data_HK7
# 
_chem_comp.id                                    HK7 
_chem_comp.name                                  "2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H15 N3 O2" 
_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                        329.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HK7 
_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        4FSY 
_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 
HK7 O2  O2  O 0 1 N N N 12.461 -5.340  13.354 -2.691 1.832  0.583  O2  HK7 1  
HK7 C16 C16 C 0 1 N N N 13.549 -5.886  13.589 -3.767 1.277  0.469  C16 HK7 2  
HK7 N3  N3  N 0 1 N N N 14.477 -5.264  14.384 -4.905 1.964  0.688  N3  HK7 3  
HK7 C15 C15 C 0 1 Y N N 13.868 -7.256  13.069 -3.826 -0.148 0.085  C15 HK7 4  
HK7 C14 C14 C 0 1 Y N N 13.135 -8.340  13.610 -5.046 -0.823 0.080  C14 HK7 5  
HK7 C13 C13 C 0 1 Y N N 13.508 -9.657  13.309 -5.096 -2.154 -0.279 C13 HK7 6  
HK7 C12 C12 C 0 1 Y N N 14.617 -9.904  12.473 -3.940 -2.828 -0.636 C12 HK7 7  
HK7 C11 C11 C 0 1 Y N N 15.331 -8.836  11.898 -2.723 -2.175 -0.637 C11 HK7 8  
HK7 C10 C10 C 0 1 Y N N 14.944 -7.503  12.172 -2.653 -0.831 -0.283 C10 HK7 9  
HK7 C8  C8  C 0 1 Y N N 15.616 -6.413  11.422 -1.349 -0.127 -0.283 C8  HK7 10 
HK7 C7  C7  C 0 1 Y N N 14.845 -5.536  10.655 -1.155 0.984  -1.108 C7  HK7 11 
HK7 C6  C6  C 0 1 Y N N 15.440 -4.477  9.999  0.045  1.655  -1.096 C6  HK7 12 
HK7 C5  C5  C 0 1 Y N N 16.826 -4.228  10.100 1.081  1.230  -0.256 C5  HK7 13 
HK7 C1  C1  C 0 1 N N N 17.329 -2.970  9.479  2.331  1.995  -0.199 C1  HK7 14 
HK7 O1  O1  O 0 1 N N N 16.545 -2.009  9.224  2.241  3.207  -0.260 O1  HK7 15 
HK7 C9  C9  C 0 1 Y N N 16.983 -6.235  11.509 -0.319 -0.569 0.544  C9  HK7 16 
HK7 C4  C4  C 0 1 Y N N 17.608 -5.128  10.855 0.898  0.094  0.547  C4  HK7 17 
HK7 N2  N2  N 0 1 N N N 18.988 -4.969  11.071 1.946  -0.382 1.327  N2  HK7 18 
HK7 C3  C3  C 0 1 Y N N 19.932 -4.692  10.050 3.139  -0.772 0.706  C3  HK7 19 
HK7 C17 C17 C 0 1 Y N N 21.121 -5.478  10.005 3.564  -2.089 0.823  C17 HK7 20 
HK7 C18 C18 C 0 1 Y N N 22.137 -5.188  9.088  4.720  -2.504 0.190  C18 HK7 21 
HK7 C19 C19 C 0 1 Y N N 21.986 -4.120  8.194  5.454  -1.608 -0.565 C19 HK7 22 
HK7 C20 C20 C 0 1 Y N N 20.823 -3.351  8.214  5.044  -0.293 -0.675 C20 HK7 23 
HK7 C2  C2  C 0 1 Y N N 19.776 -3.623  9.146  3.892  0.138  -0.027 C2  HK7 24 
HK7 N1  N1  N 0 1 N N N 18.665 -2.754  9.114  3.547  1.488  -0.088 N1  HK7 25 
HK7 H16 H16 H 0 1 N N N 14.278 -4.366  14.777 -4.866 2.901  0.936  H16 HK7 26 
HK7 H17 H17 H 0 1 N N N 15.353 -5.708  14.571 -5.764 1.522  0.596  H17 HK7 27 
HK7 H9  H9  H 0 1 N N N 12.289 -8.152  14.254 -5.952 -0.304 0.358  H9  HK7 28 
HK7 H8  H8  H 0 1 N N N 12.946 -10.484 13.718 -6.042 -2.674 -0.281 H8  HK7 29 
HK7 H7  H7  H 0 1 N N N 14.921 -10.921 12.273 -3.990 -3.870 -0.915 H7  HK7 30 
HK7 H6  H6  H 0 1 N N N 16.172 -9.033  11.250 -1.826 -2.706 -0.921 H6  HK7 31 
HK7 H4  H4  H 0 1 N N N 13.779 -5.687  10.575 -1.951 1.316  -1.758 H4  HK7 32 
HK7 H3  H3  H 0 1 N N N 14.830 -3.823  9.394  0.188  2.512  -1.737 H3  HK7 33 
HK7 H5  H5  H 0 1 N N N 17.582 -6.935  12.073 -0.470 -1.425 1.184  H5  HK7 34 
HK7 H2  H2  H 0 1 N N N 19.327 -5.057  12.008 1.852  -0.442 2.291  H2  HK7 35 
