data_7HK
# 
_chem_comp.id                                    7HK 
_chem_comp.name                                  "methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-06 
_chem_comp.pdbx_modified_date                    2012-08-17 
_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                        374.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7HK 
_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        4FTU 
_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 
7HK O2   O2   O 0 1 N N N 16.336 -1.999 9.005  0.141  -3.435 0.005  O2   7HK 1  
7HK C18  C18  C 0 1 N N N 17.109 -2.917 9.284  -0.182 -2.264 0.062  C18  7HK 2  
7HK N4   N4   N 0 1 N N N 18.423 -2.804 9.006  -1.478 -2.001 0.120  N4   7HK 3  
7HK C19  C19  C 0 1 Y N N 19.528 -3.682 9.061  -2.079 -0.743 0.164  C19  7HK 4  
7HK C6   C6   C 0 1 Y N N 19.601 -4.780 9.926  -1.542 0.291  0.922  C6   7HK 5  
7HK C5   C5   C 0 1 Y N N 20.691 -5.645 9.840  -2.199 1.512  0.992  C5   7HK 6  
7HK C4   C4   C 0 1 Y N N 21.718 -5.385 8.948  -3.366 1.714  0.280  C4   7HK 7  
7HK C20  C20  C 0 1 Y N N 20.574 -3.439 8.174  -3.245 -0.525 -0.562 C20  7HK 8  
7HK C3   C3   C 0 1 Y N N 21.688 -4.269 8.125  -3.883 0.698  -0.503 C3   7HK 9  
7HK C2   C2   C 0 1 N N N 22.871 -3.916 7.250  -5.144 0.927  -1.295 C2   7HK 10 
7HK C1   C1   C 0 1 N N N 22.687 -4.343 5.821  -6.339 0.547  -0.458 C1   7HK 11 
7HK O3   O3   O 0 1 N N N 22.129 -5.550 5.754  -7.577 0.669  -0.962 O3   7HK 12 
7HK C21  C21  C 0 1 N N N 21.870 -6.090 4.437  -8.680 0.284  -0.100 C21  7HK 13 
7HK O1   O1   O 0 1 N N N 23.000 -3.698 4.855  -6.182 0.133  0.666  O1   7HK 14 
7HK C17  C17  C 0 1 Y N N 16.575 -4.164 9.922  0.898  -1.276 0.066  C17  7HK 15 
7HK C7   C7   C 0 1 Y N N 17.293 -5.003 10.802 0.821  -0.131 0.877  C7   7HK 16 
7HK N1   N1   N 0 1 N N N 18.689 -4.960 10.984 -0.328 0.132  1.601  N1   7HK 17 
7HK C16  C16  C 0 1 Y N N 15.208 -4.389 9.761  2.027  -1.475 -0.738 C16  7HK 18 
7HK C15  C15  C 0 1 Y N N 14.546 -5.354 10.495 3.066  -0.576 -0.703 C15  7HK 19 
7HK C9   C9   C 0 1 Y N N 15.237 -6.131 11.414 3.007  0.537  0.134  C9   7HK 20 
7HK C8   C8   C 0 1 Y N N 16.611 -5.965 11.543 1.884  0.756  0.923  C8   7HK 21 
7HK N2   N2   N 0 1 N N N 14.584 -7.070 12.250 4.073  1.429  0.180  N2   7HK 22 
7HK C10  C10  C 0 1 Y N N 13.258 -7.068 12.746 5.370  0.977  -0.048 C10  7HK 23 
7HK C14  C14  C 0 1 Y N N 12.724 -8.259 13.221 6.335  1.819  -0.600 C14  7HK 24 
7HK C13  C13  C 0 1 Y N N 11.402 -8.265 13.630 7.608  1.333  -0.810 C13  7HK 25 
7HK N3   N3   N 0 1 Y N N 10.603 -7.191 13.590 7.917  0.089  -0.497 N3   7HK 26 
7HK C12  C12  C 0 1 Y N N 11.142 -6.053 13.147 7.033  -0.739 0.027  C12  7HK 27 
7HK C11  C11  C 0 1 Y N N 12.456 -5.933 12.737 5.740  -0.329 0.274  C11  7HK 28 
7HK H14  H14  H 0 1 N N N 18.673 -1.889 8.688  -2.075 -2.765 0.134  H14  7HK 29 
7HK H4   H4   H 0 1 N N N 20.735 -6.520 10.471 -1.798 2.306  1.604  H4   7HK 30 
7HK H3   H3   H 0 1 N N N 22.557 -6.063 8.892  -3.875 2.665  0.335  H3   7HK 31 
7HK H15  H15  H 0 1 N N N 20.518 -2.588 7.511  -3.653 -1.316 -1.174 H15  7HK 32 
7HK H1   H1   H 0 1 N N N 23.766 -4.412 7.653  -5.214 1.980  -1.571 H1   7HK 33 
7HK H2   H2   H 0 1 N N N 23.014 -2.826 7.275  -5.123 0.316  -2.197 H2   7HK 34 
7HK H212 H212 H 0 0 N N N 21.411 -7.085 4.532  -8.577 -0.766 0.175  H212 7HK 35 
7HK H211 H211 H 0 0 N N N 21.186 -5.421 3.895  -8.668 0.898  0.801  H211 7HK 36 
7HK H213 H213 H 0 0 N N N 22.816 -6.174 3.883  -9.622 0.431  -0.627 H213 7HK 37 
7HK H5   H5   H 0 1 N N N 19.051 -5.062 11.911 -0.291 0.205  2.568  H5   7HK 38 
7HK H13  H13  H 0 1 N N N 14.655 -3.796 9.047  2.082  -2.337 -1.386 H13  7HK 39 
