data_NY8
#

_chem_comp.id                                   NY8
_chem_comp.name                                 "~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H40 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-08
_chem_comp.pdbx_modified_date                   2021-07-16
_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                       528.688
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NY8
_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       6TUY
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
NY8  C4   C1   C  0  1  Y  N  N   0.371  44.351  83.229    3.732  -1.758  -0.037  C4   NY8   1  
NY8  C5   C2   C  0  1  Y  N  N  -0.136  44.387  81.925    2.341  -2.019  -0.075  C5   NY8   2  
NY8  C6   C3   C  0  1  Y  N  N  -0.914  45.477  81.616    1.453  -0.918  -0.149  C6   NY8   3  
NY8  N1   N1   N  0  1  Y  N  N  -1.053  46.442  82.488    1.967   0.303  -0.180  N1   NY8   4  
NY8  N3   N2   N  0  1  Y  N  N   0.163  45.334  84.119    4.152  -0.483  -0.068  N3   NY8   5  
NY8  CAC  C4   C  0  1  N  N  N   1.551  50.675  86.584    6.689   5.944   1.015  CAC  NY8   6  
NY8  NBL  N3   N  0  1  N  N  N   0.075  50.709  86.672    7.195   5.285  -0.196  NBL  NY8   7  
NY8  CAD  C5   C  0  1  N  N  N  -0.602  51.998  86.523    8.621   5.574  -0.396  CAD  NY8   8  
NY8  CAR  C6   C  0  1  N  N  N  -0.109  50.217  85.309    6.953   3.837  -0.147  CAR  NY8   9  
NY8  CAN  C7   C  0  1  N  N  N  -1.528  49.729  85.124    5.447   3.569  -0.188  CAN  NY8  10  
NY8  CAO  C8   C  0  1  N  N  N  -1.476  48.639  84.032    5.196   2.061  -0.137  CAO  NY8  11  
NY8  NAX  N4   N  0  1  N  N  N  -0.814  47.386  84.536    3.754   1.805  -0.177  NAX  NY8  12  
NY8  C2   C9   C  0  1  Y  N  N  -0.545  46.384  83.728    3.281   0.505  -0.142  C2   NY8  13  
NY8  CAL  C10  C  0  1  Y  N  N   1.107  43.267  83.647    4.632  -2.829   0.037  CAL  NY8  14  
NY8  CBD  C11  C  0  1  Y  N  N   1.363  42.185  82.804    4.151  -4.119   0.066  CBD  NY8  15  
NY8  OAZ  O1   O  0  1  N  N  N   2.072  41.117  83.247    5.021  -5.160   0.139  OAZ  NY8  16  
NY8  CAA  C12  C  0  1  N  N  N   3.158  41.402  84.206    6.413  -4.839   0.181  CAA  NY8  17  
NY8  CBE  C13  C  0  1  Y  N  N   0.865  42.189  81.495    2.772  -4.370   0.023  CBE  NY8  18  
NY8  OBA  O2   O  0  1  N  N  N   1.167  41.098  80.709    2.321  -5.653   0.053  OBA  NY8  19  
NY8  CAB  C14  C  0  1  N  N  N   0.316  40.795  79.543    0.905  -5.844   0.005  CAB  NY8  20  
NY8  CAM  C15  C  0  1  Y  N  N   0.112  43.319  81.050    1.877  -3.340  -0.039  CAM  NY8  21  
NY8  NAY  N5   N  0  1  N  N  N  -1.309  45.668  80.421    0.088  -1.112  -0.190  NAY  NY8  22  
NY8  CBK  C16  C  0  1  N  N  N  -2.609  45.966  79.822   -0.813   0.040  -0.267  CBK  NY8  23  
NY8  CAQ  C17  C  0  1  N  N  N  -3.706  46.233  80.752   -2.137  -0.388  -0.907  CAQ  NY8  24  
NY8  CAT  C18  C  0  1  N  N  N  -5.074  46.148  79.949   -3.096   0.804  -0.929  CAT  NY8  25  