HK7 H12 H12 H 0 1 N N N 21.239 -6.307  10.687 2.990  -2.790 1.410  H12 HK7 36 
HK7 H13 H13 H 0 1 N N N 23.036 -5.786  9.069  5.050  -3.527 0.285  H13 HK7 37 
HK7 H14 H14 H 0 1 N N N 22.771 -3.892  7.488  6.351  -1.936 -1.070 H14 HK7 38 
HK7 H15 H15 H 0 1 N N N 20.712 -2.537  7.513  5.621  0.402  -1.267 H15 HK7 39 
HK7 H1  H1  H 0 1 N N N 18.863 -1.834  8.776  4.279  2.123  -0.044 H1  HK7 40 
# 
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 
HK7 C19 C20 DOUB Y N 1  
HK7 C19 C18 SING Y N 2  
HK7 C20 C2  SING Y N 3  
HK7 C18 C17 DOUB Y N 4  
HK7 N1  C2  SING N N 5  
HK7 N1  C1  SING N N 6  
HK7 C2  C3  DOUB Y N 7  
HK7 O1  C1  DOUB N N 8  
HK7 C1  C5  SING N N 9  
HK7 C6  C5  DOUB Y N 10 
HK7 C6  C7  SING Y N 11 
HK7 C17 C3  SING Y N 12 
HK7 C3  N2  SING N N 13 
HK7 C5  C4  SING Y N 14 
HK7 C7  C8  DOUB Y N 15 
HK7 C4  N2  SING N N 16 
HK7 C4  C9  DOUB Y N 17 
HK7 C8  C9  SING Y N 18 
HK7 C8  C10 SING N N 19 
HK7 C11 C10 DOUB Y N 20 
HK7 C11 C12 SING Y N 21 
HK7 C10 C15 SING Y N 22 
HK7 C12 C13 DOUB Y N 23 
HK7 C15 C16 SING N N 24 
HK7 C15 C14 DOUB Y N 25 
HK7 C13 C14 SING Y N 26 
HK7 C16 N3  SING N N 27 
HK7 C16 O2  DOUB N N 28 
HK7 N3  H16 SING N N 29 
HK7 N3  H17 SING N N 30 
HK7 C14 H9  SING N N 31 
HK7 C13 H8  SING N N 32 
HK7 C12 H7  SING N N 33 
HK7 C11 H6  SING N N 34 
HK7 C7  H4  SING N N 35 
HK7 C6  H3  SING N N 36 
HK7 C9  H5  SING N N 37 
HK7 N2  H2  SING N N 38 
HK7 C17 H12 SING N N 39 
HK7 C18 H13 SING N N 40 
HK7 C19 H14 SING N N 41 
HK7 C20 H15 SING N N 42 
HK7 N1  H1  SING N N 43 
# 
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 
HK7 SMILES           ACDLabs              12.01 "O=C(N)c1ccccc1c4cc3Nc2c(cccc2)NC(=O)c3cc4"                                                                                        
HK7 InChI            InChI                1.03  "InChI=1S/C20H15N3O2/c21-19(24)14-6-2-1-5-13(14)12-9-10-15-18(11-12)22-16-7-3-4-8-17(16)23-20(15)25/h1-11,22H,(H2,21,24)(H,23,25)" 
HK7 InChIKey         InChI                1.03  XLSKYJYTEGNOBA-UHFFFAOYSA-N                                                                                                        
HK7 SMILES_CANONICAL CACTVS               3.370 "NC(=O)c1ccccc1c2ccc3C(=O)Nc4ccccc4Nc3c2"                                                                                          
HK7 SMILES           CACTVS               3.370 "NC(=O)c1ccccc1c2ccc3C(=O)Nc4ccccc4Nc3c2"                                                                                          
HK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2ccc3c(c2)Nc4ccccc4NC3=O)C(=O)N"                                                                                      
HK7 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2ccc3c(c2)Nc4ccccc4NC3=O)C(=O)N"                                                                                      
# 
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 
HK7 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide"      
HK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HK7 "Create component" 2012-07-02 RCSB 
HK7 "Modify formula"   2012-07-02 RCSB 
HK7 "Modify name"      2012-07-02 RCSB 
# 
