data_A8U
#

_chem_comp.id                                   A8U
_chem_comp.name                                 "propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H32 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-20
_chem_comp.pdbx_modified_date                   2019-08-09
_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                       472.579
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    A8U
_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       6IJL
_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
A8U  CAA  C1   C  0  1  N  N  R  74.897  128.746  123.130    3.978   0.267  -0.916  CAA  A8U   1  
A8U  CAC  C2   C  0  1  N  N  N  76.679  128.853  124.919    4.826  -1.412   0.776  CAC  A8U   2  
A8U  CAD  C3   C  0  1  N  N  N  75.993  130.069  125.556    4.229  -0.570   1.911  CAD  A8U   3  
A8U  CAF  C4   C  0  1  N  N  N  74.285  129.911  123.830    3.381   1.109   0.218  CAF  A8U   4  
A8U  CAG  C5   C  0  1  N  N  N  75.014  132.069  124.548    1.893   0.163   1.916  CAG  A8U   5  
A8U  CAI  C6   C  0  1  Y  N  N  74.441  132.686  123.474    0.767   0.897   1.300  CAI  A8U   6  
A8U  CAJ  C7   C  0  1  Y  N  N  73.521  133.685  123.697   -0.470   0.285   1.184  CAJ  A8U   7  
A8U  CAK  C8   C  0  1  Y  N  N  72.951  134.383  122.656   -1.537   0.986   0.598  CAK  A8U   8  
A8U  CAL  C9   C  0  1  Y  N  N  73.501  134.333  121.396   -1.325   2.309   0.136  CAL  A8U   9  
A8U  CAM  C10  C  0  1  Y  N  N  74.589  133.492  121.165   -0.059   2.903   0.268  CAM  A8U  10  
A8U  CAN  C11  C  0  1  Y  N  N  75.079  132.715  122.235    0.959   2.212   0.842  CAN  A8U  11  
A8U  CAP  C12  C  0  1  Y  N  N  71.396  135.980  122.085   -3.749   1.068  -0.076  CAP  A8U  12  
A8U  CAQ  C13  C  0  1  Y  N  N  71.845  135.944  120.760   -3.603   2.382  -0.553  CAQ  A8U  13  
A8U  CAR  C14  C  0  1  Y  N  N  72.931  135.143  120.434   -2.398   3.010  -0.452  CAR  A8U  14  
A8U  CAT  C15  C  0  1  N  N  N  75.777  129.196  121.979    4.504   1.189  -2.018  CAT  A8U  15  
A8U  CAU  C16  C  0  1  N  N  N  75.643  126.667  124.249    6.313  -0.466  -0.922  CAU  A8U  16  
A8U  CAX  C17  C  0  1  N  N  N  76.124  124.575  125.212    8.641  -0.992  -0.989  CAX  A8U  17  
A8U  CAY  C18  C  0  1  N  N  N  76.946  123.913  124.122    9.680  -1.784  -0.194  CAY  A8U  18  
A8U  CAZ  C19  C  0  1  N  N  N  78.410  124.167  124.415   11.045  -1.660  -0.874  CAZ  A8U  19  
A8U  CBA  C20  C  0  1  Y  N  N  70.253  136.646  122.506   -5.066   0.397  -0.193  CBA  A8U  20  
A8U  CBB  C21  C  0  1  Y  N  N  69.760  137.784  121.893   -6.142   1.064  -0.776  CBB  A8U  21  
A8U  CBC  C22  C  0  1  Y  N  N  68.629  138.417  122.399   -7.365   0.433  -0.882  CBC  A8U  22  
A8U  CBD  C23  C  0  1  Y  N  N  68.008  137.916  123.537   -7.524  -0.858  -0.412  CBD  A8U  23  
A8U  CBE  C24  C  0  1  Y  N  N  68.508  136.791  124.172   -6.459  -1.525   0.167  CBE  A8U  24  
A8U  CBF  C25  C  0  1  Y  N  N  69.653  136.191  123.682   -5.230  -0.906   0.274  CBF  A8U  25  
A8U  CBG  C26  C  0  1  N  N  N  66.888  138.538  124.041   -8.862  -1.541  -0.531  CBG  A8U  26  
A8U  CBH  C27  C  0  1  N  N  N  66.072  137.800  125.098   -8.868  -3.063  -0.681  CBH  A8U  27  
A8U  CBI  C28  C  0  1  N  N  N  67.014  138.932  125.486   -9.311  -2.422   0.636  CBI  A8U  28  
A8U  NAB  N1   N  0  1  N  N  N  75.671  127.993  124.212    5.084  -0.534  -0.374  NAB  A8U  29  
A8U  NAE  N2   N  0  1  N  N  N  75.315  130.789  124.430    3.122   0.232   1.369  NAE  A8U  30  
