data_HK8
# 
_chem_comp.id                                    HK8 
_chem_comp.name                                  "(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-02 
_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                        302.712 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HK8 
_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        4FSZ 
_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 
HK8 O3  O3  O  0 1 N N N 16.396 -2.125 9.297  1.234  -3.385 0.194  O3  HK8 1  
HK8 C13 C13 C  0 1 N N N 17.251 -2.984 9.518  0.886  -2.221 0.156  C13 HK8 2  
HK8 C12 C12 C  0 1 Y N N 16.840 -4.298 10.105 1.940  -1.214 -0.005 C12 HK8 3  
HK8 C11 C11 C  0 1 Y N N 15.496 -4.650 9.944  3.023  -1.468 -0.852 C11 HK8 4  
HK8 C10 C10 C  0 1 Y N N 14.966 -5.752 10.581 4.039  -0.545 -0.969 C10 HK8 5  
HK8 C9  C9  C  0 1 Y N N 15.781 -6.552 11.350 3.999  0.637  -0.246 C9  HK8 6  
HK8 CL  CL  CL 0 0 N N N 15.104 -7.912 12.192 5.299  1.779  -0.382 CL  HK8 7  
HK8 C8  C8  C  0 1 Y N N 17.128 -6.272 11.496 2.926  0.911  0.582  C8  HK8 8  
HK8 C7  C7  C  0 1 Y N N 17.664 -5.136 10.890 1.883  0.003  0.691  C7  HK8 9  
HK8 N1  N1  N  0 1 N N N 19.012 -4.831 11.176 0.768  0.313  1.459  N1  HK8 10 
HK8 N2  N2  N  0 1 N N N 18.543 -2.751 9.205  -0.412 -1.978 0.258  N2  HK8 11 
HK8 C14 C14 C  0 1 Y N N 19.710 -3.549 9.210  -1.040 -0.733 0.212  C14 HK8 12 
HK8 C6  C6  C  0 1 Y N N 19.918 -4.589 10.124 -0.486 0.380  0.840  C6  HK8 13 
HK8 C5  C5  C  0 1 Y N N 21.100 -5.331 10.061 -1.167 1.591  0.828  C5  HK8 14 
HK8 C4  C4  C  0 1 Y N N 22.068 -5.017 9.124  -2.373 1.703  0.163  C4  HK8 15 
HK8 C15 C15 C  0 1 Y N N 20.696 -3.259 8.269  -2.247 -0.610 -0.468 C15 HK8 16 
HK8 C3  C3  C  0 1 Y N N 21.886 -3.978 8.223  -2.907 0.608  -0.490 C3  HK8 17 
HK8 C2  C2  C  0 1 N N N 22.950 -3.631 7.209  -4.213 0.742  -1.230 C2  HK8 18 
HK8 C1  C1  C  0 1 N N N 22.806 -4.416 5.936  -5.353 0.427  -0.296 C1  HK8 19 
HK8 O2  O2  O  0 1 N N N 22.114 -4.043 5.013  -5.128 0.125  0.852  O2  HK8 20 
HK8 O1  O1  O  0 1 N N N 23.474 -5.543 5.937  -6.619 0.482  -0.739 O1  HK8 21 
HK8 H9  H9  H  0 1 N N N 14.862 -4.048 9.310  3.063  -2.389 -1.416 H9  HK8 22 
HK8 H8  H8  H  0 1 N N N 13.917 -5.986 10.477 4.871  -0.744 -1.628 H8  HK8 23 
HK8 H7  H7  H  0 1 N N N 17.760 -6.929 12.075 2.900  1.833  1.144  H7  HK8 24 
HK8 H6  H6  H  0 1 N N N 19.324 -4.787 12.125 0.856  0.481  2.411  H6  HK8 25 
HK8 H10 H10 H  0 1 N N N 18.711 -1.812 8.905  -0.988 -2.749 0.377  H10 HK8 26 
HK8 H5  H5  H  0 1 N N N 21.258 -6.151 10.745 -0.752 2.447  1.339  H5  HK8 27 
HK8 H4  H4  H  0 1 N N N 22.982 -5.591 9.093  -2.899 2.646  0.154  H4  HK8 28 
HK8 H11 H11 H  0 1 N N N 20.533 -2.460 7.561  -2.667 -1.465 -0.977 H11 HK8 29 
HK8 H2  H2  H  0 1 N N N 23.937 -3.844 7.646  -4.318 1.762  -1.600 H2  HK8 30 
HK8 H3  H3  H  0 1 N N N 22.877 -2.559 6.973  -4.228 0.047  -2.069 H3  HK8 31 
HK8 H1  H1  H  0 1 N N N 23.326 -6.000 5.117  -7.316 0.272  -0.104 H1  HK8 32 
# 
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 
HK8 O2  C1  DOUB N N 1  
HK8 C1  O1  SING N N 2  
HK8 C1  C2  SING N N 3  
HK8 C2  C3  SING N N 4  
HK8 C3  C15 DOUB Y N 5  
HK8 C3  C4  SING Y N 6  
HK8 C15 C14 SING Y N 7  
HK8 C4  C5  DOUB Y N 8  
HK8 N2  C14 SING N N 9  
HK8 N2  C13 SING N N 10 
HK8 C14 C6  DOUB Y N 11 
HK8 O3  C13 DOUB N N 12 
HK8 C13 C12 SING N N 13 
HK8 C11 C12 DOUB Y N 14 
HK8 C11 C10 SING Y N 15 
HK8 C5  C6  SING Y N 16 
HK8 C12 C7  SING Y N 17 
HK8 C6  N1  SING N N 18 
HK8 C10 C9  DOUB Y N 19 
HK8 C7  N1  SING N N 20 
HK8 C7  C8  DOUB Y N 21 
HK8 C9  C8  SING Y N 22 
HK8 C9  CL  SING N N 23 
HK8 C11 H9  SING N N 24 
HK8 C10 H8  SING N N 25 
HK8 C8  H7  SING N N 26 
HK8 N1  H6  SING N N 27 
HK8 N2  H10 SING N N 28 
HK8 C5  H5  SING N N 29 
HK8 C4  H4  SING N N 30 
HK8 C15 H11 SING N N 31 
HK8 C2  H2  SING N N 32 
HK8 C2  H3  SING N N 33 
HK8 O1  H1  SING N N 34 
# 
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 
HK8 SMILES           ACDLabs              12.01 "O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3"                                                                               
HK8 InChI            InChI                1.03  "InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)" 
HK8 InChIKey         InChI                1.03  MFBFXFHWNXYFCJ-UHFFFAOYSA-N                                                                                              
HK8 SMILES_CANONICAL CACTVS               3.370 "OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1"                                                                                   
HK8 SMILES           CACTVS               3.370 "OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1"                                                                                   
HK8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)Cl"                                                                                 
HK8 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)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 
HK8 "SYSTEMATIC NAME" ACDLabs              12.01 "(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid"             
HK8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(9-chloranyl-6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)ethanoic 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 
HK8 "Create component" 2012-07-02 RCSB 
# 
