data_YOH
# 
_chem_comp.id                                    YOH 
_chem_comp.name                                  "N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H44 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-14 
_chem_comp.pdbx_modified_date                    2023-02-17 
_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                        460.656 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YOH 
_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        8G5E 
_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 
YOH N1  N1  N 0 1 N N N 20.189 47.307 13.939 2.079   1.052  0.038  N1  YOH 1  
YOH N3  N2  N 0 1 N N N 24.264 47.740 12.044 -2.199  -0.856 0.090  N3  YOH 2  
YOH C4  C1  C 0 1 N N N 16.477 44.936 12.151 6.330   -1.471 0.111  C4  YOH 3  
YOH C5  C2  C 0 1 N N N 17.957 45.193 12.184 4.803   -1.581 0.119  C5  YOH 4  
YOH C6  C3  C 0 1 N N N 18.313 46.577 12.564 4.191   -0.180 0.073  C6  YOH 5  
YOH C7  C4  C 0 1 N N N 19.782 46.751 12.661 2.665   -0.290 0.081  C7  YOH 6  
YOH C8  C5  C 0 1 Y N N 21.391 47.844 14.064 0.708   1.206  0.036  C8  YOH 7  
YOH C10 C6  C 0 1 Y N N 21.129 48.738 16.432 0.901   3.659  -0.034 C10 YOH 8  
YOH C13 C7  C 0 1 Y N N 23.779 49.629 16.260 -1.895  3.853  -0.034 C13 YOH 9  
YOH C15 C8  C 0 1 Y N N 23.445 48.121 13.048 -1.417  0.285  0.061  C15 YOH 10 
YOH C17 C9  C 0 1 N N N 25.350 49.138 10.344 -4.279  -2.142 0.124  C17 YOH 11 
YOH C20 C10 C 0 1 N N N 26.077 52.645 9.114  -7.950  -3.305 0.159  C20 YOH 12 
YOH C21 C11 C 0 1 N N N 24.942 54.650 9.798  -9.992  -4.576 0.431  C21 YOH 13 
YOH C22 C12 C 0 1 N N N 26.299 54.644 7.842  -8.251  -5.384 -1.044 C22 YOH 14 
YOH C24 C13 C 0 1 N N N 20.028 48.956 19.129 2.466   5.840  -0.100 C24 YOH 15 
YOH O1  O1  O 0 1 N N N 21.059 49.798 18.616 1.047   6.010  -0.102 O1  YOH 16 
YOH C11 C14 C 0 1 Y N N 21.705 49.407 17.476 0.290   4.880  -0.068 C11 YOH 17 
YOH C12 C15 C 0 1 Y N N 23.059 49.840 17.388 -1.108  4.982  -0.068 C12 YOH 18 
YOH O   O2  O 0 1 N N N 23.549 50.464 18.497 -1.692  6.208  -0.102 O   YOH 19 
YOH C23 C16 C 0 1 N N N 24.799 51.149 18.361 -3.120  6.247  -0.101 C23 YOH 20 
YOH C14 C17 C 0 1 Y N N 23.211 48.981 15.156 -1.291  2.590  0.000  C14 YOH 21 
YOH C9  C18 C 0 1 Y N N 21.879 48.516 15.233 0.123   2.495  0.000  C9  YOH 22 
YOH N2  N3  N 0 1 Y N N 24.003 48.792 14.048 -2.015  1.461  0.034  N2  YOH 23 
YOH C16 C19 C 0 1 N N N 25.511 48.378 11.659 -3.660  -0.743 0.090  C16 YOH 24 
YOH C18 C20 C 0 1 N N N 25.669 50.603 10.492 -5.805  -2.024 0.124  C18 YOH 25 
YOH C19 C21 C 0 1 N N N 25.157 51.483 9.366  -6.424  -3.423 0.159  C19 YOH 26 
