data_75P
# 
_chem_comp.id                                    75P 
_chem_comp.name                                  "7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H38 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-09-01 
_chem_comp.pdbx_modified_date                    2016-09-23 
_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                        442.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     75P 
_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        5T5G 
_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 
75P C4  C1  C 0 1 Y N N 42.768 54.314 1.819  -3.011 -0.441 0.259  C4  75P 1  
75P C5  C2  C 0 1 Y N N 41.474 54.897 1.778  -1.808 0.306  0.238  C5  75P 2  
75P C6  C3  C 0 1 Y N N 40.385 53.992 1.504  -0.580 -0.396 0.298  C6  75P 3  
75P N1  N1  N 0 1 Y N N 40.614 52.700 1.266  -0.615 -1.719 0.371  N1  75P 4  
75P N3  N2  N 0 1 Y N N 42.983 52.978 1.587  -2.938 -1.780 0.330  N3  75P 5  
75P NBA N3  N 0 1 N N N 46.818 59.259 1.605  -7.890 3.048  -1.278 NBA 75P 6  
75P CAZ C4  C 0 1 N N N 46.991 58.198 2.630  -7.863 2.358  0.019  CAZ 75P 7  
75P CAY C5  C 0 1 N N N 46.083 57.042 2.352  -6.631 1.454  0.090  CAY 75P 8  
75P OAX O1  O 0 1 N N N 44.715 57.399 2.473  -5.449 2.256  0.065  OAX 75P 9  
75P CAW C6  C 0 1 Y N N 43.726 56.489 2.236  -4.259 1.604  0.122  CAW 75P 10 
75P CAC C7  C 0 1 Y N N 42.445 57.074 2.186  -3.065 2.337  0.101  CAC 75P 11 
75P OAB O2  O 0 1 N N N 42.430 58.426 2.403  -3.110 3.694  0.025  OAB 75P 12 
75P CAA C8  C 0 1 N N N 41.161 59.090 2.456  -1.859 4.385  0.007  CAA 75P 13 
75P CAD C9  C 0 1 Y N N 41.347 56.301 1.961  -1.856 1.704  0.158  CAD 75P 14 
75P CAV C10 C 0 1 Y N N 43.885 55.142 2.062  -4.239 0.229  0.200  CAV 75P 15 
75P C2  C11 C 0 1 Y N N 41.884 52.245 1.311  -1.767 -2.383 0.389  C2  75P 16 
75P NBB N4  N 0 1 N N N 42.066 50.927 1.066  -1.735 -3.764 0.467  NBB 75P 17 
75P CBF C12 C 0 1 N N N 40.969 50.047 0.668  -3.099 -4.325 0.475  CBF 75P 18 
75P CBE C13 C 0 1 N N N 41.538 48.680 0.878  -3.195 -5.313 -0.706 CBE 75P 19 
75P CBD C14 C 0 1 N N N 42.996 48.837 0.574  -1.712 -5.684 -0.972 CBD 75P 20 
75P CBC C15 C 0 1 N N N 43.353 50.223 1.051  -0.996 -4.342 -0.676 CBC 75P 21 
75P NAG N5  N 0 1 N N N 39.043 54.464 1.483  0.622  0.279  0.280  NAG 75P 22 
75P CAH C16 C 0 1 N N N 37.903 53.606 1.210  1.882  -0.466 0.343  CAH 75P 23 
75P CAI C17 C 0 1 N N N 37.720 53.417 -0.283 3.057  0.514  0.307  CAI 75P 24 
75P CAJ C18 C 0 1 N N N 37.006 54.588 -0.942 4.372  -0.264 0.373  CAJ 75P 25 
75P CAK C19 C 0 1 N N N 37.847 55.415 -1.904 5.547  0.716  0.338  CAK 75P 26 
75P CAL C20 C 0 1 N N N 37.264 56.805 -2.076 6.862  -0.062 0.404  CAL 75P 27 
75P NAM N6  N 0 1 N N N 36.516 56.988 -3.368 7.990  0.878  0.370  NAM 75P 28 
75P CAN C21 C 0 1 N N N 36.591 58.382 -3.939 8.104  1.521  -0.957 CAN 75P 29 
75P CAQ C22 C 0 1 N N N 35.040 56.702 -3.325 9.260  0.192  0.669  CAQ 75P 30 
75P CAP C23 C 0 1 N N N 34.539 57.304 -4.611 10.209 0.446  -0.521 CAP 75P 31 
75P CAO C24 C 0 1 N N N 35.382 58.535 -4.835 9.624  1.730  -1.166 CAO 75P 32 
75P H1  H1  H 0 1 N N N 47.432 60.022 1.807  -8.695 3.651  -1.350 H1  75P 33 
75P H2  H2  H 0 1 N N N 47.034 58.888 0.702  -7.036 3.564  -1.430 H2  75P 34 
75P H4  H4  H 0 1 N N N 48.034 57.849 2.616  -7.821 3.094  0.821  H4  75P 35 
