data_HK6
# 
_chem_comp.id                                    HK6 
_chem_comp.name                                  "8-chloro-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                               "C13 H9 Cl N2 O" 
_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                        244.676 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HK6 
_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        4FSW 
_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 
HK6 O   O   O  0 1 N N N 16.205 -2.180 9.033  2.002  -2.722 0.484  O   HK6 1  
HK6 C11 C11 C  0 1 N N N 17.008 -3.055 9.357  1.401  -1.675 0.340  C11 HK6 2  
HK6 C10 C10 C  0 1 Y N N 16.511 -4.299 10.034 2.182  -0.509 -0.086 C10 HK6 3  
HK6 C9  C9  C  0 1 Y N N 15.152 -4.582 9.870  3.204  -0.661 -1.028 C9  HK6 4  
HK6 C8  C8  C  0 1 Y N N 14.539 -5.563 10.629 3.969  0.424  -1.398 C8  HK6 5  
HK6 C7  C7  C  0 1 Y N N 15.270 -6.317 11.515 3.734  1.669  -0.839 C7  HK6 6  
HK6 C6  C6  C  0 1 Y N N 16.630 -6.097 11.663 2.718  1.840  0.080  C6  HK6 7  
HK6 C5  C5  C  0 1 Y N N 17.262 -5.084 10.939 1.924  0.762  0.447  C5  HK6 8  
HK6 N1  N1  N  0 1 N N N 18.625 -4.855 11.231 0.855  0.950  1.314  N1  HK6 9  
HK6 N2  N2  N  0 1 N N N 18.319 -2.901 9.093  0.099  -1.690 0.577  N2  HK6 10 
HK6 C12 C12 C  0 1 Y N N 19.443 -3.748 9.213  -0.790 -0.623 0.458  C12 HK6 11 
HK6 C13 C13 C  0 1 Y N N 20.466 -3.550 8.293  -2.053 -0.854 -0.076 C13 HK6 12 
HK6 C1  C1  C  0 1 Y N N 21.589 -4.349 8.350  -2.968 0.178  -0.171 C1  HK6 13 
HK6 CL  CL  CL 0 0 N N N 22.920 -4.000 7.286  -4.541 -0.119 -0.843 CL  HK6 14 
HK6 C4  C4  C  0 1 Y N N 19.565 -4.744 10.190 -0.443 0.663  0.870  C4  HK6 15 
HK6 C3  C3  C  0 1 Y N N 20.697 -5.563 10.199 -1.371 1.692  0.790  C3  HK6 16 
HK6 C2  C2  C  0 1 Y N N 21.708 -5.366 9.275  -2.634 1.447  0.267  C2  HK6 17 
HK6 H7  H7  H  0 1 N N N 14.575 -4.029 9.144  3.395  -1.630 -1.466 H7  HK6 18 
HK6 H6  H6  H  0 1 N N N 13.478 -5.737 10.524 4.755  0.303  -2.129 H6  HK6 19 
HK6 H5  H5  H  0 1 N N N 14.783 -7.084 12.098 4.350  2.510  -1.122 H5  HK6 20 
HK6 H4  H4  H  0 1 N N N 17.204 -6.712 12.341 2.541  2.813  0.515  H4  HK6 21 
HK6 H3  H3  H  0 1 N N N 18.923 -4.771 12.182 1.005  1.275  2.216  H3  HK6 22 
HK6 H8  H8  H  0 1 N N N 18.545 -1.995 8.736  -0.278 -2.536 0.865  H8  HK6 23 
HK6 H9  H9  H  0 1 N N N 20.382 -2.779 7.542  -2.320 -1.842 -0.418 H9  HK6 24 
HK6 H2  H2  H  0 1 N N N 20.783 -6.353 10.930 -1.109 2.682  1.134  H2  HK6 25 
HK6 H1  H1  H  0 1 N N N 22.581 -6.002 9.278  -3.355 2.248  0.204  H1  HK6 26 
# 
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 
HK6 CL  C1  SING N N 1  
HK6 C13 C1  DOUB Y N 2  
HK6 C13 C12 SING Y N 3  
HK6 C1  C2  SING Y N 4  
HK6 O   C11 DOUB N N 5  
HK6 N2  C12 SING N N 6  
HK6 N2  C11 SING N N 7  
HK6 C12 C4  DOUB Y N 8  
HK6 C2  C3  DOUB Y N 9  
HK6 C11 C10 SING N N 10 
HK6 C9  C10 DOUB Y N 11 
HK6 C9  C8  SING Y N 12 
HK6 C10 C5  SING Y N 13 
HK6 C4  C3  SING Y N 14 
HK6 C4  N1  SING N N 15 
HK6 C8  C7  DOUB Y N 16 
HK6 C5  N1  SING N N 17 
HK6 C5  C6  DOUB Y N 18 
HK6 C7  C6  SING Y N 19 
HK6 C9  H7  SING N N 20 
HK6 C8  H6  SING N N 21 
HK6 C7  H5  SING N N 22 
HK6 C6  H4  SING N N 23 
HK6 N1  H3  SING N N 24 
HK6 N2  H8  SING N N 25 
HK6 C13 H9  SING N N 26 
HK6 C3  H2  SING N N 27 
HK6 C2  H1  SING N N 28 
# 
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 
HK6 SMILES           ACDLabs              12.01 "Clc3cc1c(Nc2c(C(=O)N1)cccc2)cc3"                                                          
HK6 InChI            InChI                1.03  "InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)" 
HK6 InChIKey         InChI                1.03  YVWNDABPZGGQFE-UHFFFAOYSA-N                                                                
HK6 SMILES_CANONICAL CACTVS               3.370 "Clc1ccc2Nc3ccccc3C(=O)Nc2c1"                                                              
HK6 SMILES           CACTVS               3.370 "Clc1ccc2Nc3ccccc3C(=O)Nc2c1"                                                              
HK6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)Nc3cc(ccc3N2)Cl"                                                          
HK6 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)Nc3cc(ccc3N2)Cl"                                                          
# 
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 
HK6 "SYSTEMATIC NAME" ACDLabs              12.01 "8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one" 
HK6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-chloranyl-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 
HK6 "Create component" 2012-07-02 RCSB 
# 
