data_0EI
#

_chem_comp.id                                   0EI
_chem_comp.name                                 "4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C36 H37 F N8 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-05
_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                       648.795
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0EI
_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       7ORE
_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
0EI  N1   N1   N  0  1  N  N  N  -1.893  29.713  29.444    3.725  -3.904   0.972  N1   0EI   1  
0EI  C2   C1   C  0  1  Y  N  N  -3.189  28.519  26.182    6.647  -3.111  -1.074  C2   0EI   2  
0EI  N3   N2   N  0  1  N  N  N   4.158  29.641  32.343   -1.930  -0.763  -0.491  N3   0EI   3  
0EI  C4   C2   C  0  1  Y  N  N  -2.008  28.893  28.249    4.735  -3.231   0.363  C4   0EI   4  
0EI  N4   N3   N  0  1  Y  N  N   5.149  22.548  32.447   -8.228   1.496  -0.472  N4   0EI   5  
0EI  C5   C3   C  0  1  Y  N  N   0.509  30.041  30.322    1.550  -2.813   0.662  C5   0EI   6  
0EI  C6   C4   C  0  1  Y  N  N   1.006  31.073  31.120    0.330  -3.500   0.415  C6   0EI   7  
0EI  F    F1   F  0  1  N  N  N   9.361  23.392  37.202   -3.114   4.959   1.509  F    0EI   8  
0EI  C23  C5   C  0  1  Y  N  N   8.434  23.423  36.206   -4.041   4.057   1.118  C23  0EI   9  
0EI  C22  C6   C  0  1  Y  N  N   7.379  24.285  36.321   -4.076   2.803   1.706  C22  0EI  10  
0EI  C21  C7   C  0  1  Y  N  N   6.470  24.354  35.280   -5.020   1.879   1.310  C21  0EI  11  
0EI  C24  C8   C  0  1  Y  N  N   8.614  22.611  35.122   -4.959   4.392   0.135  C24  0EI  12  
0EI  C25  C9   C  0  1  Y  N  N   7.699  22.685  34.087   -5.910   3.477  -0.264  C25  0EI  13  
0EI  C20  C10  C  0  1  Y  N  N   6.626  23.566  34.145   -5.942   2.209   0.317  C20  0EI  14  
0EI  C19  C11  C  0  1  Y  N  N   5.696  23.690  33.004   -6.962   1.222  -0.108  C19  0EI  15  
0EI  C26  C12  C  0  1  Y  N  N   4.406  22.960  31.453   -8.848   0.382  -0.785  C26  0EI  16  
0EI  S    S1   S  0  1  N  N  N   3.504  21.946  30.351  -10.523   0.261  -1.319  S    0EI  17  
0EI  C27  C13  C  0  1  N  N  N   1.878  22.018  31.108  -10.993   2.008  -1.275  C27  0EI  18  
0EI  N5   N4   N  0  1  Y  N  N   4.425  24.330  31.318   -7.992  -0.665  -0.633  N5   0EI  19  
0EI  C28  C14  C  0  1  N  N  N   3.401  25.097  30.602   -8.292  -2.078  -0.879  C28  0EI  20  
0EI  C18  C15  C  0  1  Y  N  N   5.263  24.811  32.320   -6.784  -0.145  -0.201  C18  0EI  21  
0EI  C17  C16  C  0  1  Y  N  N   5.606  26.244  32.480   -5.554  -0.899   0.100  C17  0EI  22  
0EI  C16  C17  C  0  1  Y  N  N   4.652  27.233  32.244   -4.308  -0.452  -0.354  C16  0EI  23  
0EI  C29  C18  C  0  1  Y  N  N   6.860  26.616  32.934   -5.599  -2.083   0.854  C29  0EI  24  
0EI  C30  C19  C  0  1  Y  N  N   7.114  27.949  33.161   -4.428  -2.757   1.114  C30  0EI  25  
0EI  N6   N5   N  0  1  Y  N  N   6.216  28.925  32.971   -3.270  -2.308   0.665  N6   0EI  26  
0EI  C15  C20  C  0  1  Y  N  N   5.007  28.568  32.520   -3.176  -1.194  -0.047  C15  0EI  27  
0EI  C8   C21  C  0  1  Y  N  N   2.942  29.756  31.643   -0.779  -1.453  -0.112  C8   0EI  28  
