data_7LY
# 
_chem_comp.id                                    7LY 
_chem_comp.name                                  "2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-15 
_chem_comp.pdbx_modified_date                    2017-11-17 
_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                        438.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7LY 
_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        5TWY 
_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 
7LY C1  C1  C 0 1 Y N N 23.375 5.474  12.397 2.388  -2.107 -0.123 C1  7LY 1  
7LY O1  O1  O 0 1 N N N 22.800 1.741  12.778 -1.447 1.171  -0.102 O1  7LY 2  
7LY C2  C2  C 0 1 Y N N 22.659 6.572  11.920 3.181  -3.026 -0.796 C2  7LY 3  
7LY C3  C3  C 0 1 Y N N 23.329 7.634  11.333 4.558  -2.922 -0.740 C3  7LY 4  
7LY C4  C4  C 0 1 Y N N 24.711 7.653  11.205 5.140  -1.901 -0.010 C4  7LY 5  
7LY C5  C5  C 0 1 N N N 25.335 8.864  10.574 6.649  -1.788 0.053  C5  7LY 6  
7LY C6  C6  C 0 1 N N N 26.638 8.547  9.818  7.071  -0.543 -0.734 C6  7LY 7  
7LY C7  C7  C 0 1 N N N 27.571 7.853  11.983 5.662  1.099  0.467  C7  7LY 8  
7LY C8  C8  C 0 1 N N N 26.943 6.495  11.600 5.007  0.124  1.451  C8  7LY 9  
7LY N   N1  N 0 1 N N N 22.773 4.357  13.053 0.994  -2.211 -0.179 N   7LY 10 
7LY C   C9  C 0 1 N N N 21.422 4.178  13.411 0.233  -1.099 -0.155 C   7LY 11 
7LY O   O2  O 0 1 N N N 20.547 5.010  13.245 0.759  -0.002 -0.182 O   7LY 12 
7LY N1  N2  N 0 1 N N N 27.769 8.647  10.757 6.993  0.646  0.098  N1  7LY 13 
7LY C9  C10 C 0 1 Y N N 25.446 6.548  11.685 4.357  -0.989 0.656  C9  7LY 14 
7LY N2  N3  N 0 1 Y N N 18.951 -2.430 16.894 -7.488 -2.400 0.206  N2  7LY 15 
7LY C21 C11 C 0 1 Y N N 27.622 1.758  12.681 0.001  5.889  -0.188 C21 7LY 16 
7LY C10 C12 C 0 1 Y N N 24.777 5.472  12.269 2.980  -1.086 0.612  C10 7LY 17 
7LY C12 C13 C 0 1 Y N N 20.090 2.813  15.000 -1.840 -2.472 -0.065 C12 7LY 18 
7LY C13 C14 C 0 1 Y N N 19.727 1.597  15.556 -3.199 -2.578 0.001  C13 7LY 19 
7LY C14 C15 C 0 1 Y N N 20.389 0.427  15.180 -3.995 -1.430 0.032  C14 7LY 20 
7LY C15 C16 C 0 1 Y N N 21.428 0.477  14.255 -3.405 -0.169 -0.004 C15 7LY 21 
7LY C16 C17 C 0 1 Y N N 21.782 1.710  13.699 -2.028 -0.054 -0.071 C16 7LY 22 
7LY C17 C18 C 0 1 N N N 23.535 0.524  12.678 -2.319 2.303  -0.074 C17 7LY 23 
7LY C18 C19 C 0 1 Y N N 24.972 0.937  12.688 -1.500 3.568  -0.114 C18 7LY 24 
7LY C11 C20 C 0 1 Y N N 21.113 2.877  14.058 -1.234 -1.211 -0.096 C11 7LY 25 
7LY C19 C21 C 0 1 Y N N 25.579 1.302  11.490 -1.087 4.162  1.064  C19 7LY 26 
7LY C20 C22 C 0 1 Y N N 26.902 1.713  11.489 -0.332 5.319  1.027  C20 7LY 27 
7LY C22 C23 C 0 1 Y N N 27.014 1.387  13.876 -0.423 5.302  -1.366 C22 7LY 28 
7LY C23 C24 C 0 1 Y N N 25.686 0.974  13.884 -1.173 4.141  -1.329 C23 7LY 29 
7LY C24 C25 C 0 1 Y N N 19.973 -0.837 15.727 -5.471 -1.556 0.104  C24 7LY 30 
7LY C25 C26 C 0 1 Y N N 19.003 -1.054 16.706 -6.181 -2.721 0.145  C25 7LY 31 
