data_HK0
# 
_chem_comp.id                                    HK0 
_chem_comp.name                                  "3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-02 
_chem_comp.pdbx_modified_date                    2012-09-28 
_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                        490.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HK0 
_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        4GH2 
_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 
HK0 O6  O6  O 0  1 N N N 16.507 -1.725  8.858  -3.073 -4.778 0.776  O6  HK0 1  
HK0 C22 C22 C 0  1 N N N 17.213 -2.677  9.182  -3.046 -3.608 0.445  C22 HK0 2  
HK0 C10 C10 C 0  1 Y N N 16.573 -3.898  9.760  -1.728 -2.973 0.352  C10 HK0 3  
HK0 C11 C11 C 0  1 Y N N 15.195 -3.982  9.581  -0.643 -3.694 -0.160 C11 HK0 4  
HK0 C12 C12 C 0  1 Y N N 14.436 -4.876  10.305 0.607  -3.124 -0.206 C12 HK0 5  
HK0 C13 C13 C 0  1 Y N N 15.020 -5.745  11.220 0.805  -1.823 0.261  C13 HK0 6  
HK0 C15 C15 C 0  1 Y N N 14.194 -6.738  11.955 2.161  -1.223 0.231  C15 HK0 7  
HK0 C21 C21 C 0  1 Y N N 14.718 -7.957  12.386 2.362  0.074  0.703  C21 HK0 8  
HK0 C20 C20 C 0  1 Y N N 13.976 -8.828  13.162 3.625  0.630  0.674  C20 HK0 9  
HK0 C19 C19 C 0  1 Y N N 12.686 -8.459  13.530 4.693  -0.095 0.179  C19 HK0 10 
HK0 N3  N3  N 1  1 N N N 11.959 -9.381  14.313 6.045  0.507  0.152  N3  HK0 11 
HK0 O5  O5  O 0  1 N N N 10.831 -9.604  14.252 6.987  -0.131 -0.284 O5  HK0 12 
HK0 O4  O4  O -1 1 N N N 12.584 -10.141 15.196 6.215  1.640  0.565  O4  HK0 13 
HK0 C17 C17 C 0  1 Y N N 12.131 -7.228  13.143 4.501  -1.387 -0.292 C17 HK0 14 
HK0 O3  O3  O 0  1 N N N 10.863 -6.937  13.578 5.554  -2.096 -0.778 O3  HK0 15 
HK0 C18 C18 C 0  1 N N N 10.254 -5.726  13.136 5.284  -3.419 -1.247 C18 HK0 16 
HK0 C16 C16 C 0  1 Y N N 12.904 -6.390  12.363 3.238  -1.955 -0.263 C16 HK0 17 
HK0 C14 C14 C 0  1 Y N N 16.414 -5.730  11.328 -0.270 -1.089 0.755  C14 HK0 18 
HK0 C9  C9  C 0  1 Y N N 17.201 -4.823  10.621 -1.537 -1.650 0.781  C9  HK0 19 
HK0 N2  N2  N 0  1 N N N 18.596 -4.941  10.813 -2.623 -0.891 1.199  N2  HK0 20 
HK0 N4  N4  N 0  1 N N N 18.555 -2.586  9.107  -4.209 -3.026 0.197  N4  HK0 21 
HK0 C23 C23 C 0  1 Y N N 19.575 -3.558  9.046  -4.420 -1.713 -0.222 C23 HK0 22 
HK0 C8  C8  C 0  1 Y N N 19.650 -4.670  9.893  -3.677 -0.660 0.301  C8  HK0 23 
HK0 C24 C24 C 0  1 Y N N 20.619 -3.364  8.135  -5.402 -1.457 -1.174 C24 HK0 24 
HK0 C25 C25 C 0  1 Y N N 21.690 -4.245  8.080  -5.662 -0.161 -1.578 C25 HK0 25 
HK0 C26 C26 C 0  1 Y N N 21.754 -5.343  8.922  -4.949 0.892  -1.035 C26 HK0 26 
HK0 C7  C7  C 0  1 Y N N 20.737 -5.561  9.844  -3.953 0.648  -0.092 C7  HK0 27 
HK0 O2  O2  O 0  1 N N N 20.635 -6.645  10.687 -3.254 1.685  0.442  O2  HK0 28 
HK0 C6  C6  C 0  1 N N N 21.819 -7.235  11.255 -3.595 2.998  -0.010 C6  HK0 29 
HK0 C5  C5  C 0  1 N N N 21.708 -8.741  11.114 -2.709 4.026  0.697  C5  HK0 30 
HK0 N1  N1  N 0  1 N N N 21.704 -9.472  12.396 -1.311 3.827  0.294  N1  HK0 31 
HK0 C2  C2  C 0  1 N N N 21.147 -10.829 12.271 -1.123 4.135  -1.131 C2  HK0 32 