7HK H12  H12  H 0 1 N N N 13.486 -5.504 10.353 3.933  -0.732 -1.328 H12  7HK 40 
7HK H6   H6   H 0 1 N N N 17.159 -6.593 12.230 1.840  1.618  1.572  H6   7HK 41 
7HK H7   H7   H 0 1 N N N 15.143 -7.850 12.532 3.913  2.367  0.372  H7   7HK 42 
7HK H11  H11  H 0 1 N N N 13.324 -9.156 13.270 6.089  2.839  -0.859 H11  7HK 43 
7HK H10  H10  H 0 1 N N N 10.990 -9.191 14.004 8.362  1.978  -1.237 H10  7HK 44 
7HK H9   H9   H 0 1 N N N 10.514 -5.175 13.107 7.327  -1.750 0.269  H9   7HK 45 
7HK H8   H8   H 0 1 N N N 12.850 -4.980 12.417 5.022  -1.010 0.707  H8   7HK 46 
# 
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 
7HK C21 O3   SING N N 1  
7HK O1  C1   DOUB N N 2  
7HK O3  C1   SING N N 3  
7HK C1  C2   SING N N 4  
7HK C2  C3   SING N N 5  
7HK C3  C20  DOUB Y N 6  
7HK C3  C4   SING Y N 7  
7HK C20 C19  SING Y N 8  
7HK C4  C5   DOUB Y N 9  
7HK O2  C18  DOUB N N 10 
7HK N4  C19  SING N N 11 
7HK N4  C18  SING N N 12 
7HK C19 C6   DOUB Y N 13 
7HK C18 C17  SING N N 14 
7HK C16 C17  DOUB Y N 15 
7HK C16 C15  SING Y N 16 
7HK C5  C6   SING Y N 17 
7HK C17 C7   SING Y N 18 
7HK C6  N1   SING N N 19 
7HK C15 C9   DOUB Y N 20 
7HK C7  N1   SING N N 21 
7HK C7  C8   DOUB Y N 22 
7HK C9  C8   SING Y N 23 
7HK C9  N2   SING N N 24 
7HK N2  C10  SING N N 25 
7HK C11 C10  DOUB Y N 26 
7HK C11 C12  SING Y N 27 
7HK C10 C14  SING Y N 28 
7HK C12 N3   DOUB Y N 29 
7HK C14 C13  DOUB Y N 30 
7HK N3  C13  SING Y N 31 
7HK N4  H14  SING N N 32 
7HK C5  H4   SING N N 33 
7HK C4  H3   SING N N 34 
7HK C20 H15  SING N N 35 
7HK C2  H1   SING N N 36 
7HK C2  H2   SING N N 37 
7HK C21 H212 SING N N 38 
7HK C21 H211 SING N N 39 
7HK C21 H213 SING N N 40 
7HK N1  H5   SING N N 41 
7HK C16 H13  SING N N 42 
7HK C15 H12  SING N N 43 
7HK C8  H6   SING N N 44 
7HK N2  H7   SING N N 45 
7HK C14 H11  SING N N 46 
7HK C13 H10  SING N N 47 
7HK C12 H9   SING N N 48 
7HK C11 H8   SING N N 49 
# 
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 
7HK SMILES           ACDLabs              12.01 "O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4"                                                                                                     
7HK InChI            InChI                1.03  "InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)" 
7HK InChIKey         InChI                1.03  UHXSMHRHMWNZNO-UHFFFAOYSA-N                                                                                                                            
7HK SMILES_CANONICAL CACTVS               3.370 "COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1"                                                                                                         
7HK SMILES           CACTVS               3.370 "COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1"                                                                                                         
7HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4"                                                                                                       
7HK SMILES           "OpenEye OEToolkits" 1.7.6 "COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4"                                                                                                       
# 
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 
7HK "SYSTEMATIC NAME" ACDLabs              12.01 "methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate"          
7HK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 2-[6-oxidanylidene-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7HK "Create component" 2012-07-06 RCSB 
# 
