data_N93
# 
_chem_comp.id                                    N93 
_chem_comp.name                                  "5-chloro-N-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-N-methyl-3H-imidazo[4,5-b]pyridin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 Cl3 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-04 
_chem_comp.pdbx_modified_date                    2017-01-20 
_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                        384.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N93 
_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        5J59 
_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 
N93 CL2 CL1 CL 0 0 N N N -45.014 17.847 16.551 6.594  -3.093 -0.024 CL2 N93 1  
N93 C14 C1  C  0 1 Y N N -44.196 16.793 15.453 5.979  -1.471 0.043  C14 N93 2  
N93 C13 C2  C  0 1 Y N N -42.859 16.945 15.256 6.831  -0.437 0.400  C13 N93 3  
N93 C12 C3  C  0 1 Y N N -42.243 16.060 14.401 6.343  0.859  0.454  C12 N93 4  
N93 N3  N1  N  0 1 Y N N -44.949 15.870 14.890 4.715  -1.247 -0.252 N3  N93 5  
N93 C15 C4  C  0 1 Y N N -44.304 15.035 14.079 4.198  -0.020 -0.214 C15 N93 6  
N93 C11 C5  C  0 1 Y N N -43.009 15.067 13.799 5.007  1.072  0.146  C11 N93 7  
N93 N2  N2  N  0 1 Y N N -42.690 14.159 12.816 4.195  2.192  0.092  N2  N93 8  
N93 N4  N3  N  0 1 Y N N -44.840 14.091 13.261 2.959  0.472  -0.465 N4  N93 9  
N93 C10 C6  C  0 1 Y N N -43.831 13.594 12.523 2.954  1.771  -0.286 C10 N93 10 
N93 N   N4  N  0 1 N N N -44.048 12.648 11.655 1.858  2.588  -0.454 N   N93 11 
N93 C   C7  C  0 1 N N N -45.374 12.089 11.491 1.977  4.030  -0.223 C   N93 12 
N93 C1  C8  C  0 1 N N N -42.973 12.051 10.865 0.573  2.016  -0.864 C1  N93 13 
N93 C2  C9  C  0 1 N N N -42.830 12.573 9.451  -0.230 1.625  0.377  C2  N93 14 
N93 N1  N5  N  0 1 N N N -41.678 11.921 8.819  -1.518 1.051  -0.034 N1  N93 15 
N93 C3  C10 C  0 1 N N N -41.414 12.342 7.436  -2.319 0.662  1.135  C3  N93 16 
N93 C4  C11 C  0 1 Y N N -40.621 13.621 7.301  -3.630 0.079  0.675  C4  N93 17 
N93 C9  C12 C  0 1 Y N N -41.298 14.818 7.169  -4.723 0.903  0.482  C9  N93 18 
N93 C8  C13 C  0 1 Y N N -40.593 15.987 7.072  -5.926 0.369  0.055  C8  N93 19 
N93 CL1 CL2 CL 0 0 N N N -41.458 17.462 6.937  -7.298 1.404  -0.186 CL1 N93 20 
N93 C7  C14 C  0 1 Y N N -39.223 16.027 7.084  -6.034 -0.989 -0.181 C7  N93 21 
N93 C6  C15 C  0 1 Y N N -38.562 14.834 7.190  -4.939 -1.814 0.011  C6  N93 22 
N93 CL  CL3 CL 0 0 N N N -36.823 14.843 7.116  -5.074 -3.519 -0.285 CL  N93 23 
N93 C5  C16 C  0 1 Y N N -39.230 13.634 7.309  -3.738 -1.278 0.439  C5  N93 24 
N93 H1  H1  H  0 1 N N N -42.303 17.728 15.750 7.865  -0.639 0.633  H1  N93 25 
N93 H2  H2  H  0 1 N N N -41.184 16.135 14.201 6.986  1.682  0.729  H2  N93 26 
N93 H3  H3  H  0 1 N N N -41.792 13.974 12.417 4.459  3.105  0.287  H3  N93 27 
N93 H5  H5  H  0 1 N N N -46.082 12.627 12.139 2.261  4.525  -1.153 H5  N93 28 
N93 H6  H6  H  0 1 N N N -45.687 12.191 10.441 1.021  4.423  0.120  H6  N93 29 
N93 H7  H7  H  0 1 N N N -45.360 11.025 11.768 2.740  4.215  0.534  H7  N93 30 
N93 H8  H8  H  0 1 N N N -43.156 10.968 10.809 0.015  2.753  -1.441 H8  N93 31 
N93 H9  H9  H  0 1 N N N -42.025 12.235 11.391 0.749  1.132  -1.477 H9  N93 32 
N93 H10 H10 H  0 1 N N N -42.672 13.661 9.473  0.328  0.887  0.954  H10 N93 33 
N93 H11 H11 H  0 1 N N N -43.742 12.346 8.880  -0.405 2.509  0.990  H11 N93 34 