0EI  C7   C22  C  0  1  Y  N  N   2.217  30.930  31.769   -0.804  -2.837   0.038  C7   0EI  29  
0EI  C9   C23  C  0  1  Y  N  N   2.498  28.767  30.772    0.404  -0.770   0.119  C9   0EI  30  
0EI  C10  C24  C  0  1  Y  N  N   1.303  28.917  30.066    1.563  -1.435   0.495  C10  0EI  31  
0EI  N2   N6   N  0  1  N  N  N  -0.937  30.159  30.180    2.545  -3.600   1.051  N2   0EI  32  
0EI  C11  C25  C  0  1  N  N  N   1.022  27.945  28.945    2.774  -0.550   0.670  C11  0EI  33  
0EI  C12  C26  C  0  1  N  N  N  -0.315  27.188  29.090    3.831  -1.219   1.544  C12  0EI  34  
0EI  C13  C27  C  0  1  Y  N  N  -1.316  27.690  28.079    4.843  -1.866   0.627  C13  0EI  35  
0EI  C3   C28  C  0  1  Y  N  N  -2.946  29.297  27.297    5.640  -3.855  -0.495  C3   0EI  36  
0EI  C14  C29  C  0  1  Y  N  N  -1.561  26.926  26.939    5.850  -1.128   0.053  C14  0EI  37  
0EI  C1   C30  C  0  1  Y  N  N  -2.483  27.343  25.983    6.756  -1.751  -0.802  C1   0EI  38  
0EI  N    N7   N  0  1  N  N  N  -2.674  26.619  24.778    7.780  -1.006  -1.390  N    0EI  39  
0EI  C    C31  C  0  1  N  N  N  -2.068  25.472  24.391    8.361  -0.001  -0.705  C    0EI  40  
0EI  O    O1   O  0  1  N  N  N  -1.185  24.915  25.035    7.944   0.306   0.391  O    0EI  41  
0EI  C31  C32  C  0  1  N  N  N  -2.567  24.913  23.079    9.530   0.741  -1.302  C31  0EI  42  
0EI  C32  C33  C  0  1  N  N  N  -1.456  24.335  22.196    9.997   1.824  -0.327  C32  0EI  43  
0EI  C33  C34  C  0  1  N  N  N  -1.983  23.244  21.271   11.184   2.577  -0.933  C33  0EI  44  
0EI  N7   N8   N  0  1  N  N  N  -2.589  22.105  21.978   11.633   3.617   0.002  N7   0EI  45  
0EI  C35  C35  C  0  1  N  N  N  -2.468  20.883  21.190   12.908   4.201  -0.433  C35  0EI  46  
0EI  C34  C36  C  0  1  N  N  N  -3.993  22.365  22.280   10.607   4.655   0.167  C34  0EI  47  
0EI  H1   H1   H  0  1  N  N  N  -3.932  28.828  25.462    7.352  -3.585  -1.741  H1   0EI  48  
0EI  H2   H2   H  0  1  N  N  N   4.459  30.484  32.790   -1.862   0.017  -1.063  H2   0EI  49  
0EI  H3   H3   H  0  1  N  N  N   0.441  31.987  31.230    0.299  -4.573   0.529  H3   0EI  50  
0EI  H4   H4   H  0  1  N  N  N   7.258  24.897  37.203   -3.361   2.549   2.475  H4   0EI  51  
0EI  H5   H5   H  0  1  N  N  N   5.629  25.028  35.350   -5.045   0.901   1.769  H5   0EI  52  
0EI  H6   H6   H  0  1  N  N  N   9.450  21.928  35.074   -4.928   5.371  -0.320  H6   0EI  53  
0EI  H7   H7   H  0  1  N  N  N   7.820  22.049  33.222   -6.622   3.737  -1.034  H7   0EI  54  
0EI  H8   H8   H  0  1  N  N  N   1.172  21.414  30.519  -12.033   2.112  -1.586  H8   0EI  55  
0EI  H9   H9   H  0  1  N  N  N   1.933  21.622  32.133  -10.878   2.390  -0.260  H9   0EI  56  
0EI  H10  H10  H  0  1  N  N  N   1.533  23.062  31.136  -10.353   2.574  -1.951  H10  0EI  57  
0EI  H11  H11  H  0  1  N  N  N   3.650  26.168  30.641   -8.064  -2.322  -1.916  H11  0EI  58  
0EI  H12  H12  H  0  1  N  N  N   3.363  24.768  29.553   -7.687  -2.699  -0.218  H12  0EI  59  
0EI  H13  H13  H  0  1  N  N  N   2.422  24.931  31.074   -9.349  -2.264  -0.686  H13  0EI  60  
0EI  H14  H14  H  0  1  N  N  N   3.673  26.984  31.862   -4.228   0.456  -0.934  H14  0EI  61  