75P H5  H5  H 0 1 N N N 46.756 58.612 3.622  -8.764 1.753  0.127  H5  75P 36 
75P H6  H6  H 0 1 N N N 46.304 56.237 3.068  -6.658 0.875  1.014  H6  75P 37 
75P H7  H7  H 0 1 N N N 46.267 56.684 1.328  -6.628 0.775  -0.763 H7  75P 38 
75P H8  H8  H 0 1 N N N 41.316 60.164 2.635  -2.038 5.459  -0.056 H8  75P 39 
75P H9  H9  H 0 1 N N N 40.634 58.950 1.501  -1.308 4.162  0.921  H9  75P 40 
75P H10 H10 H 0 1 N N N 40.559 58.665 3.273  -1.278 4.062  -0.856 H10 75P 41 
75P H11 H11 H 0 1 N N N 40.370 56.759 1.921  -0.942 2.278  0.142  H11 75P 42 
75P H12 H12 H 0 1 N N N 44.873 54.708 2.111  -5.164 -0.329 0.215  H12 75P 43 
75P H13 H13 H 0 1 N N N 40.699 50.205 -0.387 -3.279 -4.849 1.413  H13 75P 44 
75P H14 H14 H 0 1 N N N 40.084 50.208 1.301  -3.829 -3.525 0.349  H14 75P 45 
75P H15 H15 H 0 1 N N N 41.073 47.955 0.194  -3.768 -6.196 -0.424 H15 75P 46 
75P H16 H16 H 0 1 N N N 41.390 48.351 1.917  -3.637 -4.831 -1.578 H16 75P 47 
75P H17 H17 H 0 1 N N N 43.586 48.080 1.112  -1.376 -6.465 -0.290 H17 75P 48 
75P H18 H18 H 0 1 N N N 43.177 48.743 -0.507 -1.565 -5.984 -2.010 H18 75P 49 
75P H19 H19 H 0 1 N N N 43.794 50.190 2.058  -1.056 -3.681 -1.540 H19 75P 50 
75P H20 H20 H 0 1 N N N 44.057 50.707 0.358  0.045  -4.520 -0.404 H20 75P 51 
75P H21 H21 H 0 1 N N N 39.016 55.185 0.791  0.634  1.248  0.225  H21 75P 52 
75P H22 H22 H 0 1 N N N 36.996 54.066 1.630  1.918  -1.042 1.268  H22 75P 53 
75P H23 H23 H 0 1 N N N 38.068 52.626 1.681  1.947  -1.142 -0.509 H23 75P 54 
75P H24 H24 H 0 1 N N N 37.129 52.505 -0.452 3.021  1.090  -0.617 H24 75P 55 
75P H25 H25 H 0 1 N N N 38.711 53.303 -0.747 2.991  1.190  1.160  H25 75P 56 
75P H26 H26 H 0 1 N N N 36.647 55.257 -0.146 4.408  -0.840 1.298  H26 75P 57 
75P H27 H27 H 0 1 N N N 36.147 54.189 -1.501 4.438  -0.941 -0.479 H27 75P 58 
75P H28 H28 H 0 1 N N N 37.874 54.912 -2.882 5.511  1.292  -0.587 H28 75P 59 
75P H29 H29 H 0 1 N N N 38.869 55.500 -1.507 5.482  1.392  1.190  H29 75P 60 
75P H30 H30 H 0 1 N N N 38.087 57.534 -2.044 6.898  -0.639 1.328  H30 75P 61 
75P H31 H31 H 0 1 N N N 36.572 56.997 -1.243 6.928  -0.739 -0.449 H31 75P 62 
75P H33 H33 H 0 1 N N N 37.516 58.507 -4.521 7.700  0.868  -1.731 H33 75P 63 
75P H34 H34 H 0 1 N N N 36.564 59.127 -3.131 7.583  2.479  -0.960 H34 75P 64 
75P H35 H35 H 0 1 N N N 34.570 57.182 -2.454 9.695  0.598  1.583  H35 75P 65 
75P H36 H36 H 0 1 N N N 34.848 55.619 -3.295 9.085  -0.877 0.785  H36 75P 66 
75P H37 H37 H 0 1 N N N 33.477 57.577 -4.520 11.227 0.619  -0.173 H37 75P 67 
75P H38 H38 H 0 1 N N N 34.666 56.595 -5.442 10.179 -0.388 -1.222 H38 75P 68 
75P H39 H39 H 0 1 N N N 35.693 58.599 -5.888 9.869  1.780  -2.227 H39 75P 69 
75P H40 H40 H 0 1 N N N 34.817 59.439 -4.564 9.972  2.622  -0.644 H40 75P 70 
# 
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 
75P CAO CAP SING N N 1  
75P CAO CAN SING N N 2  
75P CAP CAQ SING N N 3  
75P CAN NAM SING N N 4  
75P NAM CAQ SING N N 5  
75P NAM CAL SING N N 6  
75P CAL CAK SING N N 7  
75P CAK CAJ SING N N 8  
75P CAJ CAI SING N N 9  
75P CAI CAH SING N N 10 
75P CBD CBE SING N N 11 
75P CBD CBC SING N N 12 
75P CBF CBE SING N N 13 
75P CBF NBB SING N N 14 
75P CBC NBB SING N N 15 
75P NBB C2  SING N N 16 
75P CAH NAG SING N N 17 
75P N1  C2  DOUB Y N 18 
75P N1  C6  SING Y N 19 
75P C2  N3  SING Y N 20 
75P NAG C6  SING N N 21 