N93 H12 H12 H  0 1 N N N -41.841 10.934 8.818  -1.383 0.268  -0.656 H12 N93 35 
N93 H14 H14 H  0 1 N N N -42.381 12.485 6.932  -1.775 -0.081 1.717  H14 N93 36 
N93 H15 H15 H  0 1 N N N -40.854 11.538 6.935  -2.509 1.540  1.753  H15 N93 37 
N93 H16 H16 H  0 1 N N N -42.378 14.831 7.143  -4.639 1.964  0.667  H16 N93 38 
N93 H17 H17 H  0 1 N N N -38.687 16.962 7.013  -6.972 -1.407 -0.514 H17 N93 39 
N93 H18 H18 H  0 1 N N N -38.678 12.711 7.408  -2.882 -1.921 0.585  H18 N93 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 
N93 CL1 C8  SING N N 1  
N93 C8  C7  DOUB Y N 2  
N93 C8  C9  SING Y N 3  
N93 C7  C6  SING Y N 4  
N93 CL  C6  SING N N 5  
N93 C9  C4  DOUB Y N 6  
N93 C6  C5  DOUB Y N 7  
N93 C4  C5  SING Y N 8  
N93 C4  C3  SING N N 9  
N93 C3  N1  SING N N 10 
N93 N1  C2  SING N N 11 
N93 C2  C1  SING N N 12 
N93 C1  N   SING N N 13 
N93 C   N   SING N N 14 
N93 N   C10 SING N N 15 
N93 C10 N2  SING Y N 16 
N93 C10 N4  DOUB Y N 17 
N93 N2  C11 SING Y N 18 
N93 N4  C15 SING Y N 19 
N93 C11 C15 DOUB Y N 20 
N93 C11 C12 SING Y N 21 
N93 C15 N3  SING Y N 22 
N93 C12 C13 DOUB Y N 23 
N93 N3  C14 DOUB Y N 24 
N93 C13 C14 SING Y N 25 
N93 C14 CL2 SING N N 26 
N93 C13 H1  SING N N 27 
N93 C12 H2  SING N N 28 
N93 N2  H3  SING N N 29 
N93 C   H5  SING N N 30 
N93 C   H6  SING N N 31 
N93 C   H7  SING N N 32 
N93 C1  H8  SING N N 33 
N93 C1  H9  SING N N 34 
N93 C2  H10 SING N N 35 
N93 C2  H11 SING N N 36 
N93 N1  H12 SING N N 37 
N93 C3  H14 SING N N 38 
N93 C3  H15 SING N N 39 
N93 C9  H16 SING N N 40 
N93 C7  H17 SING N N 41 
N93 C5  H18 SING N N 42 
# 
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 
N93 SMILES           ACDLabs              12.01 "Clc1ccc2c(n1)nc(n2)N(C)CCNCc3cc(cc(c3)Cl)Cl"                                                                                         
N93 InChI            InChI                1.03  "InChI=1S/C16H16Cl3N5/c1-24(16-21-13-2-3-14(19)22-15(13)23-16)5-4-20-9-10-6-11(17)8-12(18)7-10/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,22,23)" 
N93 InChIKey         InChI                1.03  RQBUPIVTKWJGSG-UHFFFAOYSA-N                                                                                                           
N93 SMILES_CANONICAL CACTVS               3.385 "CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3ccc(Cl)nc3n2"                                                                                        
N93 SMILES           CACTVS               3.385 "CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3ccc(Cl)nc3n2"                                                                                        
N93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n2)Cl"                                                                                        
N93 SMILES           "OpenEye OEToolkits" 2.0.4 "CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n2)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 
N93 "SYSTEMATIC NAME" ACDLabs              12.01 "N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(3,5-dichlorophenyl)methyl]-N~1~-methylethane-1,2-diamine"                
N93 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[[3,5-bis(chloranyl)phenyl]methyl]-~{N}'-(5-chloranyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)-~{N}'-methyl-ethane-1,2-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N93 "Create component" 2016-04-04 RCSB 
N93 "Initial release"  2017-01-25 RCSB 
# 
