data_8OK
# 
_chem_comp.id                                    8OK 
_chem_comp.name                                  "2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-14 
_chem_comp.pdbx_modified_date                    2017-09-15 
_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                        425.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8OK 
_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        5N68 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
8OK C4  C1  C 0 1 Y N N -24.608 -15.769 8.271  1.325  -3.337 0.015  C4  8OK 1  
8OK C5  C2  C 0 1 Y N N -24.699 -14.977 9.427  2.473  -2.505 0.048  C5  8OK 2  
8OK C6  C3  C 0 1 Y N N -24.299 -15.612 10.586 2.286  -1.102 0.012  C6  8OK 3  
8OK N1  N1  N 0 1 Y N N -23.835 -16.872 10.582 1.048  -0.633 -0.052 N1  8OK 4  
8OK N3  N2  N 0 1 Y N N -24.160 -17.053 8.355  0.114  -2.766 -0.050 N3  8OK 5  
8OK CAM C4  C 0 1 N N N -20.275 -23.067 10.860 -5.407 1.726  0.762  CAM 8OK 6  
8OK CAN C5  C 0 1 N N N -19.014 -23.347 10.138 -6.795 2.356  0.615  CAN 8OK 7  
8OK OBF O1  O 0 1 N N N -19.343 -24.494 9.306  -7.779 1.320  0.556  OBF 8OK 8  
8OK CAO C6  C 0 1 N N N -20.200 -24.057 8.255  -7.584 0.400  -0.521 CAO 8OK 9  
8OK CAP C7  C 0 1 N N N -21.478 -23.832 8.932  -6.204 -0.250 -0.386 CAP 8OK 10 
8OK NAA N3  N 0 1 N N N -21.315 -22.719 9.891  -5.174 0.799  -0.356 NAA 8OK 11 
8OK CAS C8  C 0 1 Y N N -21.939 -21.505 9.794  -3.898 0.244  -0.287 CAS 8OK 12 
8OK CAT C9  C 0 1 Y N N -21.872 -20.533 10.826 -2.781 1.072  -0.249 CAT 8OK 13 
8OK CAF C10 C 0 1 Y N N -22.482 -19.302 10.713 -1.518 0.526  -0.183 CAF 8OK 14 
8OK CAR C11 C 0 1 Y N N -22.656 -21.109 8.635  -3.743 -1.138 -0.252 CAR 8OK 15 
8OK CAQ C12 C 0 1 Y N N -23.246 -19.850 8.547  -2.482 -1.689 -0.185 CAQ 8OK 16 
8OK CAU C13 C 0 1 Y N N -23.222 -18.922 9.595  -1.360 -0.860 -0.153 CAU 8OK 17 
8OK C2  C14 C 0 1 Y N N -23.779 -17.639 9.504  -0.003 -1.451 -0.082 C2  8OK 18 
8OK CAX C15 C 0 1 Y N N -24.996 -15.210 7.035  1.484  -4.727 0.056  CAX 8OK 19 
8OK CAY C16 C 0 1 Y N N -25.484 -13.908 6.928  2.754  -5.264 0.122  CAY 8OK 20 
8OK NAC N4  N 0 1 N N N -25.857 -13.432 5.719  2.917  -6.647 0.163  NAC 8OK 21 
8OK CAZ C17 C 0 1 Y N N -25.611 -13.124 8.085  3.880  -4.433 0.150  CAZ 8OK 22 
8OK CBA C18 C 0 1 Y N N -25.141 -13.650 9.328  3.748  -3.078 0.116  CBA 8OK 23 
8OK NAB N5  N 0 1 N N N -24.328 -14.938 11.726 3.365  -0.244 0.042  NAB 8OK 24 
8OK CAW C19 C 0 1 N N N -25.050 -15.493 12.817 3.151  1.204  0.004  CAW 8OK 25 
8OK CAV C20 C 0 1 N N N -24.104 -15.688 13.845 4.502  1.921  0.049  CAV 8OK 26 
8OK CAL C21 C 0 1 Y N N -24.812 -16.245 14.986 4.281  3.411  0.009  CAL 8OK 27 
8OK CAG C22 C 0 1 Y N N -24.044 -16.703 16.053 4.227  4.070  -1.205 CAG 8OK 28 