A8U  NAO  N3   N  0  1  Y  N  N  71.895  135.121  122.966   -2.741   0.419   0.472  NAO  A8U  31  
A8U  NBJ  N4   N  0  1  N  N  N  66.176  139.471  123.153   -9.898  -0.785  -1.248  NBJ  A8U  32  
A8U  OAH  O1   O  0  1  N  N  N  75.824  132.815  125.152    1.710  -0.503   2.917  OAH  A8U  33  
A8U  OAV  O2   O  0  1  N  N  N  76.333  126.004  125.227    7.345  -1.110  -0.344  OAV  A8U  34  
A8U  OAW  O3   O  0  1  N  N  N  74.757  126.077  123.606    6.491   0.176  -1.938  OAW  A8U  35  
A8U  H1   H1   H  0  1  N  N  N  74.101  128.094  122.741    3.213  -0.394  -1.323  H1   A8U  36  
A8U  H2   H2   H  0  1  N  N  N  77.172  128.262  125.705    5.760  -1.863   1.109  H2   A8U  37  
A8U  H3   H3   H  0  1  N  N  N  77.431  129.199  124.195    4.122  -2.194   0.492  H3   A8U  38  
A8U  H4   H4   H  0  1  N  N  N  76.737  130.722  126.035    3.854  -1.226   2.696  H4   A8U  39  
A8U  H5   H5   H  0  1  N  N  N  75.254  129.744  126.304    4.995   0.089   2.319  H5   A8U  40  
A8U  H6   H6   H  0  1  N  N  N  73.697  130.494  123.106    4.086   1.890   0.504  H6   A8U  41  
A8U  H7   H7   H  0  1  N  N  N  73.623  129.541  124.627    2.446   1.561  -0.114  H7   A8U  42  
A8U  H8   H8   H  0  1  N  N  N  73.240  133.927  124.711   -0.613  -0.724   1.541  H8   A8U  43  
A8U  H9   H9   H  0  1  N  N  N  75.046  133.437  120.188    0.103   3.912  -0.083  H9   A8U  44  
A8U  H10  H10  H  0  1  N  N  N  75.973  132.126  122.091    1.930   2.674   0.941  H10  A8U  45  
A8U  H11  H11  H  0  1  N  N  N  71.352  136.532  120.000   -4.444   2.892  -0.998  H11  A8U  46  
A8U  H12  H12  H  0  1  N  N  N  73.329  135.153  119.430   -2.269   4.020  -0.813  H12  A8U  47  
A8U  H13  H13  H  0  1  N  N  N  76.213  128.316  121.484    5.319   1.797  -1.625  H13  A8U  48  
A8U  H14  H14  H  0  1  N  N  N  75.172  129.762  121.255    4.867   0.588  -2.852  H14  A8U  49  
A8U  H15  H15  H  0  1  N  N  N  76.584  129.837  122.363    3.699   1.839  -2.363  H15  A8U  50  
A8U  H16  H16  H  0  1  N  N  N  75.058  124.370  125.033    8.934   0.057  -1.027  H16  A8U  51  
A8U  H17  H17  H  0  1  N  N  N  76.419  124.159  126.187    8.579  -1.389  -2.003  H17  A8U  52  
A8U  H18  H18  H  0  1  N  N  N  76.682  124.342  123.144    9.742  -1.387   0.820  H18  A8U  53  
A8U  H19  H19  H  0  1  N  N  N  76.750  122.831  124.113    9.387  -2.833  -0.156  H19  A8U  54  
A8U  H20  H20  H  0  1  N  N  N  79.028  123.695  123.636   10.984  -2.057  -1.887  H20  A8U  55  
A8U  H21  H21  H  0  1  N  N  N  78.599  125.251  124.426   11.339  -0.611  -0.911  H21  A8U  56  
A8U  H22  H22  H  0  1  N  N  N  78.667  123.740  125.395   11.786  -2.224  -0.307  H22  A8U  57  
A8U  H23  H23  H  0  1  N  N  N  70.254  138.182  121.019   -6.019   2.072  -1.143  H23  A8U  58  
A8U  H24  H24  H  0  1  N  N  N  68.235  139.295  121.909   -8.200   0.949  -1.333  H24  A8U  59  
A8U  H25  H25  H  0  1  N  N  N  68.009  136.387  125.040   -6.589  -2.533   0.532  H25  A8U  60  
A8U  H26  H26  H  0  1  N  N  N  70.089  135.360  124.216   -4.398  -1.430   0.722  H26  A8U  61  
A8U  H27  H27  H  0  1  N  N  N  64.983  137.943  125.155   -9.640  -3.504  -1.311  H27  A8U  62  
A8U  H28  H28  H  0  1  N  N  N  66.319  136.761  125.361   -7.904  -3.571  -0.694  H28  A8U  63  
A8U  H29  H29  H  0  1  N  N  N  67.940  138.710  126.036   -8.639  -2.509   1.489  H29  A8U  64  
A8U  H30  H30  H  0  1  N  N  N  66.604  139.893  125.830  -10.375  -2.442   0.872  H30  A8U  65  