YOH N4  N4  N 0 1 N N N 25.405 53.851 8.663  -8.545  -4.648 0.192  N4  YOH 27 
YOH N5  N5  N 0 1 Y N N 22.176 47.674 12.994 -0.094  0.151  0.062  N5  YOH 28 
YOH C3  C22 C 0 1 N N N 16.145 43.766 11.309 6.942   -2.873 0.157  C3  YOH 29 
YOH C2  C23 C 0 1 N N N 14.699 43.387 11.399 8.468   -2.763 0.149  C2  YOH 30 
YOH N   N6  N 0 1 N N N 14.412 42.038 10.939 9.056   -4.108 0.193  N   YOH 31 
YOH C1  C24 C 0 1 N N N 15.045 41.771 9.626  8.753   -4.855 -1.036 C1  YOH 32 
YOH C   C25 C 0 1 N N N 12.954 41.847 10.859 10.505  -4.042 0.425  C   YOH 33 
YOH H1  H1  H 0 1 N N N 19.527 48.020 14.170 2.654   1.833  0.014  H1  YOH 34 
YOH H2  H2  H 0 1 N N N 23.695 47.762 11.222 -1.780  -1.731 0.110  H2  YOH 35 
YOH H3  H3  H 0 1 N N N 15.970 45.823 11.745 6.653   -0.963 -0.797 H3  YOH 36 
YOH H4  H4  H 0 1 N N N 16.124 44.749 13.176 6.657   -0.903 0.982  H4  YOH 37 
YOH H5  H5  H 0 1 N N N 18.412 44.505 12.912 4.476   -2.149 -0.752 H5  YOH 38 
YOH H6  H6  H 0 1 N N N 18.367 44.992 11.183 4.480   -2.090 1.027  H6  YOH 39 
YOH H7  H7  H 0 1 N N N 17.920 47.269 11.804 4.519   0.388  0.944  H7  YOH 40 
YOH H8  H8  H 0 1 N N N 17.860 46.808 13.540 4.514   0.329  -0.835 H8  YOH 41 
YOH H9  H9  H 0 1 N N N 20.263 45.770 12.533 2.342   -0.798 0.989  H9  YOH 42 
YOH H10 H10 H 0 1 N N N 20.111 47.429 11.860 2.337   -0.858 -0.790 H10 YOH 43 
YOH H11 H11 H 0 1 N N N 20.114 48.379 16.511 1.979   3.591  -0.035 H11 YOH 44 
YOH H12 H12 H 0 1 N N N 24.804 49.965 16.211 -2.972  3.941  -0.034 H12 YOH 45 
YOH H13 H13 H 0 1 N N N 24.310 49.035 10.000 -3.958  -2.704 -0.753 H13 YOH 46 
YOH H14 H14 H 0 1 N N N 26.029 48.701 9.597  -3.955  -2.661 1.027  H14 YOH 47 
YOH H15 H15 H 0 1 N N N 26.805 52.348 8.345  -8.271  -2.743 1.036  H15 YOH 48 
YOH H16 H16 H 0 1 N N N 26.606 52.875 10.050 -8.274  -2.786 -0.743 H16 YOH 49 
YOH H17 H17 H 0 1 N N N 24.264 54.047 10.420 -10.407 -5.584 0.451  H17 YOH 50 
YOH H18 H18 H 0 1 N N N 25.806 54.967 10.400 -10.179 -4.088 1.388  H18 YOH 51 
YOH H19 H19 H 0 1 N N N 24.408 55.537 9.428  -10.465 -4.005 -0.367 H19 YOH 52 
YOH H20 H20 H 0 1 N N N 25.780 55.554 7.507  -7.172  -5.483 -1.161 H20 YOH 53 
YOH H21 H21 H 0 1 N N N 27.185 54.924 8.430  -8.703  -6.375 -0.993 H21 YOH 54 
YOH H22 H22 H 0 1 N N N 26.611 54.056 6.966  -8.660  -4.842 -1.896 H22 YOH 55 
YOH H23 H23 H 0 1 N N N 19.609 49.404 20.042 2.949   6.817  -0.129 H23 YOH 56 
YOH H24 H24 H 0 1 N N N 19.234 48.848 18.375 2.768   5.312  0.804  H24 YOH 57 
YOH H25 H25 H 0 1 N N N 20.446 47.966 19.365 2.764   5.262  -0.975 H25 YOH 58 
YOH H26 H26 H 0 1 N N N 25.075 51.604 19.324 -3.499  5.718  -0.975 H26 YOH 59 
