data_9HJ
# 
_chem_comp.id                                    9HJ 
_chem_comp.name                                  "6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H31 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-12 
_chem_comp.pdbx_modified_date                    2017-07-07 
_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                        373.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9HJ 
_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        5VSD 
_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 
9HJ C4  C1  C 0 1 Y N N -21.018 -14.974 3.073  -1.975 -0.135 0.166  C4  9HJ 1  
9HJ C5  C2  C 0 1 Y N N -21.215 -13.762 2.424  -0.913 0.785  -0.009 C5  9HJ 2  
9HJ C6  C3  C 0 1 Y N N -21.963 -12.765 3.038  0.408  0.279  -0.080 C6  9HJ 3  
9HJ C7  C4  C 0 1 N N N -22.402 -17.089 8.726  -2.961 -5.596 -0.716 C7  9HJ 4  
9HJ N1  N1  N 0 1 Y N N -22.505 -12.978 4.262  0.588  -1.030 0.021  N1  9HJ 5  
9HJ N3  N2  N 0 1 Y N N -21.570 -15.157 4.298  -1.688 -1.444 0.257  N3  9HJ 6  
9HJ C1  C5  C 0 1 N N N -23.423 -13.289 6.892  1.192  -3.712 0.206  C1  9HJ 7  
9HJ C2  C6  C 0 1 Y N N -22.301 -14.168 4.879  -0.438 -1.860 0.185  C2  9HJ 8  
9HJ CAB C7  C 0 1 N N N -18.775 -17.999 1.184  -5.842 1.179  0.371  CAB 9HJ 9  
9HJ CAC C8  C 0 1 N N N -19.709 -13.277 -1.517 -1.621 4.798  -0.303 CAC 9HJ 10 
9HJ CAD C9  C 0 1 N N N -24.371 -6.739  3.197  7.074  0.480  0.278  CAD 9HJ 11 
9HJ CAE C10 C 0 1 Y N N -20.275 -15.980 2.456  -3.291 0.337  0.234  CAE 9HJ 12 
9HJ CAF C11 C 0 1 Y N N -20.662 -13.530 1.160  -1.186 2.155  -0.107 CAF 9HJ 13 
9HJ CAJ C12 C 0 1 N N N -22.489 -15.722 8.062  -1.804 -4.613 -0.905 CAJ 9HJ 14 
9HJ CAK C13 C 0 1 N N N -22.959 -15.776 6.612  -1.293 -4.158 0.464  CAK 9HJ 15 
9HJ CAL C14 C 0 1 N N N -22.297 -9.760  3.887  3.398  0.415  1.094  CAL 9HJ 16 
9HJ CAM C15 C 0 1 N N N -24.262 -10.441 2.590  3.737  1.552  -1.101 CAM 9HJ 17 
9HJ CAN C16 C 0 1 N N N -22.706 -8.297  3.812  4.839  -0.093 1.013  CAN 9HJ 18 
9HJ CAO C17 C 0 1 N N N -24.696 -8.983  2.466  5.169  1.010  -1.119 CAO 9HJ 19 
9HJ CAW C18 C 0 1 Y N N -19.709 -15.749 1.199  -3.533 1.690  0.135  CAW 9HJ 20 
9HJ CAX C19 C 0 1 Y N N -19.915 -14.541 0.552  -2.476 2.595  -0.033 CAX 9HJ 21 
9HJ CBB C20 C 0 1 N N N -22.750 -10.349 2.565  2.841  0.586  -0.321 CBB 9HJ 22 
9HJ NAR N3  N 0 1 N N N -22.875 -14.402 6.128  -0.185 -3.217 0.283  NAR 9HJ 23 
9HJ NAS N4  N 0 1 N N N -22.087 -11.627 2.311  1.482  1.129  -0.250 NAS 9HJ 24 
9HJ NBC N5  N 0 1 N N N -24.153 -8.143  3.557  5.656  0.866  0.259  NBC 9HJ 25 
9HJ OAT O1  O 0 1 N N N -18.957 -16.718 0.570  -4.809 2.151  0.200  OAT 9HJ 26 
9HJ OAU O2  O 0 1 N N N -19.351 -14.363 -0.678 -2.740 3.926  -0.128 OAU 9HJ 27 
9HJ H1  H1  H 0 1 N N N -22.058 -16.972 9.764  -2.614 -6.462 -0.151 H1  9HJ 28 
