data_HK9
# 
_chem_comp.id                                    HK9 
_chem_comp.name                                  "2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 N2 O4" 
_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                    2012-08-17 
_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                        360.363 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HK9 
_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        4FT0 
_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 
HK9 O4  O4  O 0 1 N N N 16.568 -1.852  9.078  -3.808 -2.997 0.853  O4  HK9 1  
HK9 C14 C14 C 0 1 N N N 17.208 -2.896  9.349  -3.649 -1.845 0.498  C14 HK9 2  
HK9 N2  N2  N 0 1 N N N 18.538 -2.870  8.928  -4.739 -1.137 0.249  N2  HK9 3  
HK9 C13 C13 C 0 1 Y N N 19.623 -3.711  9.184  -4.801 0.185  -0.188 C13 HK9 4  
HK9 C18 C18 C 0 1 Y N N 20.765 -3.505  8.340  -5.749 0.538  -1.142 C18 HK9 5  
HK9 C19 C19 C 0 1 Y N N 21.882 -4.323  8.404  -5.857 1.848  -1.566 C19 HK9 6  
HK9 C20 C20 C 0 1 Y N N 21.911 -5.380  9.311  -5.024 2.819  -1.041 C20 HK9 7  
HK9 C21 C21 C 0 1 Y N N 20.827 -5.598  10.156 -4.070 2.477  -0.102 C21 HK9 8  
HK9 C12 C12 C 0 1 Y N N 19.654 -4.765  10.116 -3.944 1.159  0.315  C12 HK9 9  
HK9 N1  N1  N 0 1 N N N 18.605 -5.189  10.932 -2.914 0.819  1.202  N1  HK9 10 
HK9 C15 C15 C 0 1 Y N N 16.603 -4.027  10.030 -2.268 -1.364 0.391  C15 HK9 11 
HK9 C11 C11 C 0 1 Y N N 17.237 -4.931  10.883 -1.926 -0.065 0.787  C11 HK9 12 
HK9 C10 C10 C 0 1 Y N N 16.453 -5.845  11.630 -0.604 0.348  0.740  C10 HK9 13 
HK9 C16 C16 C 0 1 Y N N 15.200 -4.138  9.857  -1.273 -2.213 -0.109 C16 HK9 14 
HK9 C17 C17 C 0 1 Y N N 14.455 -5.051  10.543 0.033  -1.786 -0.173 C17 HK9 15 
HK9 C9  C9  C 0 1 Y N N 15.069 -5.917  11.484 0.378  -0.515 0.260  C9  HK9 16 
HK9 C4  C4  C 0 1 Y N N 14.252 -6.829  12.308 1.792  -0.074 0.208  C4  HK9 17 
HK9 C3  C3  C 0 1 Y N N 12.978 -6.417  12.741 2.772  -0.934 -0.282 C3  HK9 18 
HK9 C5  C5  C 0 1 Y N N 14.718 -8.129  12.673 2.139  1.207  0.644  C5  HK9 19 
HK9 C6  C6  C 0 1 Y N N 13.919 -8.975  13.445 3.439  1.622  0.599  C6  HK9 20 
HK9 C7  C7  C 0 1 Y N N 12.636 -8.565  13.887 4.433  0.766  0.115  C7  HK9 21 
HK9 C8  C8  C 0 1 N N N 11.874 -9.503  14.808 5.836  1.215  0.068  C8  HK9 22 
HK9 O3  O3  O 0 1 N N N 12.550 -10.079 15.685 6.161  2.453  0.492  O3  HK9 23 
HK9 O2  O2  O 0 1 N N N 10.654 -9.607  14.623 6.699  0.471  -0.353 O2  HK9 24 
HK9 C2  C2  C 0 1 Y N N 12.161 -7.286  13.513 4.092  -0.520 -0.331 C2  HK9 25 
HK9 O1  O1  O 0 1 N N N 10.870 -6.892  13.896 5.051  -1.354 -0.806 O1  HK9 26 
HK9 C1  C1  C 0 1 N N N 10.297 -5.740  13.296 4.628  -2.647 -1.242 C1  HK9 27 
HK9 H9  H9  H 0 1 N N N 18.756 -2.101  8.327  -5.587 -1.587 0.384  H9  HK9 28 
HK9 H12 H12 H 0 1 N N N 20.754 -2.688  7.634  -6.403 -0.216 -1.554 H12 HK9 29 
HK9 H13 H13 H 0 1 N N N 22.725 -4.142  7.754  -6.593 2.115  -2.309 H13 HK9 30 
HK9 H14 H14 H 0 1 N N N 22.773 -6.029  9.358  -5.120 3.845  -1.365 H14 HK9 31 
HK9 H15 H15 H 0 1 N N N 20.867 -6.415  10.861 -3.421 3.236  0.309  H15 HK9 32 
HK9 H8  H8  H 0 1 N N N 18.885 -5.784  11.686 -2.892 1.196  2.096  H8  HK9 33 
HK9 H7  H7  H 0 1 N N N 16.942 -6.504  12.332 -0.335 1.339  1.075  H7  HK9 34 
HK9 H10 H10 H 0 1 N N N 14.706 -3.478  9.159  -1.532 -3.206 -0.445 H10 HK9 35 