HK0 C1  C1  C 0  1 N N N 22.117 -11.733 11.554 0.331  3.857  -1.521 C1  HK0 33 
HK0 C3  C3  C 0  1 N N N 23.028 -9.531  13.045 -0.404 4.633  1.125  C3  HK0 34 
HK0 C4  C4  C 0  1 N N N 23.938 -10.502 12.325 1.043  4.350  0.712  C4  HK0 35 
HK0 O1  O1  O 0  1 N N N 23.363 -11.804 12.237 1.199  4.625  -0.682 O1  HK0 36 
HK0 H21 H21 H 0  1 N N N 14.713 -3.336  8.863  -0.788 -4.702 -0.520 H21 HK0 37 
HK0 H22 H22 H 0  1 N N N 13.366 -4.902  10.159 1.440  -3.684 -0.606 H22 HK0 38 
HK0 H32 H32 H 0  1 N N N 15.726 -8.226  12.107 1.530  0.643  1.090  H32 HK0 39 
HK0 H31 H31 H 0  1 N N N 14.389 -9.775  13.476 3.780  1.634  1.039  H31 HK0 40 
HK0 H29 H29 H 0  1 N N N 9.247  -5.642  13.571 4.879  -4.018 -0.431 H29 HK0 41 
HK0 H30 H30 H 0  1 N N N 10.865 -4.870  13.458 4.560  -3.376 -2.060 H30 HK0 42 
HK0 H28 H28 H 0  1 N N N 10.180 -5.732  12.038 6.208  -3.872 -1.606 H28 HK0 43 
HK0 H27 H27 H 0  1 N N N 12.499 -5.436  12.059 3.088  -2.961 -0.625 H27 HK0 44 
HK0 H26 H26 H 0  1 N N N 16.896 -6.444  11.980 -0.117 -0.083 1.118  H26 HK0 45 
HK0 H3  H3  H 0  1 N N N 18.882 -5.258  11.717 -2.653 -0.526 2.097  H3  HK0 46 
HK0 H33 H33 H 0  1 N N N 18.894 -1.645  9.092  -5.000 -3.573 0.319  H33 HK0 47 
HK0 H36 H36 H 0  1 N N N 20.591 -2.517  7.465  -5.964 -2.275 -1.601 H36 HK0 48 
HK0 H37 H37 H 0  1 N N N 22.485 -4.072  7.370  -6.423 0.030  -2.319 H37 HK0 49 
HK0 H40 H40 H 0  1 N N N 22.589 -6.025  8.862  -5.164 1.905  -1.342 H40 HK0 50 
HK0 H15 H15 H 0  1 N N N 22.709 -6.875  10.719 -3.439 3.063  -1.087 H15 HK0 51 
HK0 H14 H14 H 0  1 N N N 21.897 -6.965  12.318 -4.641 3.201  0.218  H14 HK0 52 
HK0 H12 H12 H 0  1 N N N 20.771 -8.969  10.584 -3.028 5.031  0.419  H12 HK0 53 
HK0 H13 H13 H 0  1 N N N 22.562 -9.095  10.518 -2.798 3.901  1.776  H13 HK0 54 
HK0 H6  H6  H 0  1 N N N 20.206 -10.783 11.702 -1.786 3.509  -1.729 H6  HK0 55 
HK0 H7  H7  H 0  1 N N N 20.949 -11.233 13.275 -1.355 5.185  -1.310 H7  HK0 56 
HK0 H4  H4  H 0  1 N N N 22.287 -11.343 10.540 0.546  2.796  -1.393 H4  HK0 57 
HK0 H5  H5  H 0  1 N N N 21.685 -12.743 11.491 0.489  4.138  -2.562 H5  HK0 58 
HK0 H9  H9  H 0  1 N N N 22.904 -9.859  14.088 -0.623 5.691  0.982  H9  HK0 59 
HK0 H8  H8  H 0  1 N N N 23.483 -8.530  13.027 -0.542 4.371  2.174  H8  HK0 60 
HK0 H10 H10 H 0  1 N N N 24.890 -10.570 12.872 1.716  4.988  1.286  H10 HK0 61 
HK0 H11 H11 H 0  1 N N N 24.125 -10.127 11.308 1.279  3.304  0.906  H11 HK0 62 
# 
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 
HK0 C25 C24 DOUB Y N 1  
HK0 C25 C26 SING Y N 2  
HK0 C24 C23 SING Y N 3  
HK0 O6  C22 DOUB N N 4  
HK0 C26 C7  DOUB Y N 5  
HK0 C23 N4  SING N N 6  
HK0 C23 C8  DOUB Y N 7  
HK0 N4  C22 SING N N 8  
HK0 C22 C10 SING N N 9  
HK0 C11 C10 DOUB Y N 10 
HK0 C11 C12 SING Y N 11 
HK0 C10 C9  SING Y N 12 
HK0 C7  C8  SING Y N 13 
HK0 C7  O2  SING N N 14 
HK0 C8  N2  SING N N 15 
HK0 C12 C13 DOUB Y N 16 
HK0 C9  N2  SING N N 17 
HK0 C9  C14 DOUB Y N 18 
HK0 O2  C6  SING N N 19 
HK0 C5  C6  SING N N 20 
HK0 C5  N1  SING N N 21 
HK0 C13 C14 SING Y N 22 
HK0 C13 C15 SING N N 23 
HK0 C1  O1  SING N N 24 
HK0 C1  C2  SING N N 25 
