 1 N N N N N N 107.978 113.704 106.177 2.224  1.178  -2.132 C13  9MF 1  
9MF C15  C2  C 0 1 N N N N N N 107.131 119.493 104.021 -1.940 -2.913 0.057  C15  9MF 2  
9MF C17  C3  C 0 1 N N N N N N 108.446 121.345 105.511 -2.826 -2.009 2.381  C17  9MF 3  
9MF C20  C4  C 0 1 Y N N N N N 104.732 116.726 103.659 -2.376 1.313  -0.896 C20  9MF 4  
9MF C21  C5  C 0 1 Y N N N N N 103.755 116.234 102.810 -2.966 2.365  -0.222 C21  9MF 5  
9MF C22  C6  C 0 1 Y N N N N N 102.475 116.761 102.846 -4.165 2.175  0.443  C22  9MF 6  
9MF C24  C7  C 0 1 Y N N N N N 103.148 118.272 104.578 -4.177 -0.122 -0.237 C24  9MF 7  
9MF C01  C8  C 0 1 N N N N N N 111.589 117.149 105.410 3.014  -2.455 1.233  C01  9MF 8  
9MF C02  C9  C 0 1 Y N N N N N 110.116 116.758 105.451 2.086  -1.716 0.305  C02  9MF 9  
9MF C03  C10 C 0 1 Y N N N N N 109.153 117.703 105.154 0.761  -2.093 0.209  C03  9MF 10 
9MF C04  C11 C 0 1 Y N N N N N 107.812 117.366 105.183 -0.095 -1.411 -0.646 C04  9MF 11 
9MF C05  C12 C 0 1 Y N N N N N 107.438 116.077 105.516 0.381  -0.350 -1.405 C05  9MF 12 
9MF C06  C13 C 0 1 Y N N N N N 108.400 115.126 105.814 1.706  0.027  -1.309 C06  9MF 13 
9MF C07  C14 C 0 1 Y N N N N N 109.741 115.467 105.779 2.560  -0.652 -0.450 C07  9MF 14 
9MF N08  N1  N 0 1 N N N N N N 110.751 114.473 106.093 3.904  -0.265 -0.349 N08  9MF 15 
9MF C09  C15 C 0 1 N N N N N N 111.249 114.363 107.451 4.237  0.841  0.345  C09  9MF 16 
9MF O10  O1  O 0 1 N N N N N N 110.861 115.115 108.278 3.385  1.451  0.961  O10  9MF 17 
9MF O11  O2  O 0 1 N N N N N N 112.178 113.376 107.786 5.514  1.270  0.357  O11  9MF 18 
9MF C12  C16 C 0 1 N N N N N N 112.414 113.266 109.160 5.799  2.468  1.126  C12  9MF 19 
9MF N14  N2  N 0 1 N N N N N N 106.808 118.371 104.880 -1.438 -1.794 -0.743 N14  9MF 20 
9MF C16  C17 C 0 1 N N N N N N 107.865 120.547 104.850 -2.433 -2.410 1.349  C16  9MF 21 
9MF C18  C18 C 0 1 N N N N N N 105.491 118.299 105.489 -2.341 -1.075 -1.645 C18  9MF 22 
9MF C19  C19 C 0 1 Y N N N N N 104.429 117.749 104.539 -2.982 0.071  -0.906 C19  9MF 23 
9MF C23  C20 C 0 1 Y N N N N N 102.171 117.780 103.730 -4.772 0.931  0.433  C23  9MF 24 
9MF F25  F1  F 0 1 N N N N N N 101.511 116.277 102.011 -4.743 3.203  1.102  F25  9MF 25 
9MF H132 H1  H 0 0 N N N N N N 107.920 113.094 105.264 2.168  2.096  -1.549 H132 9MF 26 
9MF H133 H2  H 0 0 N N N N N N 108.717 113.266 106.864 3.260  0.987  -2.412 H133 9MF 27 
9MF H131 H3  H 0 0 N N N N N N 106.993 113.728 106.666 1.617  1.282  -3.033 H131 9MF 28 
9MF H151 H4  H 0 0 N N N N N N 106.206 119.923 103.610 -2.754 -3.404 -0.476 H151 9MF 29 
9MF H152 H5  H 0 0 N N N N N N 107.776 119.155 103.197 -1.135 -3.628 0.228  H152 9MF 30 
9MF H171 H6  H 0 0 N N N N N N 108.964 122.057 106.101 -3.178 -1.651 3.303  H171 9MF 31 
9MF H201 H7  H 0 0 N N N N N N 105.729 116.312 103.634 -1.443 1.462  -1.419 H201 9MF 32 
9MF H211 H8  H 0 0 N N N N N N 103.992 115.438 102.119 -2.492 3.336  -0.215 H211 9MF 33 
9MF H241 H9  H 0 0 N N N N N N 102.910 119.065 105.271 -4.650 -1.092 -0.246 H241 9MF 34 
9MF H013 H10 H 0 0 N N N N N N 111.900 117.511 106.401 2.995  -1.986 2.217  H013 9MF 35 
9MF H011 H11 H 0 0 N N N N N N 112.193 116.272 105.134 2.692  -3.493 1.319  H011 9MF 36 
9MF H012 H12 H 0 0 N N N N N N 111.736 117.945 104.665 4.029  -2.422 0.835  H012 9MF 37 
9MF H031 H13 H 0 0 N N N N N N 109.449 118.710 104.898 0.390  -2.918 0.799  H031 9MF 38 
9MF H051 H14 H 0 0 N N N N N N 106.392 115.811 105.544 -0.284 0.180  -2.070 H051 9MF 39 