NY8  CAP  C19  C  0  1  N  N  N  -2.523  47.040  78.769   -1.086   0.571   1.143  CAP  NY8  26  
NY8  CAS  C20  C  0  1  N  N  N  -3.982  47.100  78.028   -2.076   1.736   1.062  CAS  NY8  27  
NY8  NBM  N6   N  0  1  N  N  N  -5.109  47.287  78.980   -3.325   1.275   0.443  NBM  NY8  28  
NY8  CAU  C21  C  0  1  N  N  N  -6.501  47.678  78.534   -4.348   2.330   0.474  CAU  NY8  29  
NY8  CBB  C22  C  0  1  Y  N  N  -6.571  49.009  79.059   -5.677   1.753   0.060  CBB  NY8  30  
NY8  CAK  C23  C  0  1  Y  N  N  -7.245  49.481  80.211   -6.506   1.233   1.006  CAK  NY8  31  
NY8  CBH  C24  C  0  1  Y  N  N  -7.064  50.852  80.569   -7.746   0.694   0.624  CBH  NY8  32  
NY8  CAI  C25  C  0  1  Y  N  N  -7.672  51.374  81.661   -8.628   0.149   1.572  CAI  NY8  33  
NY8  CAF  C26  C  0  1  Y  N  N  -7.452  52.716  81.949   -9.822  -0.364   1.165  CAF  NY8  34  
NY8  CAE  C27  C  0  1  Y  N  N  -6.651  53.576  81.191  -10.184  -0.358  -0.180  CAE  NY8  35  
NY8  CAH  C28  C  0  1  Y  N  N  -6.029  53.110  80.092   -9.354   0.162  -1.127  CAH  NY8  36  
NY8  CBG  C29  C  0  1  Y  N  N  -6.249  51.762  79.841   -8.115   0.700  -0.744  CBG  NY8  37  
NY8  CAJ  C30  C  0  1  Y  N  N  -5.591  51.271  78.755   -7.232   1.246  -1.693  CAJ  NY8  38  
NY8  CAG  C31  C  0  1  Y  N  N  -5.749  49.933  78.387   -6.042   1.764  -1.285  CAG  NY8  39  
NY8  H1   H1   H  0  1  N  N  N   1.984  51.018  87.535    6.817   7.023   0.922  H1   NY8  40  
NY8  H2   H2   H  0  1  N  N  N   1.882  49.646  86.380    5.631   5.714   1.140  H2   NY8  41  
NY8  H3   H3   H  0  1  N  N  N   1.885  51.336  85.770    7.243   5.586   1.883  H3   NY8  42  
NY8  H5   H5   H  0  1  N  N  N  -0.570  52.542  87.479    9.197   5.152   0.428  H5   NY8  43  
NY8  H6   H6   H  0  1  N  N  N  -0.095  52.591  85.747    8.953   5.132  -1.336  H6   NY8  44  
NY8  H7   H7   H  0  1  N  N  N  -1.649  51.830  86.231    8.772   6.653  -0.429  H7   NY8  45  
NY8  H8   H8   H  0  1  N  N  N   0.589  49.387  85.124    7.431   3.359  -1.002  H8   NY8  46  
NY8  H9   H9   H  0  1  N  N  N   0.092  51.031  84.597    7.369   3.430   0.775  H9   NY8  47  
NY8  H10  H10  H  0  1  N  N  N  -2.176  50.558  84.804    4.970   4.047   0.667  H10  NY8  48  
NY8  H11  H11  H  0  1  N  N  N  -1.911  49.307  86.065    5.032   3.976  -1.110  H11  NY8  49  
NY8  H12  H12  H  0  1  N  N  N  -0.908  49.022  83.171    5.674   1.584  -0.993  H12  NY8  50  
NY8  H13  H13  H  0  1  N  N  N  -2.502  48.399  83.717    5.611   1.654   0.785  H13  NY8  51  
NY8  H14  H14  H  0  1  N  N  N  -1.408  47.020  85.252    3.131   2.546  -0.228  H14  NY8  52  
NY8  H15  H15  H  0  1  N  N  N   1.497  43.253  84.654    5.695  -2.644   0.071  H15  NY8  53  
NY8  H16  H16  H  0  1  N  N  N   3.655  40.462  84.488    6.996  -5.758   0.237  H16  NY8  54  
NY8  H17  H17  H  0  1  N  N  N   3.890  42.078  83.740    6.687  -4.290  -0.720  H17  NY8  55  
NY8  H18  H18  H  0  1  N  N  N   2.738  41.879  85.104    6.618  -4.224   1.057  H18  NY8  56  