0EI  H15  H15  H  0  1  N  N  N   7.625  25.873  33.107   -6.541  -2.458   1.226  H15  0EI  62  
0EI  H16  H16  H  0  1  N  N  N   8.097  28.225  33.514   -4.457  -3.668   1.694  H16  0EI  63  
0EI  H17  H17  H  0  1  N  N  N   2.600  31.736  32.377   -1.716  -3.385  -0.144  H17  0EI  64  
0EI  H18  H18  H  0  1  N  N  N   3.086  27.871  30.640    0.425   0.304   0.003  H18  0EI  65  
0EI  H19  H19  H  0  1  N  N  N   1.836  27.206  28.916    3.204  -0.335  -0.308  H19  0EI  66  
0EI  H20  H20  H  0  1  N  N  N   1.001  28.505  27.999    2.467   0.387   1.137  H20  0EI  67  
0EI  H21  H21  H  0  1  N  N  N  -0.713  27.346  30.103    4.322  -0.473   2.168  H21  0EI  68  
0EI  H22  H22  H  0  1  N  N  N  -0.143  26.114  28.927    3.364  -1.977   2.173  H22  0EI  69  
0EI  H23  H23  H  0  1  N  N  N  -3.485  30.223  27.433    5.554  -4.911  -0.704  H23  0EI  70  
0EI  H24  H24  H  0  1  N  N  N  -1.028  25.998  26.795    5.938  -0.072   0.262  H24  0EI  71  
0EI  H25  H25  H  0  1  N  N  N  -3.338  27.003  24.136    8.074  -1.211  -2.292  H25  0EI  72  
0EI  H26  H26  H  0  1  N  N  N  -3.067  25.721  22.525   10.346   0.043  -1.489  H26  0EI  73  
0EI  H27  H27  H  0  1  N  N  N  -3.291  24.114  23.295    9.225   1.204  -2.241  H27  0EI  74  
0EI  H28  H28  H  0  1  N  N  N  -0.673  23.909  22.841    9.181   2.522  -0.141  H28  0EI  75  
0EI  H29  H29  H  0  1  N  N  N  -1.028  25.144  21.586   10.302   1.361   0.611  H29  0EI  76  
0EI  H30  H30  H  0  1  N  N  N  -1.145  22.869  20.665   12.000   1.879  -1.120  H30  0EI  77  
0EI  H31  H31  H  0  1  N  N  N  -2.744  23.687  20.611   10.879   3.040  -1.872  H31  0EI  78  
0EI  H33  H33  H  0  1  N  N  N  -2.927  20.046  21.737   12.785   4.648  -1.419  H33  0EI  79  
0EI  H34  H34  H  0  1  N  N  N  -2.981  21.016  20.226   13.218   4.968   0.277  H34  0EI  80  
0EI  H35  H35  H  0  1  N  N  N  -1.405  20.665  21.012   13.668   3.421  -0.479  H35  0EI  81  
0EI  H36  H36  H  0  1  N  N  N  -4.076  23.287  22.874    9.694   4.205   0.557  H36  0EI  82  
0EI  H37  H37  H  0  1  N  N  N  -4.554  22.482  21.341   10.965   5.412   0.865  H37  0EI  83  
0EI  H38  H38  H  0  1  N  N  N  -4.407  21.522  22.852   10.401   5.118  -0.798  H38  0EI  84  
#   #
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
0EI  C35  N7   SING  N  N   1  
0EI  C33  N7   SING  N  N   2  
0EI  C33  C32  SING  N  N   3  
0EI  N7   C34  SING  N  N   4  
0EI  C32  C31  SING  N  N   5  
0EI  C31  C    SING  N  N   6  
0EI  C    N    SING  N  N   7  
0EI  C    O    DOUB  N  N   8  
0EI  N    C1   SING  N  N   9  
0EI  C1   C2   DOUB  Y  N  10  
0EI  C1   C14  SING  Y  N  11  
0EI  C2   C3   SING  Y  N  12  
0EI  C14  C13  DOUB  Y  N  13  
0EI  C3   C4   DOUB  Y  N  14  
0EI  C13  C4   SING  Y  N  15  
0EI  C13  C12  SING  N  N  16  
0EI  C4   N1   SING  N  N  17  
0EI  C11  C12  SING  N  N  18  
0EI  C11  C10  SING  N  N  19  
0EI  N1   N2   DOUB  N  N  20  
0EI  C10  C5   DOUB  Y  N  21  
0EI  C10  C9   SING  Y  N  22  
0EI  N2   C5   SING  N  N  23  
0EI  C5   C6   SING  Y  N  24  
0EI  S    C27  SING  N  N  25  
0EI  S    C26  SING  N  N  26  
0EI  C28  N5   SING  N  N  27  
0EI  C9   C8   DOUB  Y  N  28  
