data_XVK
# 
_chem_comp.id                                    XVK 
_chem_comp.name                                  "6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 F2 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-13 
_chem_comp.pdbx_modified_date                    2023-10-06 
_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                        374.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XVK 
_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        8FGL 
_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 
XVK C13 C1  C 0 1 Y N N -7.354  34.902 -40.318 -0.184 -3.185 0.408  C13 XVK 1  
XVK C15 C2  C 0 1 Y N N -6.912  33.656 -38.293 -1.375 -1.337 -0.545 C15 XVK 2  
XVK C17 C3  C 0 1 N N N -6.049  33.483 -37.054 -2.676 -0.682 -0.929 C17 XVK 3  
XVK C22 C4  C 0 1 N N N -4.192  31.980 -35.174 -5.512 -0.198 -0.323 C22 XVK 4  
XVK C26 C5  C 0 1 N N N -5.646  30.078 -35.382 -4.852 1.807  0.862  C26 XVK 5  
XVK C14 C6  C 0 1 Y N N -6.607  34.704 -39.161 -1.379 -2.583 0.055  C14 XVK 6  
XVK C18 C7  C 0 1 N N N -6.344  32.154 -36.356 -3.185 0.165  0.239  C18 XVK 7  
XVK C23 C8  C 0 1 N N N -3.027  31.039 -34.867 -6.793 0.499  -0.789 C23 XVK 8  
XVK C25 C9  C 0 1 N N N -4.484  29.134 -35.079 -6.134 2.503  0.397  C25 XVK 9  
XVK C16 C10 C 0 1 Y N N -7.984  32.797 -38.583 -0.177 -0.693 -0.793 C16 XVK 10 
XVK C11 C11 C 0 1 Y N N -8.742  33.011 -39.744 1.018  -1.292 -0.442 C11 XVK 11 
XVK C12 C12 C 0 1 Y N N -8.408  34.055 -40.604 1.017  -2.539 0.159  C12 XVK 12 
XVK C02 C13 C 0 1 Y N N -14.501 32.228 -39.839 6.296  0.683  -0.480 C02 XVK 13 
XVK C03 C14 C 0 1 Y N N -14.777 31.266 -40.810 6.494  2.031  -0.199 C03 XVK 14 
XVK C04 C15 C 0 1 Y N N -13.756 30.416 -41.218 5.457  2.762  0.352  C04 XVK 15 
XVK C05 C16 C 0 1 Y N N -12.481 30.533 -40.674 4.253  2.118  0.604  C05 XVK 16 
XVK C06 C17 C 0 1 Y N N -12.239 31.520 -39.721 4.126  0.778  0.301  C06 XVK 17 
XVK C07 C18 C 0 1 N N N -14.055 29.363 -42.238 5.631  4.225  0.672  C07 XVK 18 
XVK C08 C19 C 0 1 N N N -10.875 31.722 -39.086 2.822  0.074  0.572  C08 XVK 19 
XVK C09 C20 C 0 1 N N N -9.909  32.140 -40.177 2.322  -0.588 -0.714 C09 XVK 20 
XVK C27 C21 C 0 1 N N N -2.362  28.907 -33.982 -8.461 2.141  -0.166 C27 XVK 21 
XVK F12 F1  F 0 1 N N N -9.120  34.267 -41.730 2.184  -3.125 0.502  F12 XVK 22 
XVK F13 F2  F 0 1 N N N -7.073  35.909 -41.165 -0.188 -4.400 0.999  F13 XVK 23 
XVK N01 N1  N 0 1 Y N N -13.252 32.327 -39.342 5.131  0.106  -0.230 N01 XVK 24 
XVK N02 N2  N 0 1 N N N -15.452 33.097 -39.399 7.330  -0.064 -1.034 N02 XVK 25 
XVK N21 N3  N 0 1 N N N -5.168  31.306 -36.043 -4.453 0.804  -0.135 N21 XVK 26 
XVK N24 N4  N 0 1 N N N -3.508  29.805 -34.221 -7.192 1.502  0.209  N24 XVK 27 
XVK H1  H1  H 0 1 N N N -4.989  33.506 -37.349 -2.519 -0.045 -1.799 H1  XVK 28 
XVK H2  H2  H 0 1 N N N -6.254  34.308 -36.356 -3.412 -1.449 -1.169 H2  XVK 29 
XVK H3  H3  H 0 1 N N N -3.811  32.878 -35.682 -5.699 -0.711 0.620  H3  XVK 30 
XVK H4  H4  H 0 1 N N N -4.682  32.272 -34.233 -5.199 -0.922 -1.075 H4  XVK 31 
XVK H5  H5  H 0 1 N N N -6.146  30.347 -34.440 -4.058 2.544  0.974  H5  XVK 32 
XVK H6  H6  H 0 1 N N N -6.361  29.568 -36.044 -5.032 1.317  1.819  H6  XVK 33 
XVK H7  H7  H 0 1 N N N -5.785  35.367 -38.934 -2.315 -3.086 0.248  H7  XVK 34 
XVK H8  H8  H 0 1 N N N -6.858  32.378 -35.410 -3.342 -0.472 1.109  H8  XVK 35 
XVK H9  H9  H 0 1 N N N -7.013  31.573 -37.008 -2.449 0.932  0.479  H9  XVK 36 
XVK H10 H10 H 0 1 N N N -2.516  30.779 -35.806 -6.614 0.989  -1.745 H10 XVK 37 
XVK H11 H11 H 0 1 N N N -2.321  31.547 -34.194 -7.588 -0.239 -0.901 H11 XVK 38 
XVK H12 H12 H 0 1 N N N -4.866  28.239 -34.566 -6.447 3.228  1.148  H12 XVK 39 
XVK H13 H13 H 0 1 N N N -3.999  28.838 -36.021 -5.946 3.016  -0.547 H13 XVK 40 
XVK H14 H14 H 0 1 N N N -8.223  31.980 -37.919 -0.176 0.280  -1.262 H14 XVK 41 
XVK H15 H15 H 0 1 N N N -15.766 31.183 -41.237 7.444  2.500  -0.407 H15 XVK 42 
XVK H16 H16 H 0 1 N N N -11.690 29.868 -40.986 3.424  2.661  1.035  H16 XVK 43 