75P C6  C5  DOUB Y N 22 
75P N3  C4  DOUB Y N 23 
75P NBA CAZ SING N N 24 
75P C5  C4  SING Y N 25 
75P C5  CAD SING Y N 26 
75P C4  CAV SING Y N 27 
75P CAD CAC DOUB Y N 28 
75P CAV CAW DOUB Y N 29 
75P CAC CAW SING Y N 30 
75P CAC OAB SING N N 31 
75P CAW OAX SING N N 32 
75P CAY OAX SING N N 33 
75P CAY CAZ SING N N 34 
75P OAB CAA SING N N 35 
75P NBA H1  SING N N 36 
75P NBA H2  SING N N 37 
75P CAZ H4  SING N N 38 
75P CAZ H5  SING N N 39 
75P CAY H6  SING N N 40 
75P CAY H7  SING N N 41 
75P CAA H8  SING N N 42 
75P CAA H9  SING N N 43 
75P CAA H10 SING N N 44 
75P CAD H11 SING N N 45 
75P CAV H12 SING N N 46 
75P CBF H13 SING N N 47 
75P CBF H14 SING N N 48 
75P CBE H15 SING N N 49 
75P CBE H16 SING N N 50 
75P CBD H17 SING N N 51 
75P CBD H18 SING N N 52 
75P CBC H19 SING N N 53 
75P CBC H20 SING N N 54 
75P NAG H21 SING N N 55 
75P CAH H22 SING N N 56 
75P CAH H23 SING N N 57 
75P CAI H24 SING N N 58 
75P CAI H25 SING N N 59 
75P CAJ H26 SING N N 60 
75P CAJ H27 SING N N 61 
75P CAK H28 SING N N 62 
75P CAK H29 SING N N 63 
75P CAL H30 SING N N 64 
75P CAL H31 SING N N 65 
75P CAN H33 SING N N 66 
75P CAN H34 SING N N 67 
75P CAQ H35 SING N N 68 
75P CAQ H36 SING N N 69 
75P CAP H37 SING N N 70 
75P CAP H38 SING N N 71 
75P CAO H39 SING N N 72 
75P CAO H40 SING N N 73 
# 
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 
75P SMILES           ACDLabs              12.01 "c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCCCN4CCCC4"                                                                                                           
75P InChI            InChI                1.03  "InChI=1S/C24H38N6O2/c1-31-21-17-19-20(18-22(21)32-16-9-25)27-24(30-14-7-8-15-30)28-23(19)26-10-3-2-4-11-29-12-5-6-13-29/h17-18H,2-16,25H2,1H3,(H,26,27,28)" 
75P InChIKey         InChI                1.03  UEDAXBZCRLISHC-UHFFFAOYSA-N                                                                                                                                  
75P SMILES_CANONICAL CACTVS               3.385 "COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4"                                                                                                               
75P SMILES           CACTVS               3.385 "COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4"                                                                                                               
75P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1cc2c(cc1OCCN)nc(nc2NCCCCCN3CCCC3)N4CCCC4"                                                                                                               
75P SMILES           "OpenEye OEToolkits" 2.0.5 "COc1cc2c(cc1OCCN)nc(nc2NCCCCCN3CCCC3)N4CCCC4"                                                                                                               
# 
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 
75P "SYSTEMATIC NAME" ACDLabs              12.01 "7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine" 
75P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "7-(2-azanylethoxy)-6-methoxy-2-pyrrolidin-1-yl-~{N}-(5-pyrrolidin-1-ylpentyl)quinazolin-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 
75P "Create component" 2016-09-01 RCSB 
75P "Initial release"  2016-09-28 RCSB 
# 