9HJ H2  H2  H 0 1 N N N -23.394 -17.563 8.720  -3.768 -5.107 -0.170 H2  9HJ 29 
9HJ H3  H3  H 0 1 N N N -21.691 -17.720 8.173  -3.325 -5.920 -1.690 H3  9HJ 30 
9HJ H4  H4  H 0 1 N N N -23.830 -13.662 7.844  1.623  -3.744 1.207  H4  9HJ 31 
9HJ H5  H5  H 0 1 N N N -22.627 -12.557 7.095  1.194  -4.714 -0.223 H5  9HJ 32 
9HJ H6  H6  H 0 1 N N N -24.225 -12.807 6.314  1.783  -3.046 -0.423 H6  9HJ 33 
9HJ H7  H7  H 0 1 N N N -18.151 -18.631 0.536  -5.826 0.480  -0.465 H7  9HJ 34 
9HJ H8  H8  H 0 1 N N N -18.280 -17.872 2.158  -5.680 0.635  1.302  H8  9HJ 35 
9HJ H9  H9  H 0 1 N N N -19.754 -18.478 1.330  -6.810 1.679  0.407  H9  9HJ 36 
9HJ H10 H10 H 0 1 N N N -19.134 -13.331 -2.453 -0.943 4.693  0.544  H10 9HJ 37 
9HJ H11 H11 H 0 1 N N N -20.784 -13.328 -1.744 -1.097 4.536  -1.223 H11 9HJ 38 
9HJ H12 H12 H 0 1 N N N -19.487 -12.329 -1.005 -1.970 5.829  -0.364 H12 9HJ 39 
9HJ H13 H13 H 0 1 N N N -23.976 -6.090  3.993  7.665  1.245  -0.224 H13 9HJ 40 
9HJ H14 H14 H 0 1 N N N -23.852 -6.518  2.252  7.409  0.380  1.310  H14 9HJ 41 
9HJ H15 H15 H 0 1 N N N -25.449 -6.555  3.075  7.198  -0.472 -0.238 H15 9HJ 42 
9HJ H16 H16 H 0 1 N N N -20.138 -16.932 2.947  -4.111 -0.354 0.363  H16 9HJ 43 
9HJ H17 H17 H 0 1 N N N -20.811 -12.583 0.662  -0.379 2.861  -0.240 H17 9HJ 44 
9HJ H18 H18 H 0 1 N N N -21.491 -15.259 8.087  -0.997 -5.102 -1.450 H18 9HJ 45 
9HJ H19 H19 H 0 1 N N N -23.195 -15.102 8.634  -2.151 -3.747 -1.469 H19 9HJ 46 
9HJ H20 H20 H 0 1 N N N -23.995 -16.141 6.556  -2.100 -3.669 1.009  H20 9HJ 47 
9HJ H21 H21 H 0 1 N N N -22.306 -16.434 6.020  -0.945 -5.024 1.028  H21 9HJ 48 
9HJ H22 H22 H 0 1 N N N -22.798 -10.261 4.728  2.789  -0.304 1.641  H22 9HJ 49 
9HJ H23 H23 H 0 1 N N N -21.207 -9.854  4.001  3.380  1.375  1.611  H23 9HJ 50 
9HJ H24 H24 H 0 1 N N N -24.616 -10.880 3.534  3.724  2.530  -0.619 H24 9HJ 51 
9HJ H25 H25 H 0 1 N N N -24.636 -11.038 1.745  3.370  1.645  -2.123 H25 9HJ 52 
9HJ H26 H26 H 0 1 N N N -22.148 -7.813  2.997  5.244  -0.202 2.019  H26 9HJ 53 
9HJ H27 H27 H 0 1 N N N -22.459 -7.809  4.766  4.856  -1.059 0.509  H27 9HJ 54 
9HJ H28 H28 H 0 1 N N N -24.339 -8.588  1.504  5.183  0.039  -1.613 H28 9HJ 55 
9HJ H29 H29 H 0 1 N N N -25.795 -8.937  2.497  5.813  1.703  -1.662 H29 9HJ 56 
9HJ H30 H30 H 0 1 N N N -22.468 -9.645  1.768  2.822  -0.380 -0.825 H30 9HJ 57 
9HJ H31 H31 H 0 1 N N N -22.511 -11.941 1.462  1.337  2.085  -0.323 H31 9HJ 58 
# 
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 
9HJ CAC OAU SING N N 1  
9HJ OAU CAX SING N N 2  
9HJ CAX CAF DOUB Y N 3  
9HJ CAX CAW SING Y N 4  
9HJ OAT CAB SING N N 5  
9HJ OAT CAW SING N N 6  
9HJ CAF C5  SING Y N 7  
9HJ CAW CAE DOUB Y N 8  
9HJ NAS CBB SING N N 9  
9HJ NAS C6  SING N N 10 
9HJ C5  C6  SING Y N 11 
9HJ C5  C4  DOUB Y N 12 
9HJ CAE C4  SING Y N 13 
9HJ CAO CAM SING N N 14 
9HJ CAO NBC SING N N 15 
9HJ CBB CAM SING N N 16 
9HJ CBB CAL SING N N 17 