HK9 H11 H11 H 0 1 N N N 13.391 -5.115  10.369 0.795  -2.444 -0.562 H11 HK9 36 
HK9 H4  H4  H 0 1 N N N 12.618 -5.432  12.484 2.502  -1.923 -0.624 H4  HK9 37 
HK9 H5  H5  H 0 1 N N N 15.694 -8.460  12.350 1.375  1.872  1.019  H5  HK9 38 
HK9 H6  H6  H 0 1 N N N 14.284 -9.956  13.709 3.700  2.613  0.938  H6  HK9 39 
HK9 H16 H16 H 0 1 N N N 11.983 -10.629 16.212 7.094  2.703  0.442  H16 HK9 40 
HK9 H3  H3  H 0 1 N N N 9.290  -5.575  13.707 4.166  -3.178 -0.410 H3  HK9 41 
HK9 H2  H2  H 0 1 N N N 10.928 -4.864  13.508 3.905  -2.540 -2.051 H2  HK9 42 
HK9 H1  H1  H 0 1 N N N 10.229 -5.888  12.208 5.491  -3.211 -1.597 H1  HK9 43 
# 
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 
HK9 C18 C19 DOUB Y N 1  
HK9 C18 C13 SING Y N 2  
HK9 C19 C20 SING Y N 3  
HK9 N2  C13 SING N N 4  
HK9 N2  C14 SING N N 5  
HK9 O4  C14 DOUB N N 6  
HK9 C13 C12 DOUB Y N 7  
HK9 C20 C21 DOUB Y N 8  
HK9 C14 C15 SING N N 9  
HK9 C16 C15 DOUB Y N 10 
HK9 C16 C17 SING Y N 11 
HK9 C15 C11 SING Y N 12 
HK9 C12 C21 SING Y N 13 
HK9 C12 N1  SING N N 14 
HK9 C17 C9  DOUB Y N 15 
HK9 C11 N1  SING N N 16 
HK9 C11 C10 DOUB Y N 17 
HK9 C9  C10 SING Y N 18 
HK9 C9  C4  SING N N 19 
HK9 C4  C5  DOUB Y N 20 
HK9 C4  C3  SING Y N 21 
HK9 C5  C6  SING Y N 22 
HK9 C3  C2  DOUB Y N 23 
HK9 C1  O1  SING N N 24 
HK9 C6  C7  DOUB Y N 25 
HK9 C2  C7  SING Y N 26 
HK9 C2  O1  SING N N 27 
HK9 C7  C8  SING N N 28 
HK9 O2  C8  DOUB N N 29 
HK9 C8  O3  SING N N 30 
HK9 N2  H9  SING N N 31 
HK9 C18 H12 SING N N 32 
HK9 C19 H13 SING N N 33 
HK9 C20 H14 SING N N 34 
HK9 C21 H15 SING N N 35 
HK9 N1  H8  SING N N 36 
HK9 C10 H7  SING N N 37 
HK9 C16 H10 SING N N 38 
HK9 C17 H11 SING N N 39 
HK9 C3  H4  SING N N 40 
HK9 C5  H5  SING N N 41 
HK9 C6  H6  SING N N 42 
HK9 O3  H16 SING N N 43 
HK9 C1  H3  SING N N 44 
HK9 C1  H2  SING N N 45 
HK9 C1  H1  SING N N 46 
# 
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 
HK9 SMILES           ACDLabs              12.01 "O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)NC(=O)c3cc4"                                                                                             
HK9 InChI            InChI                1.03  "InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26)" 
HK9 InChIKey         InChI                1.03  OEIBPYXEHRSJOU-UHFFFAOYSA-N                                                                                                                 
HK9 SMILES_CANONICAL CACTVS               3.370 "COc1cc(ccc1C(O)=O)c2ccc3C(=O)Nc4ccccc4Nc3c2"                                                                                               
HK9 SMILES           CACTVS               3.370 "COc1cc(ccc1C(O)=O)c2ccc3C(=O)Nc4ccccc4Nc3c2"                                                                                               
HK9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC3=O"                                                                                               
HK9 SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC3=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 
HK9 "SYSTEMATIC NAME" ACDLabs              12.01 "2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid"      
HK9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-methoxy-4-(6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HK9 "Create component" 2012-07-02 RCSB 
# 