HK0 C15 C16 DOUB Y N 26 
HK0 C15 C21 SING Y N 27 
HK0 O1  C4  SING N N 28 
HK0 C2  N1  SING N N 29 
HK0 C4  C3  SING N N 30 
HK0 C16 C17 SING Y N 31 
HK0 C21 C20 DOUB Y N 32 
HK0 N1  C3  SING N N 33 
HK0 C18 O3  SING N N 34 
HK0 C17 C19 DOUB Y N 35 
HK0 C17 O3  SING N N 36 
HK0 C20 C19 SING Y N 37 
HK0 C19 N3  SING N N 38 
HK0 O5  N3  DOUB N N 39 
HK0 N3  O4  SING N N 40 
HK0 C11 H21 SING N N 41 
HK0 C12 H22 SING N N 42 
HK0 C21 H32 SING N N 43 
HK0 C20 H31 SING N N 44 
HK0 C18 H29 SING N N 45 
HK0 C18 H30 SING N N 46 
HK0 C18 H28 SING N N 47 
HK0 C16 H27 SING N N 48 
HK0 C14 H26 SING N N 49 
HK0 N2  H3  SING N N 50 
HK0 N4  H33 SING N N 51 
HK0 C24 H36 SING N N 52 
HK0 C25 H37 SING N N 53 
HK0 C26 H40 SING N N 54 
HK0 C6  H15 SING N N 55 
HK0 C6  H14 SING N N 56 
HK0 C5  H12 SING N N 57 
HK0 C5  H13 SING N N 58 
HK0 C2  H6  SING N N 59 
HK0 C2  H7  SING N N 60 
HK0 C1  H4  SING N N 61 
HK0 C1  H5  SING N N 62 
HK0 C3  H9  SING N N 63 
HK0 C3  H8  SING N N 64 
HK0 C4  H10 SING N N 65 
HK0 C4  H11 SING N N 66 
# 
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 
HK0 SMILES           ACDLabs              12.01 "[O-][N+](=O)c1ccc(cc1OC)c4ccc5C(=O)Nc3cccc(OCCN2CCOCC2)c3Nc5c4"                                                                                                             
HK0 InChI            InChI                1.03  "InChI=1S/C26H26N4O6/c1-34-24-16-18(6-8-22(24)30(32)33)17-5-7-19-21(15-17)27-25-20(28-26(19)31)3-2-4-23(25)36-14-11-29-9-12-35-13-10-29/h2-8,15-16,27H,9-14H2,1H3,(H,28,31)" 
HK0 InChIKey         InChI                1.03  FNAOLRABVJJTRC-UHFFFAOYSA-N                                                                                                                                                  
HK0 SMILES_CANONICAL CACTVS               3.370 "COc1cc(ccc1[N+]([O-])=O)c2ccc3C(=O)Nc4cccc(OCCN5CCOCC5)c4Nc3c2"                                                                                                             
HK0 SMILES           CACTVS               3.370 "COc1cc(ccc1[N+]([O-])=O)c2ccc3C(=O)Nc4cccc(OCCN5CCOCC5)c4Nc3c2"                                                                                                             
HK0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1[N+](=O)[O-])c2ccc3c(c2)Nc4c(cccc4OCCN5CCOCC5)NC3=O"                                                                                                             
HK0 SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1[N+](=O)[O-])c2ccc3c(c2)Nc4c(cccc4OCCN5CCOCC5)NC3=O"                                                                                                             
# 
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 
HK0 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one" 
HK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9-(3-methoxy-4-nitro-phenyl)-1-(2-morpholin-4-ylethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HK0 "Create component" 2012-07-02 RCSB 
HK0 "Modify formula"   2012-09-07 RCSB 
HK0 "Modify name"      2012-09-07 RCSB 
HK0 "Initial release"  2012-09-28 RCSB 
# 
