data_6FI
# 
_chem_comp.id                                    6FI 
_chem_comp.name                                  "6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonyl-pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-09-10 
_chem_comp.pdbx_modified_date                    2022-09-09 
_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                        364.462 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6FI 
_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        7VD4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
6FI C13 C1  C 0 1 Y N N -12.768 4.556  -12.538 1.759  0.175  0.051  C13  6FI 1  
6FI C15 C2  C 0 1 Y N N -11.592 4.512  -14.649 1.541  -2.221 0.113  C15  6FI 2  
6FI C20 C3  C 0 1 N N N -14.095 4.514  -15.916 4.453  0.002  0.116  C20  6FI 3  
6FI C21 C4  C 0 1 N N N -15.509 4.096  -16.390 5.945  -0.334 0.158  C21  6FI 4  
6FI C22 C5  C 0 1 N N N -15.912 2.678  -15.926 6.760  0.961  0.140  C22  6FI 5  
6FI C24 C6  C 0 1 N N N -14.350 1.557  -17.381 8.611  -0.055 -1.045 C24  6FI 6  
6FI C01 C7  C 0 1 Y N N -8.069  5.539  -9.738  -3.775 0.628  -0.074 C01  6FI 7  
6FI C03 C8  C 0 1 Y N N -6.688  5.172  -11.497 -4.089 -1.654 -0.018 C03  6FI 8  
6FI C04 C9  C 0 1 Y N N -7.791  4.930  -12.335 -2.707 -1.834 0.019  C04  6FI 9  
6FI C05 C10 C 0 1 Y N N -9.050  5.003  -11.771 -1.894 -0.703 -0.000 C05  6FI 10 
6FI C08 C11 C 0 1 N N N -9.752  5.152  -7.294  -4.696 2.708  1.605  C08  6FI 11 
6FI C11 C12 C 0 1 Y N N -10.367 4.779  -12.586 -0.418 -0.836 0.036  C11  6FI 12 
6FI C12 C13 C 0 1 Y N N -11.559 4.735  -11.876 0.387  0.302  0.017  C12  6FI 13 
6FI C14 C14 C 0 1 Y N N -12.780 4.445  -13.917 2.340  -1.085 0.099  C14  6FI 14 
6FI C16 C15 C 0 1 Y N N -10.377 4.679  -13.978 0.168  -2.101 0.079  C16  6FI 15 
6FI C18 C16 C 0 1 N N N -5.146  4.958  -13.472 -4.392 -4.104 0.044  C18  6FI 16 
6FI C25 C17 C 0 1 N N N -15.171 0.461  -15.421 8.998  1.847  0.403  C25  6FI 17 
6FI N02 N1  N 0 1 Y N N -6.848  5.473  -10.219 -4.577 -0.417 -0.063 N02  6FI 18 
6FI N06 N2  N 0 1 Y N N -9.144  5.324  -10.494 -2.465 0.502  -0.047 N06  6FI 19 
6FI N17 N3  N 0 1 N N N -5.338  5.093  -12.037 -4.941 -2.747 -0.007 N17  6FI 20 
6FI N23 N4  N 0 1 N N N -14.781 1.744  -15.997 8.193  0.639  0.180  N23  6FI 21 
6FI O09 O1  O 0 1 N N N -8.483  7.433  -7.903  -3.468 3.041  -0.740 O09  6FI 22 
6FI O10 O2  O 0 1 N N N -7.095  5.695  -7.232  -5.736 2.055  -0.764 O10  6FI 23 
6FI O19 O3  O 0 1 N N N -14.043 4.278  -14.530 3.692  -1.207 0.132  O19  6FI 24 
6FI S07 S1  S 0 1 N N N -8.310  5.983  -8.007  -4.476 2.244  -0.135 S07  6FI 25 
6FI H1  H1  H 0 0 N N N -13.691 4.504  -11.980 2.383  1.056  0.036  H131 6FI 26 
6FI H2  H2  H 0 0 N N N -11.612 4.435  -15.726 1.996  -3.200 0.147  H151 6FI 27 
6FI H3  H3  H 0 0 N N N -13.330 3.914  -16.431 4.192  0.608  0.984  H201 6FI 28 
6FI H4  H4  H 0 0 N N N -13.926 5.581  -16.125 4.232  0.558  -0.795 H202 6FI 29 
6FI H5  H5  H 0 0 N N N -15.532 4.124  -17.489 6.167  -0.890 1.069  H211 6FI 30 
6FI H6  H6  H 0 0 N N N -16.239 4.815  -15.990 6.206  -0.939 -0.710 H212 6FI 31 
6FI H7  H7  H 0 0 N N N -16.267 2.730  -14.886 6.538  1.517  -0.771 H221 6FI 32 
6FI H8  H8  H 0 0 N N N -16.722 2.308  -16.572 6.499  1.567  1.008  H222 6FI 33 
6FI H9  H9  H 0 0 N N N -13.504 0.855  -17.410 8.421  0.585  -1.907 H242 6FI 34 
6FI H10 H10 H 0 0 N N N -15.184 1.151  -17.973 9.676  -0.282 -0.989 H243 6FI 35 
6FI H11 H11 H 0 0 N N N -14.039 2.524  -17.802 8.047  -0.982 -1.149 H241 6FI 36 
6FI H12 H12 H 0 0 N N N -7.659  4.696  -13.381 -2.278 -2.825 0.056  H041 6FI 37 
6FI H13 H13 H 0 0 N N N -9.863  5.449  -6.241  -3.728 2.703  2.107  H082 6FI 38 
