data_9P2
# 
_chem_comp.id                                    9P2 
_chem_comp.name                                  "1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H35 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-19 
_chem_comp.pdbx_modified_date                    2018-01-05 
_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                        573.681 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9P2 
_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        5O9H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9P2 C15 C1  C 0 1 Y N N 102.111 -11.354 29.647 1.819  4.313  -1.379 C15 9P2 1  
9P2 C16 C2  C 0 1 Y N N 102.308 -12.603 29.052 1.522  3.847  -2.650 C16 9P2 2  
9P2 C17 C3  C 0 1 Y N N 103.477 -13.254 29.206 0.581  2.833  -2.813 C17 9P2 3  
9P2 C18 C4  C 0 1 Y N N 104.570 -12.648 30.018 -0.052 2.296  -1.705 C18 9P2 4  
9P2 C20 C5  C 0 1 N N N 102.003 -14.652 28.081 1.641  3.120  -4.758 C20 9P2 5  
9P2 C01 C6  C 0 1 Y N N 102.449 -14.099 32.942 -2.674 -1.788 -0.162 C01 9P2 6  
9P2 N02 N1  N 0 1 Y N N 103.606 -14.892 32.779 -3.510 -0.859 0.242  N02 9P2 7  
9P2 C03 C7  C 0 1 Y N N 104.697 -14.142 33.026 -2.874 -0.035 1.095  C03 9P2 8  
9P2 C04 C8  C 0 1 Y N N 104.238 -12.834 33.376 -1.592 -0.470 1.226  C04 9P2 9  
9P2 N05 N2  N 0 1 Y N N 102.844 -12.857 33.290 -1.465 -1.576 0.434  N05 9P2 10 
9P2 C06 C9  C 0 1 N N N 102.017 -11.757 33.584 -0.255 -2.384 0.257  C06 9P2 11 
9P2 C07 C10 C 0 1 N N N 101.884 -11.731 35.112 0.612  -1.770 -0.843 C07 9P2 12 
9P2 C08 C11 C 0 1 N N N 100.798 -10.764 35.661 1.875  -2.614 -1.028 C08 9P2 13 
9P2 C09 C12 C 0 1 N N N 100.709 -10.876 37.220 2.742  -2.000 -2.128 C09 9P2 14 
9P2 C10 C13 C 0 1 N N N 105.126 -11.573 33.743 -0.517 0.150  2.082  C10 9P2 15 
9P2 N11 N3  N 0 1 N N N 104.836 -10.501 32.810 0.323  1.026  1.254  N11 9P2 16 
9P2 C12 C14 C 0 1 N N N 105.454 -10.742 31.467 -0.442 2.180  0.764  C12 9P2 17 
9P2 C13 C15 C 0 1 Y N N 104.374 -11.397 30.608 0.249  2.766  -0.440 C13 9P2 18 
9P2 C14 C16 C 0 1 Y N N 103.189 -10.750 30.453 1.183  3.772  -0.278 C14 9P2 19 
9P2 O19 O1  O 0 1 N N N 103.400 -14.503 28.487 0.468  2.554  -4.145 O19 9P2 20 
9P2 O21 O2  O 0 1 N N N 101.413 -13.376 28.233 1.998  4.203  -3.879 O21 9P2 21 
9P2 C22 C17 C 0 1 N N N 105.152 -9.203  33.363 1.517  1.460  1.992  C22 9P2 22 
9P2 C23 C18 C 0 1 Y N N 103.802 -8.524  33.793 2.503  0.323  2.066  C23 9P2 23 
9P2 C24 C19 C 0 1 Y N N 103.611 -8.084  35.074 3.470  0.184  1.089  C24 9P2 24 
9P2 C25 C20 C 0 1 Y N N 102.304 -7.448  35.451 4.378  -0.861 1.156  C25 9P2 25 
9P2 O26 O3  O 0 1 N N N 101.849 -6.930  36.623 5.410  -1.217 0.336  O26 9P2 26 