7LY C26 C27 C 0 1 Y N N 20.466 -2.133 15.368 -6.396 -0.493 0.138  C26 7LY 32 
7LY N3  N4  N 0 1 Y N N 19.829 -3.093 16.093 -7.597 -1.004 0.197  N3  7LY 33 
7LY H1  H1  H 0 1 N N N 21.583 6.595  12.008 2.723  -3.822 -1.364 H1  7LY 34 
7LY H2  H2  H 0 1 N N N 22.758 8.473  10.964 5.178  -3.636 -1.262 H2  7LY 35 
7LY H3  H3  H 0 1 N N N 25.558 9.595  11.365 6.967  -1.692 1.091  H3  7LY 36 
7LY H4  H4  H 0 1 N N N 24.616 9.299  9.865  7.103  -2.675 -0.390 H4  7LY 37 
7LY H5  H5  H 0 1 N N N 26.588 7.528  9.407  8.097  -0.670 -1.082 H5  7LY 38 
7LY H6  H6  H 0 1 N N N 26.774 9.267  8.998  6.414  -0.422 -1.594 H6  7LY 39 
7LY H7  H7  H 0 1 N N N 28.540 7.686  12.476 5.046  1.169  -0.430 H7  7LY 40 
7LY H8  H8  H 0 1 N N N 26.899 8.391  12.668 5.733  2.082  0.930  H8  7LY 41 
7LY H9  H9  H 0 1 N N N 27.315 5.721  12.288 5.765  -0.292 2.115  H9  7LY 42 
7LY H10 H10 H 0 1 N N N 27.235 6.242  10.570 4.252  0.647  2.038  H10 7LY 43 
7LY H11 H11 H 0 1 N N N 23.389 3.606  13.288 0.575  -3.084 -0.235 H11 7LY 44 
7LY H12 H12 H 0 1 N N N 28.595 8.322  10.297 7.583  0.558  0.913  H12 7LY 45 
7LY H14 H14 H 0 1 N N N 18.339 -2.881 17.543 -8.226 -3.027 0.244  H14 7LY 46 
7LY H15 H15 H 0 1 N N N 28.653 2.081  12.677 0.587  6.795  -0.217 H15 7LY 47 
7LY H16 H16 H 0 1 N N N 25.343 4.625  12.628 2.367  -0.368 1.137  H16 7LY 48 
7LY H17 H17 H 0 1 N N N 19.577 3.715  15.299 -1.230 -3.363 -0.088 H17 7LY 49 
7LY H18 H18 H 0 1 N N N 18.929 1.554  16.283 -3.661 -3.553 0.029  H18 7LY 50 
7LY H19 H19 H 0 1 N N N 21.953 -0.423 13.971 -4.022 0.717  0.020  H19 7LY 51 
7LY H20 H20 H 0 1 N N N 23.290 0.000  11.742 -2.983 2.272  -0.938 H20 7LY 52 
7LY H21 H21 H 0 1 N N N 23.315 -0.132 13.534 -2.911 2.283  0.841  H21 7LY 53 
7LY H22 H22 H 0 1 N N N 25.021 1.265  10.566 -1.350 3.719  2.013  H22 7LY 54 
7LY H23 H23 H 0 1 N N N 27.376 1.999  10.562 -0.001 5.778  1.947  H23 7LY 55 
7LY H24 H24 H 0 1 N N N 27.574 1.420  14.799 -0.168 5.750  -2.315 H24 7LY 56 
7LY H25 H25 H 0 1 N N N 25.212 0.684  14.810 -1.497 3.678  -2.249 H25 7LY 57 
7LY H26 H26 H 0 1 N N N 18.413 -0.306 17.214 -5.770 -3.720 0.131  H26 7LY 58 
7LY H27 H27 H 0 1 N N N 21.232 -2.321 14.630 -6.155 0.559  0.118  H27 7LY 59 
# 
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 
7LY C6  C5  SING N N 1  
7LY C6  N1  SING N N 2  
7LY C5  C4  SING N N 3  
7LY N1  C7  SING N N 4  
7LY C4  C3  DOUB Y N 5  
7LY C4  C9  SING Y N 6  
7LY C3  C2  SING Y N 7  
7LY C20 C19 DOUB Y N 8  
7LY C20 C21 SING Y N 9  
7LY C19 C18 SING Y N 10 
7LY C8  C9  SING N N 11 
7LY C8  C7  SING N N 12 
7LY C9  C10 DOUB Y N 13 
7LY C2  C1  DOUB Y N 14 
7LY C10 C1  SING Y N 15 
7LY C1  N   SING N N 16 
7LY C17 C18 SING N N 17 
7LY C17 O1  SING N N 18 
7LY C21 C22 DOUB Y N 19 
7LY C18 C23 DOUB Y N 20 
7LY O1  C16 SING N N 21 
7LY N   C   SING N N 22 
7LY O   C   DOUB N N 23 
7LY C   C11 SING N N 24 
7LY C16 C11 DOUB Y N 25 
7LY C16 C15 SING Y N 26 
7LY C22 C23 SING Y N 27 
7LY C11 C12 SING Y N 28 