6FI H14 H14 H 0 0 N N N -10.655 5.440  -7.853  -5.130 3.706  1.663  H081 6FI 39 
6FI H15 H15 H 0 0 N N N -9.615  4.062  -7.355  -5.361 1.993  2.090  H083 6FI 40 
6FI H16 H16 H 0 0 N N N -11.547 4.841  -10.801 -0.065 1.283  -0.024 H121 6FI 41 
6FI H17 H17 H 0 0 N N N -9.452  4.730  -14.533 -0.452 -2.985 0.090  H161 6FI 42 
6FI H18 H18 H 0 0 N N N -4.070  4.914  -13.696 -3.759 -4.272 -0.828 H182 6FI 43 
6FI H19 H19 H 0 0 N N N -5.631  4.035  -13.821 -3.800 -4.223 0.951  H181 6FI 44 
6FI H20 H20 H 0 0 N N N -5.592  5.823  -13.984 -5.208 -4.826 0.045  H183 6FI 45 
6FI H21 H21 H 0 0 N N N -15.494 0.609  -14.380 8.822  2.555  -0.407 H252 6FI 46 
6FI H22 H22 H 0 0 N N N -16.000 0.034  -16.005 8.715  2.302  1.352  H251 6FI 47 
6FI H23 H23 H 0 0 N N N -14.313 -0.227 -15.444 10.055 1.580  0.428  H253 6FI 48 
6FI H24 H24 H 0 0 N N N -4.900  4.302  -11.610 -5.902 -2.613 -0.032 H171 6FI 49 
# 
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 
6FI C24 N23 SING N N 1  
6FI C21 C22 SING N N 2  
6FI C21 C20 SING N N 3  
6FI N23 C22 SING N N 4  
6FI N23 C25 SING N N 5  
6FI C20 O19 SING N N 6  
6FI C15 C16 DOUB Y N 7  
6FI C15 C14 SING Y N 8  
6FI O19 C14 SING N N 9  
6FI C16 C11 SING Y N 10 
6FI C14 C13 DOUB Y N 11 
6FI C18 N17 SING N N 12 
6FI C11 C12 DOUB Y N 13 
6FI C11 C05 SING N N 14 
6FI C13 C12 SING Y N 15 
6FI C04 C05 DOUB Y N 16 
6FI C04 C03 SING Y N 17 
6FI N17 C03 SING N N 18 
6FI C05 N06 SING Y N 19 
6FI C03 N02 DOUB Y N 20 
6FI N06 C01 DOUB Y N 21 
6FI N02 C01 SING Y N 22 
6FI C01 S07 SING N N 23 
6FI S07 O09 DOUB N N 24 
6FI S07 C08 SING N N 25 
6FI S07 O10 DOUB N N 26 
6FI C13 H1  SING N N 27 
6FI C15 H2  SING N N 28 
6FI C20 H3  SING N N 29 
6FI C20 H4  SING N N 30 
6FI C21 H5  SING N N 31 
6FI C21 H6  SING N N 32 
6FI C22 H7  SING N N 33 
6FI C22 H8  SING N N 34 
6FI C24 H9  SING N N 35 
6FI C24 H10 SING N N 36 
6FI C24 H11 SING N N 37 
6FI C04 H12 SING N N 38 
6FI C08 H13 SING N N 39 
6FI C08 H14 SING N N 40 
6FI C08 H15 SING N N 41 
6FI C12 H16 SING N N 42 
6FI C16 H17 SING N N 43 
6FI C18 H18 SING N N 44 
6FI C18 H19 SING N N 45 
6FI C18 H20 SING N N 46 
6FI C25 H21 SING N N 47 
6FI C25 H22 SING N N 48 
6FI C25 H23 SING N N 49 
6FI N17 H24 SING N N 50 
# 
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 
6FI InChI            InChI                1.03  "InChI=1S/C17H24N4O3S/c1-18-16-12-15(19-17(20-16)25(4,22)23)13-6-8-14(9-7-13)24-11-5-10-21(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,18,19,20)" 
6FI InChIKey         InChI                1.03  YBXAQIKRNSWPHA-UHFFFAOYSA-N                                                                                                           
6FI SMILES_CANONICAL CACTVS               3.385 "CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc(OCCCN(C)C)cc2"                                                                                       
6FI SMILES           CACTVS               3.385 "CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc(OCCCN(C)C)cc2"                                                                                       
6FI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cc(nc(n1)S(=O)(=O)C)c2ccc(cc2)OCCCN(C)C"                                                                                         
6FI SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1cc(nc(n1)S(=O)(=O)C)c2ccc(cc2)OCCCN(C)C"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           6FI 
_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        "6-[4-[3-(dimethylamino)propoxy]phenyl]-~{N}-methyl-2-methylsulfonyl-pyrimidin-4-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 
6FI "Create component" 2021-09-10 PDBJ 
6FI "Initial release"  2022-09-14 RCSB 
# 
