data_6HK
# 
_chem_comp.id                                    6HK 
_chem_comp.name                                  "methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-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                               "C20 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                        362.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6HK 
_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        4FTT 
_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 
6HK O2   O2   O 0 1 N N N 16.358 -1.867 8.994  0.314  -3.697 0.268  O2   6HK 1  
6HK C13  C13  C 0 1 N N N 17.013 -2.851 9.335  0.079  -2.505 0.227  C13  6HK 2  
6HK N2   N2   N 0 1 N N N 18.347 -2.885 9.124  -1.192 -2.140 0.283  N2   6HK 3  
6HK C14  C14  C 0 1 Y N N 19.401 -3.816 9.277  -1.698 -0.843 0.232  C14  6HK 4  
6HK C6   C6   C 0 1 Y N N 19.361 -4.865 10.202 -1.077 0.208  0.899  C6   6HK 5  
6HK C5   C5   C 0 1 Y N N 20.425 -5.765 10.261 -1.640 1.477  0.872  C5   6HK 6  
6HK C4   C4   C 0 1 Y N N 21.523 -5.603 9.434  -2.800 1.706  0.157  C4   6HK 7  
6HK C15  C15  C 0 1 Y N N 20.524 -3.668 8.459  -2.857 -0.598 -0.497 C15  6HK 8  
6HK C3   C3   C 0 1 Y N N 21.595 -4.552 8.531  -3.402 0.671  -0.533 C3   6HK 9  
6HK C2   C2   C 0 1 N N N 22.796 -4.383 7.624  -4.657 0.927  -1.328 C2   6HK 10 
6HK C1   C1   C 0 1 N N N 24.000 -3.801 8.314  -5.861 0.707  -0.449 C1   6HK 11 
6HK O3   O3   O 0 1 N N N 24.451 -4.618 9.269  -7.096 0.879  -0.947 O3   6HK 12 
6HK C20  C20  C 0 1 N N N 25.561 -4.154 10.082 -8.209 0.650  -0.044 C20  6HK 13 
6HK O1   O1   O 0 1 N N N 24.515 -2.746 8.045  -5.716 0.377  0.704  O1   6HK 14 
6HK C12  C12  C 0 1 Y N N 16.321 -3.999 10.002 1.227  -1.601 0.124  C12  6HK 15 
6HK C7   C7   C 0 1 Y N N 16.942 -4.951 10.838 1.250  -0.388 0.832  C7   6HK 16 
6HK N1   N1   N 0 1 N N N 18.322 -4.992 11.145 0.143  0.017  1.559  N1   6HK 17 
6HK C11  C11  C 0 1 Y N N 14.925 -3.995 9.935  2.320  -1.953 -0.679 C11  6HK 18 
6HK C10  C10  C 0 1 Y N N 14.162 -4.858 10.703 3.413  -1.141 -0.749 C10  6HK 19 
6HK C9   C9   C 0 1 Y N N 14.771 -5.803 11.522 3.458  0.050  -0.016 C9   6HK 20 
6HK C8   C8   C 0 1 Y N N 16.162 -5.845 11.569 2.371  0.422  0.776  C8   6HK 21 
6HK C16  C16  C 0 1 Y N N 14.009 -6.668 12.459 4.656  0.912  -0.079 C16  6HK 22 
6HK N4   N4   N 0 1 Y N N 12.651 -6.651 13.012 5.921  0.538  -0.476 N4   6HK 23 
6HK C19  C19  C 0 1 N N N 11.550 -5.723 12.759 6.336  -0.796 -0.918 C19  6HK 24 
6HK C18  C18  C 0 1 Y N N 12.594 -7.655 13.915 6.705  1.632  -0.382 C18  6HK 25 
6HK N3   N3   N 0 1 Y N N 13.711 -8.324 14.063 5.987  2.635  0.047  N3   6HK 26 
6HK C17  C17  C 0 1 Y N N 14.600 -7.740 13.190 4.726  2.235  0.238  C17  6HK 27 
6HK H9   H9   H 0 1 N N N 18.680 -2.015 8.761  -1.843 -2.854 0.369  H9   6HK 28 
6HK H4   H4   H 0 1 N N N 20.392 -6.592 10.955 -1.171 2.286  1.412  H4   6HK 29 
6HK H3   H3   H 0 1 N N N 22.339 -6.308 9.493  -3.237 2.694  0.137  H3   6HK 30 
6HK H10  H10  H 0 1 N N N 20.561 -2.849 7.756  -3.333 -1.404 -1.036 H10  6HK 31 
6HK H1   H1   H 0 1 N N N 22.514 -3.716 6.796  -4.654 1.954  -1.691 H1   6HK 32 
6HK H2   H2   H 0 1 N N N 23.069 -5.370 7.223  -4.696 0.242  -2.176 H2   6HK 33 
6HK H203 H203 H 0 0 N N N 25.823 -4.926 10.821 -9.147 0.823  -0.572 H203 6HK 34 
6HK H202 H202 H 0 0 N N N 26.430 -3.955 9.437  -8.179 -0.378 0.317  H202 6HK 35 
6HK H201 H201 H 0 0 N N N 25.272 -3.230 10.604 -8.137 1.334  0.802  H201 6HK 36 
6HK H5   H5   H 0 1 N N N 18.579 -5.121 12.103 0.214  0.164  2.515  H5   6HK 37 
6HK H8   H8   H 0 1 N N N 14.430 -3.303 9.269  2.296  -2.871 -1.247 H8   6HK 38 