7LY C15 C14 DOUB Y N 29 
7LY C12 C13 DOUB Y N 30 
7LY C14 C13 SING Y N 31 
7LY C14 C24 SING N N 32 
7LY C26 C24 SING Y N 33 
7LY C26 N3  DOUB Y N 34 
7LY C24 C25 DOUB Y N 35 
7LY N3  N2  SING Y N 36 
7LY C25 N2  SING Y N 37 
7LY C2  H1  SING N N 38 
7LY C3  H2  SING N N 39 
7LY C5  H3  SING N N 40 
7LY C5  H4  SING N N 41 
7LY C6  H5  SING N N 42 
7LY C6  H6  SING N N 43 
7LY C7  H7  SING N N 44 
7LY C7  H8  SING N N 45 
7LY C8  H9  SING N N 46 
7LY C8  H10 SING N N 47 
7LY N   H11 SING N N 48 
7LY N1  H12 SING N N 49 
7LY N2  H14 SING N N 50 
7LY C21 H15 SING N N 51 
7LY C10 H16 SING N N 52 
7LY C12 H17 SING N N 53 
7LY C13 H18 SING N N 54 
7LY C15 H19 SING N N 55 
7LY C17 H20 SING N N 56 
7LY C17 H21 SING N N 57 
7LY C19 H22 SING N N 58 
7LY C20 H23 SING N N 59 
7LY C22 H24 SING N N 60 
7LY C23 H25 SING N N 61 
7LY C25 H26 SING N N 62 
7LY C26 H27 SING N N 63 
# 
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 
7LY SMILES           ACDLabs              12.01 "c5(NC(c3ccc(c1cnnc1)cc3OCc2ccccc2)=O)ccc4c(CCNCC4)c5"                                                                                                                       
7LY InChI            InChI                1.03  "InChI=1S/C27H26N4O2/c32-27(31-24-8-6-20-10-12-28-13-11-22(20)14-24)25-9-7-21(23-16-29-30-17-23)15-26(25)33-18-19-4-2-1-3-5-19/h1-9,14-17,28H,10-13,18H2,(H,29,30)(H,31,32)" 
7LY InChIKey         InChI                1.03  CZXJXUACNMVIHE-UHFFFAOYSA-N                                                                                                                                                  
7LY SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5"                                                                                                                        
7LY SMILES           CACTVS               3.385 "O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5"                                                                                                                        
7LY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COc2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]nc5"                                                                                                                    
7LY SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COc2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]nc5"                                                                                                                    
# 
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 
7LY "SYSTEMATIC NAME" ACDLabs              12.01 "2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide"            
7LY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-phenylmethoxy-4-(1~{H}-pyrazol-4-yl)-~{N}-(2,3,4,5-tetrahydro-1~{H}-3-benzazepin-7-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 
7LY "Create component" 2016-11-15 RCSB 
7LY "Initial release"  2017-11-22 RCSB 
# 