NY8  H19  H19  H  0  1  N  N  N   0.698  39.898  79.033    0.512  -5.416  -0.917  H19  NY8  57  
NY8  H20  H20  H  0  1  N  N  N  -0.716  40.614  79.879    0.681  -6.910   0.036  H20  NY8  58  
NY8  H21  H21  H  0  1  N  N  N   0.331  41.647  78.847    0.444  -5.351   0.861  H21  NY8  59  
NY8  H22  H22  H  0  1  N  N  N  -0.267  43.351  80.039    0.817  -3.544  -0.072  H22  NY8  60  
NY8  H23  H23  H  0  1  N  N  N  -1.031  44.829  79.953   -0.275  -2.011  -0.167  H23  NY8  61  
NY8  H24  H24  H  0  1  N  N  N  -2.899  45.055  79.278   -0.354   0.823  -0.869  H24  NY8  62  
NY8  H25  H25  H  0  1  N  N  N  -3.701  45.484  81.558   -1.955  -0.727  -1.927  H25  NY8  63  
NY8  H26  H26  H  0  1  N  N  N  -3.591  47.238  81.184   -2.577  -1.199  -0.327  H26  NY8  64  
NY8  H27  H27  H  0  1  N  N  N  -5.922  46.224  80.646   -2.661   1.610  -1.522  H27  NY8  65  
NY8  H28  H28  H  0  1  N  N  N  -5.130  45.193  79.406   -4.045   0.499  -1.371  H28  NY8  66  
NY8  H29  H29  H  0  1  N  N  N  -1.738  46.792  78.039   -1.510  -0.224   1.756  H29  NY8  67  
NY8  H30  H30  H  0  1  N  N  N  -2.296  48.010  79.236   -0.153   0.916   1.589  H30  NY8  68  
NY8  H31  H31  H  0  1  N  N  N  -3.980  47.940  77.317   -2.283   2.107   2.065  H31  NY8  69  
NY8  H32  H32  H  0  1  N  N  N  -4.137  46.158  77.482   -1.646   2.536   0.460  H32  NY8  70  
NY8  H34  H34  H  0  1  N  N  N  -6.596  47.667  77.438   -4.425   2.732   1.484  H34  NY8  71  
NY8  H35  H35  H  0  1  N  N  N  -7.269  47.025  78.975   -4.068   3.127  -0.215  H35  NY8  72  
NY8  H36  H36  H  0  1  N  N  N  -7.874  48.828  80.798   -6.211   1.234   2.046  H36  NY8  73  
NY8  H37  H37  H  0  1  N  N  N  -8.308  50.767  82.288   -8.361   0.136   2.619  H37  NY8  74  
NY8  H38  H38  H  0  1  N  N  N  -7.936  53.125  82.824  -10.498  -0.783   1.896  H38  NY8  75  
NY8  H39  H39  H  0  1  N  N  N  -6.532  54.608  81.486  -11.137  -0.771  -0.477  H39  NY8  76  
NY8  H40  H40  H  0  1  N  N  N  -5.412  53.731  79.460   -9.648   0.159  -2.166  H40  NY8  77  
NY8  H41  H41  H  0  1  N  N  N  -4.946  51.917  78.177   -7.499   1.257  -2.739  H41  NY8  78  
NY8  H42  H42  H  0  1  N  N  N  -5.201  49.582  77.525   -5.366   2.183  -2.016  H42  NY8  79  
#   #
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
NY8  CAS  CAP  SING  N  N   1  
NY8  CAS  NBM  SING  N  N   2  
NY8  CAG  CAJ  DOUB  Y  N   3  
NY8  CAG  CBB  SING  Y  N   4  
NY8  CAU  NBM  SING  N  N   5  
NY8  CAU  CBB  SING  N  N   6  
NY8  CAJ  CBG  SING  Y  N   7  
NY8  CAP  CBK  SING  N  N   8  
NY8  NBM  CAT  SING  N  N   9  
NY8  CBB  CAK  DOUB  Y  N  10  
NY8  CAB  OBA  SING  N  N  11  
NY8  CBK  NAY  SING  N  N  12  
NY8  CBK  CAQ  SING  N  N  13  
NY8  CBG  CAH  DOUB  Y  N  14  
NY8  CBG  CBH  SING  Y  N  15  
NY8  CAT  CAQ  SING  N  N  16  
NY8  CAH  CAE  SING  Y  N  17  
NY8  CAK  CBH  SING  Y  N  18  
NY8  NAY  C6   SING  N  N  19  
NY8  CBH  CAI  DOUB  Y  N  20  
NY8  OBA  CBE  SING  N  N  21  
NY8  CAM  CBE  DOUB  Y  N  22  
