data_8FX
# 
_chem_comp.id                                    8FX 
_chem_comp.name                                  "[6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 Cl N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-30 
_chem_comp.pdbx_modified_date                    2018-02-02 
_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                        411.888 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8FX 
_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        5XVG 
_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 
8FX C4  C1  C  0 1 Y N N -7.013 -12.251 18.935 0.510  -1.326 -0.138 C4  8FX 1  
8FX C5  C2  C  0 1 Y N N -7.072 -13.640 18.472 1.913  -1.137 -0.211 C5  8FX 2  
8FX C6  C3  C  0 1 Y N N -6.271 -14.076 17.332 2.401  0.132  -0.614 C6  8FX 3  
8FX N1  N1  N  0 1 Y N N -5.444 -13.159 16.689 1.521  1.097  -0.908 N1  8FX 4  
8FX N3  N2  N  0 1 Y N N -6.229 -11.395 18.310 -0.277 -0.308 -0.455 N3  8FX 5  
8FX C2  C4  C  0 1 Y N N -5.414 -11.864 17.137 0.225  0.868  -0.823 C2  8FX 6  
8FX CAA C5  C  0 1 Y N N -7.884 -14.539 19.091 2.816  -2.158 0.100  CAA 8FX 7  
8FX CAB C6  C  0 1 Y N N -7.918 -15.958 18.599 4.158  -1.920 0.012  CAB 8FX 8  
8FX CAC C7  C  0 1 Y N N -7.195 -16.361 17.559 4.639  -0.674 -0.384 CAC 8FX 9  
8FX CAD C8  C  0 1 Y N N -6.306 -15.364 16.872 3.785  0.342  -0.693 CAD 8FX 10 
8FX CAL C9  C  0 1 Y N N -7.667 -10.475 20.630 -1.411 -2.705 0.313  CAL 8FX 11 
8FX CAM C10 C  0 1 Y N N -6.951 -9.324  20.180 -2.374 -1.725 0.021  CAM 8FX 12 
8FX CAN C11 C  0 1 Y N N -7.171 -8.301  21.089 -3.595 -2.275 0.209  CAN 8FX 13 
8FX CAQ C12 C  0 1 N N N -6.569 -6.737  21.071 -4.919 -1.583 0.012  CAQ 8FX 14 
8FX CAR C13 C  0 1 N N N -4.503 -10.885 16.449 -0.714 1.968  -1.159 CAR 8FX 15 
8FX CAT C14 C  0 1 N N N -4.136 -8.902  15.059 0.743  3.528  0.049  CAT 8FX 16 
8FX CAU C15 C  0 1 N N R -4.599 -7.468  15.233 0.347  4.245  1.345  CAU 8FX 17 
8FX CAW C16 C  0 1 N N N -6.798 -8.161  15.784 -1.754 4.986  0.386  CAW 8FX 18 
8FX CAX C17 C  0 1 N N N -6.480 -9.644  15.582 -1.444 4.300  -0.949 CAX 8FX 19 
8FX CAY C18 C  0 1 N N N -3.763 -6.589  14.322 1.607  4.717  2.072  CAY 8FX 20 
8FX CBB C19 C  0 1 N N N -6.479 -6.211  19.841 -6.070 -1.980 0.939  CBB 8FX 21 
8FX CBC C20 C  0 1 N N N -5.254 -6.716  21.330 -6.081 -2.420 -0.526 CBC 8FX 22 
8FX NAK N3  N  0 1 N N N -7.790 -11.796 20.045 -0.022 -2.539 0.247  NAK 8FX 23 
8FX NAO N4  N  0 1 Y N N -8.017 -8.797  22.080 -3.418 -3.553 0.605  NAO 8FX 24 
8FX NAP N5  N  0 1 Y N N -8.308 -10.132 21.792 -2.041 -3.802 0.664  NAP 8FX 25 
8FX NAS N6  N  0 1 N N N -5.052 -9.810  15.691 -0.481 3.215  -0.704 NAS 8FX 26 
8FX NAV N7  N  0 1 N N N -5.987 -7.344  14.907 -0.497 5.403  1.022  NAV 8FX 27 
8FX OAZ O1  O  0 1 N N N -3.304 -11.035 16.553 -1.692 1.744  -1.844 OAZ 8FX 28 
8FX CL  CL1 CL 0 0 N N N -8.953 -17.072 19.419 5.279  -3.188 0.398  CL  8FX 29 
8FX H1  H1  H  0 1 N N N -8.497 -14.236 19.927 2.454  -3.128 0.408  H1  8FX 30 
8FX H2  H2  H  0 1 N N N -7.246 -17.384 17.215 5.705  -0.511 -0.445 H2  8FX 31 
8FX H3  H3  H  0 1 N N N -5.703 -15.660 16.026 4.173  1.303  -0.999 H3  8FX 32 
8FX H4  H4  H  0 1 N N N -6.345 -9.262  19.288 -2.174 -0.713 -0.297 H4  8FX 33 
8FX H5  H5  H  0 1 N N N -7.162 -6.125  21.767 -4.863 -0.540 -0.302 H5  8FX 34 
8FX H6  H6  H  0 1 N N N -4.079 -9.135  13.986 1.384  4.177  -0.547 H6  8FX 35 
8FX H7  H7  H  0 1 N N N -3.141 -9.018  15.513 1.271  2.605  0.288  H7  8FX 36 
8FX H8  H8  H  0 1 N N N -4.428 -7.163  16.276 -0.207 3.559  1.985  H8  8FX 37 
8FX H9  H9  H  0 1 N N N -6.591 -7.886  16.829 -2.379 5.861  0.209  H9  8FX 38 
8FX H10 H10 H  0 1 N N N -7.861 -7.985  15.562 -2.279 4.290  1.040  H10 8FX 39 
8FX H11 H11 H  0 1 N N N -6.819 -9.967  14.586 -2.361 3.887  -1.370 H11 8FX 40 
8FX H12 H12 H  0 1 N N N -6.986 -10.243 16.353 -1.013 5.023  -1.641 H12 8FX 41 