9P2 C27 C21 C 0 1 N N N 100.668 -6.225  36.311 5.717  -2.582 0.676  C27 9P2 27 
9P2 O28 O4  O 0 1 N N N 100.223 -6.708  35.106 5.304  -2.694 2.051  O28 9P2 28 
9P2 C29 C22 C 0 1 Y N N 101.298 -7.310  34.513 4.313  -1.769 2.210  C29 9P2 29 
9P2 C30 C23 C 0 1 Y N N 101.498 -7.776  33.171 3.340  -1.623 3.186  C30 9P2 30 
9P2 C31 C24 C 0 1 Y N N 102.746 -8.382  32.815 2.441  -0.575 3.116  C31 9P2 31 
9P2 C32 C25 C 0 1 Y N N 105.985 -14.593 32.977 -3.469 1.143  1.773  C32 9P2 32 
9P2 C33 C26 C 0 1 Y N N 106.464 -15.248 31.845 -4.293 2.016  1.066  C33 9P2 33 
9P2 C34 C27 C 0 1 Y N N 107.801 -15.726 31.822 -4.843 3.110  1.702  C34 9P2 34 
9P2 C35 C28 C 0 1 Y N N 108.637 -15.554 32.932 -4.577 3.342  3.039  C35 9P2 35 
9P2 C36 C29 C 0 1 Y N N 108.147 -14.896 34.092 -3.759 2.479  3.747  C36 9P2 36 
9P2 C37 C30 C 0 1 Y N N 106.834 -14.429 34.115 -3.209 1.378  3.122  C37 9P2 37 
9P2 C38 C31 C 0 1 Y N N 101.076 -14.591 32.744 -2.993 -2.886 -1.100 C38 9P2 38 
9P2 C39 C32 C 0 1 Y N N 100.160 -13.894 31.936 -4.319 -3.268 -1.308 C39 9P2 39 
9P2 C40 C33 C 0 1 Y N N 98.869  -14.366 31.751 -4.610 -4.292 -2.185 C40 9P2 40 
9P2 C41 C34 C 0 1 Y N N 98.479  -15.533 32.347 -3.590 -4.941 -2.859 C41 9P2 41 
9P2 C42 C35 C 0 1 Y N N 99.398  -16.242 33.149 -2.273 -4.567 -2.657 C42 9P2 42 
9P2 C43 C36 C 0 1 Y N N 100.691 -15.758 33.331 -1.969 -3.540 -1.787 C43 9P2 43 
9P2 H1  H1  H 0 1 N N N 101.174 -10.833 29.517 2.551  5.096  -1.249 H1  9P2 44 
9P2 H2  H2  H 0 1 N N N 105.505 -13.171 30.149 -0.782 1.510  -1.829 H2  9P2 45 
9P2 H3  H3  H 0 1 N N N 101.495 -15.387 28.723 2.444  2.383  -4.802 H3  9P2 46 
9P2 H4  H4  H 0 1 N N N 101.943 -14.978 27.032 1.410  3.496  -5.754 H4  9P2 47 
9P2 H5  H5  H 0 1 N N N 102.477 -10.825 33.224 0.306  -2.407 1.192  H5  9P2 48 
9P2 H6  H6  H 0 1 N N N 101.030 -11.884 33.116 -0.535 -3.399 -0.024 H6  9P2 49 
9P2 H7  H7  H 0 1 N N N 101.638 -12.748 35.450 0.051  -1.747 -1.778 H7  9P2 50 
9P2 H8  H8  H 0 1 N N N 102.854 -11.429 35.534 0.891  -0.754 -0.562 H8  9P2 51 
9P2 H9  H9  H 0 1 N N N 101.059 -9.731  35.386 2.436  -2.637 -0.093 H9  9P2 52 
9P2 H10 H10 H 0 1 N N N 99.824  -11.026 35.222 1.596  -3.629 -1.309 H10 9P2 53 
9P2 H11 H11 H 0 1 N N N 99.937  -10.187 37.594 2.181  -1.977 -3.062 H11 9P2 54 
9P2 H12 H12 H 0 1 N N N 100.446 -11.907 37.499 3.022  -0.984 -1.847 H12 9P2 55 
9P2 H13 H13 H 0 1 N N N 101.681 -10.613 37.662 3.642  -2.601 -2.259 H13 9P2 56 
9P2 H14 H14 H 0 1 N N N 106.191 -11.841 33.677 -0.979 0.735  2.877  H14 9P2 57 
9P2 H15 H15 H 0 1 N N N 104.893 -11.244 34.766 0.098  -0.637 2.519  H15 9P2 58 