0EI  C6   C7   DOUB  Y  N  29  
0EI  N5   C26  SING  Y  N  30  
0EI  N5   C18  SING  Y  N  31  
0EI  C26  N4   DOUB  Y  N  32  
0EI  C8   C7   SING  Y  N  33  
0EI  C8   N3   SING  N  N  34  
0EI  C16  C17  DOUB  Y  N  35  
0EI  C16  C15  SING  Y  N  36  
0EI  C18  C17  SING  N  N  37  
0EI  C18  C19  DOUB  Y  N  38  
0EI  N3   C15  SING  N  N  39  
0EI  N4   C19  SING  Y  N  40  
0EI  C17  C29  SING  Y  N  41  
0EI  C15  N6   DOUB  Y  N  42  
0EI  C29  C30  DOUB  Y  N  43  
0EI  N6   C30  SING  Y  N  44  
0EI  C19  C20  SING  N  N  45  
0EI  C25  C20  DOUB  Y  N  46  
0EI  C25  C24  SING  Y  N  47  
0EI  C20  C21  SING  Y  N  48  
0EI  C24  C23  DOUB  Y  N  49  
0EI  C21  C22  DOUB  Y  N  50  
0EI  C23  C22  SING  Y  N  51  
0EI  C23  F    SING  N  N  52  
0EI  C2   H1   SING  N  N  53  
0EI  N3   H2   SING  N  N  54  
0EI  C6   H3   SING  N  N  55  
0EI  C22  H4   SING  N  N  56  
0EI  C21  H5   SING  N  N  57  
0EI  C24  H6   SING  N  N  58  
0EI  C25  H7   SING  N  N  59  
0EI  C27  H8   SING  N  N  60  
0EI  C27  H9   SING  N  N  61  
0EI  C27  H10  SING  N  N  62  
0EI  C28  H11  SING  N  N  63  
0EI  C28  H12  SING  N  N  64  
0EI  C28  H13  SING  N  N  65  
0EI  C16  H14  SING  N  N  66  
0EI  C29  H15  SING  N  N  67  
0EI  C30  H16  SING  N  N  68  
0EI  C7   H17  SING  N  N  69  
0EI  C9   H18  SING  N  N  70  
0EI  C11  H19  SING  N  N  71  
0EI  C11  H20  SING  N  N  72  
0EI  C12  H21  SING  N  N  73  
0EI  C12  H22  SING  N  N  74  
0EI  C3   H23  SING  N  N  75  
0EI  C14  H24  SING  N  N  76  
0EI  N    H25  SING  N  N  77  
0EI  C31  H26  SING  N  N  78  
0EI  C31  H27  SING  N  N  79  
0EI  C32  H28  SING  N  N  80  
0EI  C32  H29  SING  N  N  81  
0EI  C33  H30  SING  N  N  82  
0EI  C33  H31  SING  N  N  83  
0EI  C35  H33  SING  N  N  84  
0EI  C35  H34  SING  N  N  85  
0EI  C35  H35  SING  N  N  86  
0EI  C34  H36  SING  N  N  87  
0EI  C34  H37  SING  N  N  88  
0EI  C34  H38  SING  N  N  89  
#   #
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
0EI  InChI             InChI                 1.03   "InChI=1S/C36H37FN8OS/c1-44(2)19-5-6-33(46)40-29-14-16-31-25(21-29)8-7-24-20-28(13-15-30(24)42-43-31)39-32-22-26(17-18-38-32)35-34(41-36(47-4)45(35)3)23-9-11-27(37)12-10-23/h9-18,20-22H,5-8,19H2,1-4H3,(H,38,39)(H,40,46)/b43-42-"  
0EI  InChIKey          InChI                 1.03   RSENMMKQMACIQF-RPYQSRGHSA-N  
0EI  SMILES_CANONICAL  CACTVS                3.385  "CSc1nc(c2ccc(F)cc2)c(n1C)c3ccnc(Nc4ccc5N=Nc6ccc(NC(=O)CCCN(C)C)cc6CCc5c4)c3"  
0EI  SMILES            CACTVS                3.385  "CSc1nc(c2ccc(F)cc2)c(n1C)c3ccnc(Nc4ccc5N=Nc6ccc(NC(=O)CCCN(C)C)cc6CCc5c4)c3"  
0EI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1c(c(nc1SC)c2ccc(cc2)F)c3ccnc(c3)Nc4ccc/5c(c4)CCc6cc(ccc6/N=N5)NC(=O)CCCN(C)C"  
0EI  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1c(c(nc1SC)c2ccc(cc2)F)c3ccnc(c3)Nc4ccc5c(c4)CCc6cc(ccc6N=N5)NC(=O)CCCN(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          0EI
_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       "4-(dimethylamino)-~{N}-[(5~{Z})-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0EI  "Create component"  2021-06-05  PDBE  
0EI  "Initial release"   2021-07-21  RCSB  
##