XVK H17 H17 H 0 1 N N N -13.873 29.765 -43.245 5.345  4.822  -0.193 H17 XVK 44 
XVK H18 H18 H 0 1 N N N -13.404 28.493 -42.068 4.999  4.489  1.520  H18 XVK 45 
XVK H19 H19 H 0 1 N N N -15.108 29.057 -42.151 6.674  4.421  0.920  H19 XVK 46 
XVK H20 H20 H 0 1 N N N -10.535 30.783 -38.625 2.973  -0.688 1.337  H20 XVK 47 
XVK H21 H21 H 0 1 N N N -10.933 32.507 -38.318 2.084  0.797  0.919  H21 XVK 48 
XVK H22 H22 H 0 1 N N N -10.480 32.697 -40.935 3.060  -1.311 -1.061 H22 XVK 49 
XVK H23 H23 H 0 1 N N N -9.496  31.225 -40.627 2.172  0.174  -1.479 H23 XVK 50 
XVK H24 H24 H 0 1 N N N -1.628  29.412 -33.337 -9.243 1.384  -0.233 H24 XVK 51 
XVK H25 H25 H 0 1 N N N -2.713  27.988 -33.489 -8.733 2.878  0.589  H25 XVK 52 
XVK H26 H26 H 0 1 N N N -1.891  28.651 -34.942 -8.348 2.633  -1.132 H26 XVK 53 
XVK H27 H27 H 0 1 N N N -15.050 33.719 -38.727 7.195  -1.003 -1.235 H27 XVK 54 
XVK H28 H28 H 0 1 N N N -15.805 33.624 -40.172 8.185  0.354  -1.219 H28 XVK 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 
XVK C07 C04 SING N N 1  
XVK F12 C12 SING N N 2  
XVK C04 C03 DOUB Y N 3  
XVK C04 C05 SING Y N 4  
XVK F13 C13 SING N N 5  
XVK C03 C02 SING Y N 6  
XVK C05 C06 DOUB Y N 7  
XVK C12 C13 DOUB Y N 8  
XVK C12 C11 SING Y N 9  
XVK C13 C14 SING Y N 10 
XVK C09 C11 SING N N 11 
XVK C09 C08 SING N N 12 
XVK C02 N02 SING N N 13 
XVK C02 N01 DOUB Y N 14 
XVK C11 C16 DOUB Y N 15 
XVK C06 N01 SING Y N 16 
XVK C06 C08 SING N N 17 
XVK C14 C15 DOUB Y N 18 
XVK C16 C15 SING Y N 19 
XVK C15 C17 SING N N 20 
XVK C17 C18 SING N N 21 
XVK C18 N21 SING N N 22 
XVK N21 C26 SING N N 23 
XVK N21 C22 SING N N 24 
XVK C26 C25 SING N N 25 
XVK C22 C23 SING N N 26 
XVK C25 N24 SING N N 27 
XVK C23 N24 SING N N 28 
XVK N24 C27 SING N N 29 
XVK C17 H1  SING N N 30 
XVK C17 H2  SING N N 31 
XVK C22 H3  SING N N 32 
XVK C22 H4  SING N N 33 
XVK C26 H5  SING N N 34 
XVK C26 H6  SING N N 35 
XVK C14 H7  SING N N 36 
XVK C18 H8  SING N N 37 
XVK C18 H9  SING N N 38 
XVK C23 H10 SING N N 39 
XVK C23 H11 SING N N 40 
XVK C25 H12 SING N N 41 
XVK C25 H13 SING N N 42 
XVK C16 H14 SING N N 43 
XVK C03 H15 SING N N 44 
XVK C05 H16 SING N N 45 
XVK C07 H17 SING N N 46 
XVK C07 H18 SING N N 47 
XVK C07 H19 SING N N 48 
XVK C08 H20 SING N N 49 
XVK C08 H21 SING N N 50 
XVK C09 H22 SING N N 51 
XVK C09 H23 SING N N 52 
XVK C27 H24 SING N N 53 
XVK C27 H25 SING N N 54 
XVK C27 H26 SING N N 55 
XVK N02 H27 SING N N 56 
XVK N02 H28 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 
XVK SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)CCc1cc(CCN2CCN(C)CC2)cc(F)c1F"                                                                                           
XVK InChI            InChI                1.06  "InChI=1S/C21H28F2N4/c1-15-11-18(25-20(24)12-15)4-3-17-13-16(14-19(22)21(17)23)5-6-27-9-7-26(2)8-10-27/h11-14H,3-10H2,1-2H3,(H2,24,25)" 
XVK InChIKey         InChI                1.06  DKLAHKWNKRMLJW-UHFFFAOYSA-N                                                                                                             
XVK SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2"                                                                                         
XVK SMILES           CACTVS               3.385 "CN1CCN(CC1)CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2"                                                                                         
XVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN3CCN(CC3)C"                                                                                           
XVK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN3CCN(CC3)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 
XVK "SYSTEMATIC NAME" ACDLabs              12.01 "6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine"        
XVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[2-[2,3-bis(fluoranyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-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 
XVK "Create component" 2022-12-13 RCSB 
XVK "Initial release"  2023-10-11 RCSB 
# 