8OK CAH C23 C 0 1 Y N N -24.589 -17.254 17.224 4.025  5.437  -1.242 CAH 8OK 29 
8OK CAI C24 C 0 1 Y N N -25.968 -17.378 17.325 3.876  6.145  -0.064 CAI 8OK 30 
8OK CAJ C25 C 0 1 Y N N -26.740 -16.942 16.260 3.930  5.487  1.150  CAJ 8OK 31 
8OK CAK C26 C 0 1 Y N N -26.185 -16.359 15.120 4.127  4.119  1.187  CAK 8OK 32 
8OK H1  H1  H 0 1 N N N -20.123 -22.228 11.555 -4.649 2.509  0.749  H1  8OK 33 
8OK H2  H2  H 0 1 N N N -20.582 -23.960 11.425 -5.353 1.181  1.704  H2  8OK 34 
8OK H3  H3  H 0 1 N N N -18.205 -23.592 10.842 -6.995 3.000  1.472  H3  8OK 35 
8OK H4  H4  H 0 1 N N N -18.716 -22.487 9.521  -6.832 2.946  -0.300 H4  8OK 36 
8OK H5  H5  H 0 1 N N N -20.297 -24.830 7.478  -8.354 -0.370 -0.487 H5  8OK 37 
8OK H6  H6  H 0 1 N N N -19.825 -23.127 7.802  -7.644 0.933  -1.470 H6  8OK 38 
8OK H7  H7  H 0 1 N N N -22.249 -23.573 8.191  -6.162 -0.827 0.538  H7  8OK 39 
8OK H8  H8  H 0 1 N N N -21.778 -24.744 9.470  -6.027 -0.909 -1.236 H8  8OK 40 
8OK H9  H9  H 0 1 N N N -21.326 -20.765 11.728 -2.904 2.145  -0.273 H9  8OK 41 
8OK H10 H10 H 0 1 N N N -22.382 -18.600 11.528 -0.652 1.169  -0.154 H10 8OK 42 
8OK H11 H11 H 0 1 N N N -22.746 -21.796 7.806  -4.611 -1.779 -0.277 H11 8OK 43 
8OK H12 H12 H 0 1 N N N -23.745 -19.577 7.629  -2.362 -2.762 -0.158 H12 8OK 44 
8OK H13 H13 H 0 1 N N N -24.912 -15.811 6.141  0.619  -5.375 0.035  H13 8OK 45 
8OK H14 H14 H 0 1 N N N -26.181 -12.491 5.816  2.140  -7.228 0.144  H14 8OK 46 
8OK H15 H15 H 0 1 N N N -25.074 -13.453 5.097  3.807  -7.030 0.210  H15 8OK 47 
8OK H16 H16 H 0 1 N N N -26.056 -12.141 8.037  4.865  -4.872 0.202  H16 8OK 48 
8OK H17 H17 H 0 1 N N N -25.126 -13.017 10.203 4.625  -2.448 0.138  H17 8OK 49 
8OK H18 H18 H 0 1 N N N -23.381 -14.822 12.026 4.266  -0.600 0.089  H18 8OK 50 
8OK H19 H19 H 0 1 N N N -25.837 -14.800 13.148 2.629  1.470  -0.916 H19 8OK 51 
8OK H20 H20 H 0 1 N N N -25.504 -16.452 12.527 2.550  1.506  0.862  H20 8OK 52 
8OK H21 H21 H 0 1 N N N -23.323 -16.386 13.510 5.023  1.656  0.969  H21 8OK 53 
8OK H22 H22 H 0 1 N N N -23.644 -14.727 14.120 5.102  1.620  -0.809 H22 8OK 54 
8OK H23 H23 H 0 1 N N N -22.969 -16.630 15.976 4.344  3.517  -2.125 H23 8OK 55 
8OK H24 H24 H 0 1 N N N -23.947 -17.575 18.031 3.984  5.952  -2.190 H24 8OK 56 
8OK H25 H25 H 0 1 N N N -26.425 -17.801 18.207 3.719  7.214  -0.093 H25 8OK 57 
8OK H26 H26 H 0 1 N N N -27.812 -17.058 16.314 3.814  6.040  2.070  H26 8OK 58 
8OK H27 H27 H 0 1 N N N -26.832 -15.994 14.336 4.165  3.604  2.135  H27 8OK 59 
# 
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 
8OK NAC CAY SING N N 1  
8OK CAY CAX DOUB Y N 2  
8OK CAY CAZ SING Y N 3  
8OK CAX C4  SING Y N 4  
8OK CAZ CBA DOUB Y N 5  
8OK CAO CAP SING N N 6  