6HK H7   H7   H 0 1 N N N 13.084 -4.797 10.666 4.249  -1.418 -1.374 H7   6HK 39 
6HK H6   H6   H 0 1 N N N 16.647 -6.587 12.186 2.405  1.340  1.344  H6   6HK 40 
6HK H193 H193 H 0 0 N N N 10.674 -6.022 13.353 6.109  -0.914 -1.978 H193 6HK 41 
6HK H191 H191 H 0 0 N N N 11.856 -4.705 13.043 7.408  -0.914 -0.760 H191 6HK 42 
6HK H192 H192 H 0 0 N N N 11.292 -5.743 11.690 5.799  -1.552 -0.346 H192 6HK 43 
6HK H12  H12  H 0 1 N N N 11.698 -7.888 14.471 7.758  1.671  -0.622 H12  6HK 44 
6HK H11  H11  H 0 1 N N N 15.626 -8.057 13.072 3.909  2.850  0.584  H11  6HK 45 
# 
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 
6HK C2  C1   SING N N 1  
6HK C2  C3   SING N N 2  
6HK O1  C1   DOUB N N 3  
6HK C1  O3   SING N N 4  
6HK C15 C3   DOUB Y N 5  
6HK C15 C14  SING Y N 6  
6HK C3  C4   SING Y N 7  
6HK O2  C13  DOUB N N 8  
6HK N2  C14  SING N N 9  
6HK N2  C13  SING N N 10 
6HK O3  C20  SING N N 11 
6HK C14 C6   DOUB Y N 12 
6HK C13 C12  SING N N 13 
6HK C4  C5   DOUB Y N 14 
6HK C11 C12  DOUB Y N 15 
6HK C11 C10  SING Y N 16 
6HK C12 C7   SING Y N 17 
6HK C6  C5   SING Y N 18 
6HK C6  N1   SING N N 19 
6HK C10 C9   DOUB Y N 20 
6HK C7  N1   SING N N 21 
6HK C7  C8   DOUB Y N 22 
6HK C9  C8   SING Y N 23 
6HK C9  C16  SING N N 24 
6HK C16 N4   SING Y N 25 
6HK C16 C17  DOUB Y N 26 
6HK C19 N4   SING N N 27 
6HK N4  C18  SING Y N 28 
6HK C17 N3   SING Y N 29 
6HK C18 N3   DOUB Y N 30 
6HK N2  H9   SING N N 31 
6HK C5  H4   SING N N 32 
6HK C4  H3   SING N N 33 
6HK C15 H10  SING N N 34 
6HK C2  H1   SING N N 35 
6HK C2  H2   SING N N 36 
6HK C20 H203 SING N N 37 
6HK C20 H202 SING N N 38 
6HK C20 H201 SING N N 39 
6HK N1  H5   SING N N 40 
6HK C11 H8   SING N N 41 
6HK C10 H7   SING N N 42 
6HK C8  H6   SING N N 43 
6HK C19 H193 SING N N 44 
6HK C19 H191 SING N N 45 
6HK C19 H192 SING N N 46 
6HK C18 H12  SING N N 47 
6HK C17 H11  SING N N 48 
# 
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 
6HK SMILES           ACDLabs              12.01 "O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)cc2)Nc4cc3"                                                                                              
6HK InChI            InChI                1.03  "InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)" 
6HK InChIKey         InChI                1.03  VHPMIVHLGSAOKI-UHFFFAOYSA-N                                                                                                                  
6HK SMILES_CANONICAL CACTVS               3.370 "COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4cncn4C"                                                                                                
6HK SMILES           CACTVS               3.370 "COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4cncn4C"                                                                                                
6HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cncc1c2ccc3c(c2)Nc4ccc(cc4NC3=O)CC(=O)OC"                                                                                                
6HK SMILES           "OpenEye OEToolkits" 1.7.6 "Cn1cncc1c2ccc3c(c2)Nc4ccc(cc4NC3=O)CC(=O)OC"                                                                                                
# 
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 
6HK "SYSTEMATIC NAME" ACDLabs              12.01 "methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate"      
6HK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 2-[9-(3-methylimidazol-4-yl)-6-oxidanylidene-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 
6HK "Create component" 2012-07-06 RCSB 
# 