9HJ C6  N1  DOUB Y N 18 
9HJ C4  N3  SING Y N 19 
9HJ CAD NBC SING N N 20 
9HJ NBC CAN SING N N 21 
9HJ CAN CAL SING N N 22 
9HJ N1  C2  SING Y N 23 
9HJ N3  C2  DOUB Y N 24 
9HJ C2  NAR SING N N 25 
9HJ NAR CAK SING N N 26 
9HJ NAR C1  SING N N 27 
9HJ CAK CAJ SING N N 28 
9HJ CAJ C7  SING N N 29 
9HJ C7  H1  SING N N 30 
9HJ C7  H2  SING N N 31 
9HJ C7  H3  SING N N 32 
9HJ C1  H4  SING N N 33 
9HJ C1  H5  SING N N 34 
9HJ C1  H6  SING N N 35 
9HJ CAB H7  SING N N 36 
9HJ CAB H8  SING N N 37 
9HJ CAB H9  SING N N 38 
9HJ CAC H10 SING N N 39 
9HJ CAC H11 SING N N 40 
9HJ CAC H12 SING N N 41 
9HJ CAD H13 SING N N 42 
9HJ CAD H14 SING N N 43 
9HJ CAD H15 SING N N 44 
9HJ CAE H16 SING N N 45 
9HJ CAF H17 SING N N 46 
9HJ CAJ H18 SING N N 47 
9HJ CAJ H19 SING N N 48 
9HJ CAK H20 SING N N 49 
9HJ CAK H21 SING N N 50 
9HJ CAL H22 SING N N 51 
9HJ CAL H23 SING N N 52 
9HJ CAM H24 SING N N 53 
9HJ CAM H25 SING N N 54 
9HJ CAN H26 SING N N 55 
9HJ CAN H27 SING N N 56 
9HJ CAO H28 SING N N 57 
9HJ CAO H29 SING N N 58 
9HJ CBB H30 SING N N 59 
9HJ NAS H31 SING N N 60 
# 
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 
9HJ SMILES           ACDLabs              12.01 "c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC"                                                                                           
9HJ InChI            InChI                1.03  "InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)" 
9HJ InChIKey         InChI                1.03  RCWUUMJJJVFQSV-UHFFFAOYSA-N                                                                                                               
9HJ SMILES_CANONICAL CACTVS               3.385 "CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1"                                                                                             
9HJ SMILES           CACTVS               3.385 "CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1"                                                                                             
9HJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC"                                                                                             
9HJ SMILES           "OpenEye OEToolkits" 2.0.6 "CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC"                                                                                             
# 
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 
9HJ "SYSTEMATIC NAME" ACDLabs              12.01 "6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine"     
9HJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6,7-dimethoxy-~{N}2-methyl-~{N}4-(1-methylpiperidin-4-yl)-~{N}2-propyl-quinazoline-2,4-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 
9HJ "Create component" 2017-05-12 RCSB 
9HJ "Initial release"  2017-07-12 RCSB 
# 