9P2 H17 H17 H 0 1 N N N 106.322 -11.411 31.562 -1.446 1.859  0.486  H17 9P2 59 
9P2 H18 H18 H 0 1 N N N 105.772 -9.790  31.018 -0.506 2.933  1.549  H18 9P2 60 
9P2 H19 H19 H 0 1 N N N 103.036 -9.789  30.922 1.419  4.134  0.712  H19 9P2 61 
9P2 H20 H20 H 0 1 N N N 105.808 -9.319  34.238 1.974  2.305  1.477  H20 9P2 62 
9P2 H21 H21 H 0 1 N N N 105.657 -8.586  32.605 1.231  1.761  3.000  H21 9P2 63 
9P2 H22 H22 H 0 1 N N N 104.395 -8.193  35.809 3.518  0.889  0.273  H22 9P2 64 
9P2 H23 H23 H 0 1 N N N 100.880 -5.148  36.232 5.149  -3.270 0.048  H23 9P2 65 
9P2 H24 H24 H 0 1 N N N 99.910  -6.394  37.090 6.786  -2.770 0.578  H24 9P2 66 
9P2 H25 H25 H 0 1 N N N 100.714 -7.671  32.435 3.287  -2.326 4.004  H25 9P2 67 
9P2 H26 H26 H 0 1 N N N 102.900 -8.736  31.806 1.684  -0.463 3.877  H26 9P2 68 
9P2 H27 H27 H 0 1 N N N 105.822 -15.392 30.989 -4.501 1.837  0.021  H27 9P2 69 
9P2 H28 H28 H 0 1 N N N 108.176 -16.226 30.941 -5.482 3.787  1.154  H28 9P2 70 
9P2 H29 H29 H 0 1 N N N 109.652 -15.921 32.906 -5.009 4.200  3.533  H29 9P2 71 
9P2 H30 H30 H 0 1 N N N 108.788 -14.759 34.950 -3.555 2.665  4.791  H30 9P2 72 
9P2 H31 H31 H 0 1 N N N 106.455 -13.939 35.000 -2.575 0.703  3.677  H31 9P2 73 
9P2 H32 H32 H 0 1 N N N 100.466 -12.978 31.453 -5.116 -2.763 -0.782 H32 9P2 74 
9P2 H33 H33 H 0 1 N N N 98.173  -13.813 31.137 -5.635 -4.589 -2.346 H33 9P2 75 
9P2 H34 H34 H 0 1 N N N 97.476  -15.909 32.205 -3.822 -5.742 -3.544 H34 9P2 76 
9P2 H35 H35 H 0 1 N N N 99.097  -17.164 33.624 -1.481 -5.077 -3.186 H35 9P2 77 
9P2 H36 H36 H 0 1 N N N 101.391 -16.310 33.940 -0.942 -3.246 -1.634 H36 9P2 78 
# 
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 
9P2 C20 O21 SING N N 1  
9P2 C20 O19 SING N N 2  
9P2 O21 C16 SING N N 3  
9P2 O19 C17 SING N N 4  
9P2 C16 C17 DOUB Y N 5  
9P2 C16 C15 SING Y N 6  
9P2 C17 C18 SING Y N 7  
9P2 C15 C14 DOUB Y N 8  
9P2 C18 C13 DOUB Y N 9  
9P2 C14 C13 SING Y N 10 
9P2 C13 C12 SING N N 11 
9P2 C12 N11 SING N N 12 
9P2 C40 C39 DOUB Y N 13 
9P2 C40 C41 SING Y N 14 
9P2 C34 C33 DOUB Y N 15 
9P2 C34 C35 SING Y N 16 
9P2 C33 C32 SING Y N 17 
9P2 C39 C38 SING Y N 18 
9P2 C41 C42 DOUB Y N 19 
9P2 C38 C01 SING N N 20 
9P2 C38 C43 DOUB Y N 21 
9P2 N02 C01 DOUB Y N 22 
9P2 N02 C03 SING Y N 23 
9P2 N11 C22 SING N N 24 
9P2 N11 C10 SING N N 25 
9P2 C31 C30 DOUB Y N 26 
9P2 C31 C23 SING Y N 27 
9P2 C35 C36 DOUB Y N 28 
9P2 C01 N05 SING Y N 29 
9P2 C32 C03 SING N N 30 
9P2 C32 C37 DOUB Y N 31 
9P2 C03 C04 DOUB Y N 32 
9P2 C42 C43 SING Y N 33 
9P2 C30 C29 SING Y N 34 
9P2 N05 C04 SING Y N 35 
9P2 N05 C06 SING N N 36 
9P2 C22 C23 SING N N 37 
9P2 C04 C10 SING N N 38 
9P2 C06 C07 SING N N 39 
9P2 C23 C24 DOUB Y N 40 