A8U  H31  H31  H  0  1  N  N  N  65.387  139.853  123.634   -9.804   0.206  -1.080  H31  A8U  66  
A8U  H32  H32  H  0  1  N  N  N  66.793  140.211  122.884   -9.874  -0.988  -2.236  H32  A8U  67  
#   #
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
A8U  CAR  CAQ  DOUB  Y  N   1  
A8U  CAR  CAL  SING  Y  N   2  
A8U  CAQ  CAP  SING  Y  N   3  
A8U  CAM  CAL  DOUB  Y  N   4  
A8U  CAM  CAN  SING  Y  N   5  
A8U  CAL  CAK  SING  Y  N   6  
A8U  CBB  CBC  DOUB  Y  N   7  
A8U  CBB  CBA  SING  Y  N   8  
A8U  CAT  CAA  SING  N  N   9  
A8U  CAP  CBA  SING  N  N  10  
A8U  CAP  NAO  DOUB  Y  N  11  
A8U  CAN  CAI  DOUB  Y  N  12  
A8U  CBC  CBD  SING  Y  N  13  
A8U  CBA  CBF  DOUB  Y  N  14  
A8U  CAK  NAO  SING  Y  N  15  
A8U  CAK  CAJ  DOUB  Y  N  16  
A8U  CAA  CAF  SING  N  N  17  
A8U  CAA  NAB  SING  N  N  18  
A8U  NBJ  CBG  SING  N  N  19  
A8U  CAI  CAJ  SING  Y  N  20  
A8U  CAI  CAG  SING  N  N  21  
A8U  CBD  CBG  SING  N  N  22  
A8U  CBD  CBE  DOUB  Y  N  23  
A8U  OAW  CAU  DOUB  N  N  24  
A8U  CBF  CBE  SING  Y  N  25  
A8U  CAF  NAE  SING  N  N  26  
A8U  CBG  CBH  SING  N  N  27  
A8U  CBG  CBI  SING  N  N  28  
A8U  CAY  CAZ  SING  N  N  29  
A8U  CAY  CAX  SING  N  N  30  
A8U  NAB  CAU  SING  N  N  31  
A8U  NAB  CAC  SING  N  N  32  
A8U  CAU  OAV  SING  N  N  33  
A8U  NAE  CAG  SING  N  N  34  
A8U  NAE  CAD  SING  N  N  35  
A8U  CAG  OAH  DOUB  N  N  36  
A8U  CAC  CAD  SING  N  N  37  
A8U  CBH  CBI  SING  N  N  38  
A8U  CAX  OAV  SING  N  N  39  
A8U  CAA  H1   SING  N  N  40  
A8U  CAC  H2   SING  N  N  41  
A8U  CAC  H3   SING  N  N  42  
A8U  CAD  H4   SING  N  N  43  
A8U  CAD  H5   SING  N  N  44  
A8U  CAF  H6   SING  N  N  45  
A8U  CAF  H7   SING  N  N  46  
A8U  CAJ  H8   SING  N  N  47  
A8U  CAM  H9   SING  N  N  48  
A8U  CAN  H10  SING  N  N  49  
A8U  CAQ  H11  SING  N  N  50  
A8U  CAR  H12  SING  N  N  51  
A8U  CAT  H13  SING  N  N  52  
A8U  CAT  H14  SING  N  N  53  
A8U  CAT  H15  SING  N  N  54  
A8U  CAX  H16  SING  N  N  55  
A8U  CAX  H17  SING  N  N  56  
A8U  CAY  H18  SING  N  N  57  
A8U  CAY  H19  SING  N  N  58  
A8U  CAZ  H20  SING  N  N  59  
A8U  CAZ  H21  SING  N  N  60  
A8U  CAZ  H22  SING  N  N  61  
A8U  CBB  H23  SING  N  N  62  
A8U  CBC  H24  SING  N  N  63  
A8U  CBE  H25  SING  N  N  64  
A8U  CBF  H26  SING  N  N  65  
A8U  CBH  H27  SING  N  N  66  
A8U  CBH  H28  SING  N  N  67  
A8U  CBI  H29  SING  N  N  68  
A8U  CBI  H30  SING  N  N  69  
A8U  NBJ  H31  SING  N  N  70  
A8U  NBJ  H32  SING  N  N  71  
#   #
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
A8U  InChI             InChI                 1.03   "InChI=1S/C28H32N4O3/c1-3-16-35-27(34)32-15-14-31(18-19(32)2)26(33)22-5-4-21-8-11-24(30-25(21)17-22)20-6-9-23(10-7-20)28(29)12-13-28/h4-11,17,19H,3,12-16,18,29H2,1-2H3/t19-/m1/s1"  
A8U  InChIKey          InChI                 1.03   LQPPQWZUQVJLGH-LJQANCHMSA-N  
A8U  SMILES_CANONICAL  CACTVS                3.385  "CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5"  
A8U  SMILES            CACTVS                3.385  "CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5"  
A8U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(CC5)N"  
A8U  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCOC(=O)N1CCN(CC1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(CC5)N"  
#
_pdbx_chem_comp_identifier.comp_id          A8U
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A8U  "Create component"  2018-10-20  RCSB  
A8U  "Initial release"   2019-08-14  RCSB  
##