YOH H27 H27 H 0 1 N N N 25.578 50.434 18.057 -3.496  5.768  0.804  H27 YOH 60 
YOH H28 H28 H 0 1 N N N 24.705 51.935 17.598 -3.456  7.283  -0.130 H28 YOH 61 
YOH H29 H29 H 0 1 N N N 26.287 47.608 11.537 -3.981  -0.182 0.967  H29 YOH 62 
YOH H30 H30 H 0 1 N N N 25.814 49.083 12.448 -3.984  -0.225 -0.812 H30 YOH 63 
YOH H31 H31 H 0 1 N N N 26.763 50.712 10.541 -6.126  -1.463 1.002  H31 YOH 64 
YOH H32 H32 H 0 1 N N N 25.223 50.957 11.433 -6.129  -1.505 -0.778 H32 YOH 65 
YOH H33 H33 H 0 1 N N N 24.162 51.867 9.636  -6.100  -3.941 1.061  H33 YOH 66 
YOH H34 H34 H 0 1 N N N 25.081 50.881 8.448  -6.103  -3.984 -0.718 H34 YOH 67 
YOH H36 H36 H 0 1 N N N 16.755 42.911 11.637 6.619   -3.381 1.065  H36 YOH 68 
YOH H37 H37 H 0 1 N N N 16.382 44.006 10.262 6.614   -3.441 -0.714 H37 YOH 69 
YOH H38 H38 H 0 1 N N N 14.118 44.092 10.787 8.791   -2.254 -0.759 H38 YOH 70 
YOH H39 H39 H 0 1 N N N 14.385 43.468 12.450 8.796   -2.195 1.020  H39 YOH 71 
YOH H41 H41 H 0 1 N N N 16.132 41.919 9.706  9.162   -4.323 -1.895 H41 YOH 72 
YOH H42 H42 H 0 1 N N N 14.837 40.734 9.323  9.200   -5.847 -0.977 H42 YOH 73 
YOH H43 H43 H 0 1 N N N 14.635 42.462 8.874  7.673   -4.949 -1.147 H43 YOH 74 
YOH H44 H44 H 0 1 N N N 12.503 42.049 11.842 10.698  -3.545 1.376  H44 YOH 75 
YOH H45 H45 H 0 1 N N N 12.534 42.538 10.113 10.915  -5.052 0.453  H45 YOH 76 
YOH H46 H46 H 0 1 N N N 12.736 40.811 10.562 10.977  -3.480 -0.381 H46 YOH 77 
# 
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 
YOH C22 N4  SING N N 1  
YOH N4  C20 SING N N 2  
YOH N4  C21 SING N N 3  
YOH C20 C19 SING N N 4  
YOH C19 C18 SING N N 5  
YOH C1  N   SING N N 6  
YOH C17 C18 SING N N 7  
YOH C17 C16 SING N N 8  
YOH C   N   SING N N 9  
YOH N   C2  SING N N 10 
YOH C3  C2  SING N N 11 
YOH C3  C4  SING N N 12 
YOH C16 N3  SING N N 13 
YOH N3  C15 SING N N 14 
YOH C4  C5  SING N N 15 
YOH C5  C6  SING N N 16 
YOH C6  C7  SING N N 17 
YOH C7  N1  SING N N 18 
YOH N5  C15 DOUB Y N 19 
YOH N5  C8  SING Y N 20 
YOH C15 N2  SING Y N 21 
YOH N1  C8  SING N N 22 
YOH N2  C14 DOUB Y N 23 
YOH C8  C9  DOUB Y N 24 
YOH C14 C9  SING Y N 25 
YOH C14 C13 SING Y N 26 
YOH C9  C10 SING Y N 27 
YOH C13 C12 DOUB Y N 28 
YOH C10 C11 DOUB Y N 29 
YOH C12 C11 SING Y N 30 
YOH C12 O   SING N N 31 
YOH C11 O1  SING N N 32 
YOH C23 O   SING N N 33 
YOH O1  C24 SING N N 34 
YOH N1  H1  SING N N 35 
YOH N3  H2  SING N N 36 
YOH C4  H3  SING N N 37 
YOH C4  H4  SING N N 38 
YOH C5  H5  SING N N 39 
YOH C5  H6  SING N N 40 
YOH C6  H7  SING N N 41 
YOH C6  H8  SING N N 42 
YOH C7  H9  SING N N 43 
YOH C7  H10 SING N N 44 
YOH C10 H11 SING N N 45 
YOH C13 H12 SING N N 46 
YOH C17 H13 SING N N 47 