8FX H13 H13 H  0 1 N N N -2.700 -6.695  14.584 2.160  5.404  1.431  H13 8FX 42 
8FX H14 H14 H  0 1 N N N -3.915 -6.895  13.277 1.325  5.227  2.993  H14 8FX 43 
8FX H15 H15 H  0 1 N N N -4.068 -5.539  14.444 2.234  3.858  2.309  H15 8FX 44 
8FX H16 H16 H  0 1 N N N -6.584 -6.816  18.928 -5.869 -2.743 1.692  H16 8FX 45 
8FX H17 H17 H  0 1 N N N -6.747 -5.167  19.622 -6.770 -1.200 1.236  H17 8FX 46 
8FX H19 H19 H  0 1 N N N -4.793 -5.972  21.996 -6.789 -1.929 -1.194 H19 8FX 47 
8FX H20 H20 H  0 1 N N N -4.630 -7.621  21.303 -5.888 -3.472 -0.738 H20 8FX 48 
8FX H22 H22 H  0 1 N N N -8.458 -12.426 20.442 0.566  -3.277 0.473  H22 8FX 49 
8FX H23 H23 H  0 1 N N N -8.359 -8.282  22.866 -4.121 -4.188 0.812  H23 8FX 50 
8FX H24 H24 H  0 1 N N N -6.262 -6.387  15.004 -0.675 5.961  1.843  H24 8FX 51 
# 
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 
8FX CAY CAU SING N N 1  
8FX NAV CAU SING N N 2  
8FX NAV CAW SING N N 3  
8FX CAT CAU SING N N 4  
8FX CAT NAS SING N N 5  
8FX CAX NAS SING N N 6  
8FX CAX CAW SING N N 7  
8FX NAS CAR SING N N 8  
8FX CAR OAZ DOUB N N 9  
8FX CAR C2  SING N N 10 
8FX N1  C2  DOUB Y N 11 
8FX N1  C6  SING Y N 12 
8FX CAD C6  DOUB Y N 13 
8FX CAD CAC SING Y N 14 
8FX C2  N3  SING Y N 15 
8FX C6  C5  SING Y N 16 
8FX CAC CAB DOUB Y N 17 
8FX N3  C4  DOUB Y N 18 
8FX C5  C4  SING Y N 19 
8FX C5  CAA DOUB Y N 20 
8FX CAB CAA SING Y N 21 
8FX CAB CL  SING N N 22 
8FX C4  NAK SING N N 23 
8FX CBB CAQ SING N N 24 
8FX NAK CAL SING N N 25 
8FX CAM CAL SING Y N 26 
8FX CAM CAN DOUB Y N 27 
8FX CAL NAP DOUB Y N 28 
8FX CAQ CAN SING N N 29 
8FX CAQ CBC SING N N 30 
8FX CAN NAO SING Y N 31 
8FX NAP NAO SING Y N 32 
8FX CAA H1  SING N N 33 
8FX CAC H2  SING N N 34 
8FX CAD H3  SING N N 35 
8FX CAM H4  SING N N 36 
8FX CAQ H5  SING N N 37 
8FX CAT H6  SING N N 38 
8FX CAT H7  SING N N 39 
8FX CAU H8  SING N N 40 
8FX CAW H9  SING N N 41 
8FX CAW H10 SING N N 42 
8FX CAX H11 SING N N 43 
8FX CAX H12 SING N N 44 
8FX CAY H13 SING N N 45 
8FX CAY H14 SING N N 46 
8FX CAY H15 SING N N 47 
8FX CBB H16 SING N N 48 
8FX CBB H17 SING N N 49 
8FX CBC H19 SING N N 50 
8FX CBC H20 SING N N 51 
8FX NAK H22 SING N N 52 
8FX NAO H23 SING N N 53 
8FX NAV H24 SING N N 54 
8FX CBB CBC SING N N 55 
# 
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 
8FX InChI            InChI                1.03  "InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1" 
8FX InChIKey         InChI                1.03  RTGFZUPLFGBDKE-LLVKDONJSA-N                                                                                                                                                             
8FX SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CN(CCN1)C(=O)c2nc(Nc3cc([nH]n3)C4CC4)c5cc(Cl)ccc5n2"                                                                                                                           
8FX SMILES           CACTVS               3.385 "C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc([nH]n3)C4CC4)c5cc(Cl)ccc5n2"                                                                                                                             
8FX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(CCN1)C(=O)c2nc3ccc(cc3c(n2)Nc4cc([nH]n4)C5CC5)Cl"                                                                                                                           
8FX SMILES           "OpenEye OEToolkits" 2.0.6 "CC1CN(CCN1)C(=O)c2nc3ccc(cc3c(n2)Nc4cc([nH]n4)C5CC5)Cl"                                                                                                                                
# 
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 
8FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[6-chloranyl-4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8FX "Create component" 2017-06-30 PDBJ 
8FX "Initial release"  2018-02-07 RCSB 
# 