NY8  CAM  C5   SING  Y  N  23  
NY8  CAE  CAF  DOUB  Y  N  24  
NY8  CBE  CBD  SING  Y  N  25  
NY8  C6   C5   SING  Y  N  26  
NY8  C6   N1   DOUB  Y  N  27  
NY8  CAI  CAF  SING  Y  N  28  
NY8  C5   C4   DOUB  Y  N  29  
NY8  N1   C2   SING  Y  N  30  
NY8  CBD  OAZ  SING  N  N  31  
NY8  CBD  CAL  DOUB  Y  N  32  
NY8  C4   CAL  SING  Y  N  33  
NY8  C4   N3   SING  Y  N  34  
NY8  OAZ  CAA  SING  N  N  35  
NY8  C2   N3   DOUB  Y  N  36  
NY8  C2   NAX  SING  N  N  37  
NY8  CAO  NAX  SING  N  N  38  
NY8  CAO  CAN  SING  N  N  39  
NY8  CAN  CAR  SING  N  N  40  
NY8  CAR  NBL  SING  N  N  41  
NY8  CAD  NBL  SING  N  N  42  
NY8  CAC  NBL  SING  N  N  43  
NY8  CAC  H1   SING  N  N  44  
NY8  CAC  H2   SING  N  N  45  
NY8  CAC  H3   SING  N  N  46  
NY8  CAD  H5   SING  N  N  47  
NY8  CAD  H6   SING  N  N  48  
NY8  CAD  H7   SING  N  N  49  
NY8  CAR  H8   SING  N  N  50  
NY8  CAR  H9   SING  N  N  51  
NY8  CAN  H10  SING  N  N  52  
NY8  CAN  H11  SING  N  N  53  
NY8  CAO  H12  SING  N  N  54  
NY8  CAO  H13  SING  N  N  55  
NY8  NAX  H14  SING  N  N  56  
NY8  CAL  H15  SING  N  N  57  
NY8  CAA  H16  SING  N  N  58  
NY8  CAA  H17  SING  N  N  59  
NY8  CAA  H18  SING  N  N  60  
NY8  CAB  H19  SING  N  N  61  
NY8  CAB  H20  SING  N  N  62  
NY8  CAB  H21  SING  N  N  63  
NY8  CAM  H22  SING  N  N  64  
NY8  NAY  H23  SING  N  N  65  
NY8  CBK  H24  SING  N  N  66  
NY8  CAQ  H25  SING  N  N  67  
NY8  CAQ  H26  SING  N  N  68  
NY8  CAT  H27  SING  N  N  69  
NY8  CAT  H28  SING  N  N  70  
NY8  CAP  H29  SING  N  N  71  
NY8  CAP  H30  SING  N  N  72  
NY8  CAS  H31  SING  N  N  73  
NY8  CAS  H32  SING  N  N  74  
NY8  CAU  H34  SING  N  N  75  
NY8  CAU  H35  SING  N  N  76  
NY8  CAK  H36  SING  N  N  77  
NY8  CAI  H37  SING  N  N  78  
NY8  CAF  H38  SING  N  N  79  
NY8  CAE  H39  SING  N  N  80  
NY8  CAH  H40  SING  N  N  81  
NY8  CAJ  H41  SING  N  N  82  
NY8  CAG  H42  SING  N  N  83  
#   #
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
NY8  InChI             InChI                 1.03   "InChI=1S/C31H40N6O2/c1-36(2)15-7-14-32-31-34-27-20-29(39-4)28(38-3)19-26(27)30(35-31)33-25-12-16-37(17-13-25)21-22-10-11-23-8-5-6-9-24(23)18-22/h5-6,8-11,18-20,25H,7,12-17,21H2,1-4H3,(H2,32,33,34,35)"  
NY8  InChIKey          InChI                 1.03   UAQFERXHHSHKOB-UHFFFAOYSA-N  
NY8  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccc5ccccc5c4)c2cc1OC"  
NY8  SMILES            CACTVS                3.385  "COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccc5ccccc5c4)c2cc1OC"  
NY8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccc5ccccc5c4)OC)OC"  
NY8  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccc5ccccc5c4)OC)OC"  
#
_pdbx_chem_comp_identifier.comp_id          NY8
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]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
NY8  "Create component"  2020-01-08  PDBE  
NY8  "Initial release"   2021-07-21  RCSB  
##