YOH C17 H14 SING N N 48 
YOH C20 H15 SING N N 49 
YOH C20 H16 SING N N 50 
YOH C21 H17 SING N N 51 
YOH C21 H18 SING N N 52 
YOH C21 H19 SING N N 53 
YOH C22 H20 SING N N 54 
YOH C22 H21 SING N N 55 
YOH C22 H22 SING N N 56 
YOH C24 H23 SING N N 57 
YOH C24 H24 SING N N 58 
YOH C24 H25 SING N N 59 
YOH C23 H26 SING N N 60 
YOH C23 H27 SING N N 61 
YOH C23 H28 SING N N 62 
YOH C16 H29 SING N N 63 
YOH C16 H30 SING N N 64 
YOH C18 H31 SING N N 65 
YOH C18 H32 SING N N 66 
YOH C19 H33 SING N N 67 
YOH C19 H34 SING N N 68 
YOH C3  H36 SING N N 69 
YOH C3  H37 SING N N 70 
YOH C2  H38 SING N N 71 
YOH C2  H39 SING N N 72 
YOH C1  H41 SING N N 73 
YOH C1  H42 SING N N 74 
YOH C1  H43 SING N N 75 
YOH C   H44 SING N N 76 
YOH C   H45 SING N N 77 
YOH C   H46 SING N N 78 
# 
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 
YOH SMILES           ACDLabs              12.01 "CN(C)CCCCCCNc1nc(nc2cc(OC)c(cc21)OC)NCCCCCN(C)C"                                                                                                            
YOH InChI            InChI                1.06  "InChI=1S/C25H44N6O2/c1-30(2)16-12-8-7-10-14-26-24-20-18-22(32-5)23(33-6)19-21(20)28-25(29-24)27-15-11-9-13-17-31(3)4/h18-19H,7-17H2,1-6H3,(H2,26,27,28,29)" 
YOH InChIKey         InChI                1.06  LJBDNFUYQUHYOX-UHFFFAOYSA-N                                                                                                                                  
YOH SMILES_CANONICAL CACTVS               3.385 "COc1cc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2cc1OC"                                                                                                              
YOH SMILES           CACTVS               3.385 "COc1cc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2cc1OC"                                                                                                              
YOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCCCCCNc1c2cc(c(cc2nc(n1)NCCCCCN(C)C)OC)OC"                                                                                                            
YOH SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCCCCCNc1c2cc(c(cc2nc(n1)NCCCCCN(C)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 
YOH "SYSTEMATIC NAME" ACDLabs              12.01 "N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine"    
YOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}4-[6-(dimethylamino)hexyl]-~{N}2-[5-(dimethylamino)pentyl]-6,7-dimethoxy-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 
YOH "Create component" 2023-02-14 RCSB 
YOH "Initial release"  2023-02-22 RCSB 
# 