9P2 C36 C37 SING Y N 41 
9P2 C29 O28 SING N N 42 
9P2 C29 C25 DOUB Y N 43 
9P2 C24 C25 SING Y N 44 
9P2 O28 C27 SING N N 45 
9P2 C07 C08 SING N N 46 
9P2 C25 O26 SING N N 47 
9P2 C08 C09 SING N N 48 
9P2 C27 O26 SING N N 49 
9P2 C15 H1  SING N N 50 
9P2 C18 H2  SING N N 51 
9P2 C20 H3  SING N N 52 
9P2 C20 H4  SING N N 53 
9P2 C06 H5  SING N N 54 
9P2 C06 H6  SING N N 55 
9P2 C07 H7  SING N N 56 
9P2 C07 H8  SING N N 57 
9P2 C08 H9  SING N N 58 
9P2 C08 H10 SING N N 59 
9P2 C09 H11 SING N N 60 
9P2 C09 H12 SING N N 61 
9P2 C09 H13 SING N N 62 
9P2 C10 H14 SING N N 63 
9P2 C10 H15 SING N N 64 
9P2 C12 H17 SING N N 65 
9P2 C12 H18 SING N N 66 
9P2 C14 H19 SING N N 67 
9P2 C22 H20 SING N N 68 
9P2 C22 H21 SING N N 69 
9P2 C24 H22 SING N N 70 
9P2 C27 H23 SING N N 71 
9P2 C27 H24 SING N N 72 
9P2 C30 H25 SING N N 73 
9P2 C31 H26 SING N N 74 
9P2 C33 H27 SING N N 75 
9P2 C34 H28 SING N N 76 
9P2 C35 H29 SING N N 77 
9P2 C36 H30 SING N N 78 
9P2 C37 H31 SING N N 79 
9P2 C39 H32 SING N N 80 
9P2 C40 H33 SING N N 81 
9P2 C41 H34 SING N N 82 
9P2 C42 H35 SING N N 83 
9P2 C43 H36 SING N N 84 
# 
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 
9P2 InChI            InChI                1.03  "InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3" 
9P2 InChIKey         InChI                1.03  ITACCRHKSPSKKL-UHFFFAOYSA-N                                                                                                                                                                         
9P2 SMILES_CANONICAL CACTVS               3.385 "CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7"                                                                                                                                   
9P2 SMILES           CACTVS               3.385 "CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7"                                                                                                                                   
9P2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc5c(c4)OCO5)Cc6ccc7c(c6)OCO7"                                                                                                                               
9P2 SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc5c(c4)OCO5)Cc6ccc7c(c6)OCO7"                                                                                                                               
# 
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 
9P2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9P2 "Create component" 2017-06-19 EBI  
9P2 "Initial release"  2018-01-10 RCSB 
# 