9MF H081 H15 H 0 0 N N N N N N 111.101 113.868 105.378 4.595  -0.794 -0.778 H081 9MF 40 
9MF H121 H16 H 0 0 N N N N N N 113.153 112.472 109.343 5.214  3.300  0.733  H121 9MF 41 
9MF H122 H17 H 0 0 N N N N N N 112.801 114.222 109.543 5.537  2.301  2.171  H122 9MF 42 
9MF H123 H18 H 0 0 N N N N N N 111.474 113.018 109.675 6.861  2.703  1.051  H123 9MF 43 
9MF H181 H19 H 0 0 N N N N N N 105.193 119.310 105.802 -1.775 -0.688 -2.493 H181 9MF 44 
9MF H182 H20 H 0 0 N N N N N N 105.547 117.644 106.371 -3.114 -1.755 -2.003 H182 9MF 45 
9MF H231 H21 H 0 0 N N N N N N 101.173 118.191 103.759 -5.707 0.781  0.952  H231 9MF 46 
# 
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 
9MF F25 C22  SING N N 1  
9MF C21 C22  DOUB Y N 2  
9MF C21 C20  SING Y N 3  
9MF C22 C23  SING Y N 4  
9MF C20 C19  DOUB Y N 5  
9MF C23 C24  DOUB Y N 6  
9MF C15 C16  SING N N 7  
9MF C15 N14  SING N N 8  
9MF C19 C24  SING Y N 9  
9MF C19 C18  SING N N 10 
9MF C16 C17  TRIP N N 11 
9MF N14 C04  SING N N 12 
9MF N14 C18  SING N N 13 
9MF C03 C04  DOUB Y N 14 
9MF C03 C02  SING Y N 15 
9MF C04 C05  SING Y N 16 
9MF C01 C02  SING N N 17 
9MF C02 C07  DOUB Y N 18 
9MF C05 C06  DOUB Y N 19 
9MF C07 C06  SING Y N 20 
9MF C07 N08  SING N N 21 
9MF C06 C13  SING N N 22 
9MF N08 C09  SING N N 23 
9MF C09 O11  SING N N 24 
9MF C09 O10  DOUB N N 25 
9MF O11 C12  SING N N 26 
9MF C13 H132 SING N N 27 
9MF C13 H133 SING N N 28 
9MF C13 H131 SING N N 29 
9MF C15 H151 SING N N 30 
9MF C15 H152 SING N N 31 
9MF C17 H171 SING N N 32 
9MF C20 H201 SING N N 33 
9MF C21 H211 SING N N 34 
9MF C24 H241 SING N N 35 
9MF C01 H013 SING N N 36 
9MF C01 H011 SING N N 37 
9MF C01 H012 SING N N 38 
9MF C03 H031 SING N N 39 
9MF C05 H051 SING N N 40 
9MF N08 H081 SING N N 41 
9MF C12 H121 SING N N 42 
9MF C12 H122 SING N N 43 
9MF C12 H123 SING N N 44 
9MF C18 H181 SING N N 45 
9MF C18 H182 SING N N 46 
9MF C23 H231 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 
9MF InChI            InChI                1.06  "InChI=1S/C20H21FN2O2/c1-5-10-23(13-16-6-8-17(21)9-7-16)18-11-14(2)19(15(3)12-18)22-20(24)25-4/h1,6-9,11-12H,10,13H2,2-4H3,(H,22,24)" 
9MF InChIKey         InChI                1.06  HXUBJZRAVCPBRH-UHFFFAOYSA-N                                                                                                           
9MF SMILES_CANONICAL CACTVS               3.385 "COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F)cc2"                                                                                           
9MF SMILES           CACTVS               3.385 "COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F)cc2"                                                                                           
9MF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1NC(=O)OC)C)N(CC#C)Cc2ccc(cc2)F"                                                                                           
9MF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1NC(=O)OC)C)N(CC#C)Cc2ccc(cc2)F"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           9MF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "methyl ~{N}-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9MF "Create component" 2023-04-12 PDBC 
9MF "Initial release"  2023-11-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      9MF 
_pdbx_chem_comp_synonyms.name         HN37 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