8OK CAO OBF SING N N 7  
8OK C4  N3  DOUB Y N 8  
8OK C4  C5  SING Y N 9  
8OK N3  C2  SING Y N 10 
8OK CAQ CAR DOUB Y N 11 
8OK CAQ CAU SING Y N 12 
8OK CAR CAS SING Y N 13 
8OK CAP NAA SING N N 14 
8OK OBF CAN SING N N 15 
8OK CBA C5  SING Y N 16 
8OK C5  C6  DOUB Y N 17 
8OK C2  CAU SING N N 18 
8OK C2  N1  DOUB Y N 19 
8OK CAU CAF DOUB Y N 20 
8OK CAS NAA SING N N 21 
8OK CAS CAT DOUB Y N 22 
8OK NAA CAM SING N N 23 
8OK CAN CAM SING N N 24 
8OK N1  C6  SING Y N 25 
8OK C6  NAB SING N N 26 
8OK CAF CAT SING Y N 27 
8OK NAB CAW SING N N 28 
8OK CAW CAV SING N N 29 
8OK CAV CAL SING N N 30 
8OK CAL CAK DOUB Y N 31 
8OK CAL CAG SING Y N 32 
8OK CAK CAJ SING Y N 33 
8OK CAG CAH DOUB Y N 34 
8OK CAJ CAI DOUB Y N 35 
8OK CAH CAI SING Y N 36 
8OK CAM H1  SING N N 37 
8OK CAM H2  SING N N 38 
8OK CAN H3  SING N N 39 
8OK CAN H4  SING N N 40 
8OK CAO H5  SING N N 41 
8OK CAO H6  SING N N 42 
8OK CAP H7  SING N N 43 
8OK CAP H8  SING N N 44 
8OK CAT H9  SING N N 45 
8OK CAF H10 SING N N 46 
8OK CAR H11 SING N N 47 
8OK CAQ H12 SING N N 48 
8OK CAX H13 SING N N 49 
8OK NAC H14 SING N N 50 
8OK NAC H15 SING N N 51 
8OK CAZ H16 SING N N 52 
8OK CBA H17 SING N N 53 
8OK NAB H18 SING N N 54 
8OK CAW H19 SING N N 55 
8OK CAW H20 SING N N 56 
8OK CAV H21 SING N N 57 
8OK CAV H22 SING N N 58 
8OK CAG H23 SING N N 59 
8OK CAH H24 SING N N 60 
8OK CAI H25 SING N N 61 
8OK CAJ H26 SING N N 62 
8OK CAK H27 SING N N 63 
# 
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 
8OK InChI            InChI                1.03  "InChI=1S/C26H27N5O/c27-21-8-11-23-24(18-21)29-25(30-26(23)28-13-12-19-4-2-1-3-5-19)20-6-9-22(10-7-20)31-14-16-32-17-15-31/h1-11,18H,12-17,27H2,(H,28,29,30)" 
8OK InChIKey         InChI                1.03  WGLAXIALKDLESY-UHFFFAOYSA-N                                                                                                                                   
8OK SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5"                                                                                                            
8OK SMILES           CACTVS               3.385 "Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5"                                                                                                            
8OK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)N"                                                                                                          
8OK SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)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 
8OK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8OK "Create component" 2017-02-14 EBI  
8OK "Initial release"  2017-09-20 RCSB 
# 
