data_4RP
# 
_chem_comp.id                                    4RP 
_chem_comp.name                                  "N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 Cl2 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-05-15 
_chem_comp.pdbx_modified_date                    2016-04-29 
_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                        350.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4RP 
_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        4ZT2 
_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 
4RP C1  C1  C  0 1 Y N N 39.034 16.035 200.480 6.413   -0.003 0.343  C1  4RP 1  
4RP C2  C2  C  0 1 Y N N 40.413 15.992 200.502 5.779   -1.201 0.067  C2  4RP 2  
4RP C3  C3  C  0 1 Y N N 41.109 14.804 200.487 4.511   -1.201 -0.488 C3  4RP 3  
4RP C4  C4  C  0 1 Y N N 40.417 13.602 200.482 3.879   -0.004 -0.766 C4  4RP 4  
4RP C5  C5  C  0 1 N N N 41.186 12.308 200.555 2.498   -0.005 -1.370 C5  4RP 5  
4RP C6  C6  C  0 1 N N N 42.438 12.455 198.450 0.133   -0.003 -0.850 C6  4RP 6  
4RP C7  C7  C  0 1 N N N 42.811 11.724 197.172 -0.882  -0.001 0.295  C7  4RP 7  
4RP N1  N1  N  0 1 N N N 42.665 13.480 195.474 -3.271  0.001  0.816  N1  4RP 8  
4RP C8  C8  C  0 1 N N N 43.556 12.555 196.152 -2.299  -0.001 -0.280 C8  4RP 9  
4RP C9  C9  C  0 1 Y N N 43.036 14.365 194.548 -4.621  0.001  0.540  C9  4RP 10 
4RP C10 C10 C  0 1 Y N N 42.882 15.986 193.071 -6.541  -0.001 -0.558 C10 4RP 11 
4RP C11 C11 C  0 1 Y N N 42.569 17.100 192.305 -7.612  -0.001 -1.438 C11 4RP 12 
4RP N2  N2  N  0 1 Y N N 42.160 15.208 193.955 -5.165  -0.002 -0.711 N2  4RP 13 
4RP C12 C12 C  0 1 Y N N 43.612 17.744 191.663 -8.894  -0.001 -0.911 C12 4RP 14 
4RP C13 C13 C  0 1 Y N N 44.893 17.247 191.808 -9.065  -0.003 0.463  C13 4RP 15 
4RP C14 C14 C  0 1 Y N N 44.182 15.560 193.191 -6.784  -0.003 0.828  C14 4RP 16 
4RP C15 C15 C  0 1 Y N N 39.024 13.621 200.471 4.512   1.194  -0.491 C15 4RP 17 
4RP N3  N3  N  0 1 Y N N 45.199 16.171 192.552 -8.035  -0.003 1.282  N3  4RP 18 
4RP CL1 CL1 CL 0 0 N N N 41.297 17.478 200.652 6.574   -2.704 0.417  CL1 4RP 19 
4RP C   C16 C  0 1 Y N N 38.358 14.833 200.476 5.777   1.195  0.068  C   4RP 20 
4RP CL  CL2 CL 0 0 N N N 36.609 14.848 200.513 6.572   2.699  0.414  CL  4RP 21 
4RP N   N4  N  0 1 N N N 41.455 11.707 199.245 1.495   -0.002 -0.297 N   4RP 22 
4RP N4  N5  N  0 1 Y N N 44.273 14.538 194.114 -5.573  -0.003 1.441  N4  4RP 23 
4RP H1  H1  H  0 1 N N N 38.503 16.976 200.466 7.403   -0.002 0.775  H1  4RP 24 
4RP H2  H2  H  0 1 N N N 42.189 14.808 200.479 4.016   -2.136 -0.703 H2  4RP 25 
4RP H3  H3  H  0 1 N N N 40.604 11.591 201.153 2.371   0.884  -1.988 H3  4RP 26 
4RP H4  H4  H  0 1 N N N 42.148 12.503 201.051 2.371   -0.896 -1.985 H4  4RP 27 
4RP H5  H5  H  0 1 N N N 43.346 12.601 199.054 -0.010  -0.894 -1.461 H5  4RP 28 
4RP H6  H6  H  0 1 N N N 42.011 13.434 198.187 -0.010  0.886  -1.464 H6  4RP 29 
4RP H7  H7  H  0 1 N N N 41.884 11.361 196.704 -0.738  -0.890 0.909  H7  4RP 30 
4RP H8  H8  H  0 1 N N N 43.445 10.867 197.442 -0.738  0.890  0.906  H8  4RP 31 
4RP H9  H9  H  0 1 N N N 42.238 14.019 196.200 -2.964  0.002  1.736  H9  4RP 32 
4RP H10 H10 H  0 1 N N N 44.011 11.885 195.408 -2.443  0.887  -0.895 H10 4RP 33 
4RP H11 H11 H  0 1 N N N 44.345 13.126 196.663 -2.443  -0.892 -0.891 H11 4RP 34 
4RP H12 H12 H  0 1 N N N 41.552 17.450 192.214 -7.452  0.001  -2.506 H12 4RP 35 
4RP H13 H13 H  0 1 N N N 41.176 15.258 194.125 -4.679  -0.002 -1.551 H13 4RP 36 
4RP H14 H14 H  0 1 N N N 43.428 18.620 191.059 -9.752  -0.001 -1.566 H14 4RP 37 
4RP H15 H15 H  0 1 N N N 45.696 17.753 191.293 -10.065 -0.003 0.871  H15 4RP 38 
4RP H16 H16 H  0 1 N N N 38.468 12.695 200.459 4.015   2.128  -0.706 H16 4RP 39 
4RP H17 H17 H  0 1 N N N 40.597 11.667 198.732 1.632   0.780  0.325  H17 4RP 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 
4RP C12 C13 DOUB Y N 1  
4RP C12 C11 SING Y N 2  
4RP C13 N3  SING Y N 3  
4RP C11 C10 DOUB Y N 4  
4RP N3  C14 DOUB Y N 5  
4RP C10 C14 SING Y N 6  
4RP C10 N2  SING Y N 7  
4RP C14 N4  SING Y N 8  
4RP N2  C9  SING Y N 9  
4RP N4  C9  DOUB Y N 10 
4RP C9  N1  SING N N 11 
4RP N1  C8  SING N N 12 
4RP C8  C7  SING N N 13 
4RP C7  C6  SING N N 14 
4RP C6  N   SING N N 15 
4RP N   C5  SING N N 16 
4RP C15 C   DOUB Y N 17 
4RP C15 C4  SING Y N 18 
4RP C   C1  SING Y N 19 
4RP C   CL  SING N N 20 
4RP C1  C2  DOUB Y N 21 
4RP C4  C3  DOUB Y N 22 
4RP C4  C5  SING N N 23 
4RP C3  C2  SING Y N 24 
4RP C2  CL1 SING N N 25 
4RP C1  H1  SING N N 26 
4RP C3  H2  SING N N 27 
4RP C5  H3  SING N N 28 
4RP C5  H4  SING N N 29 
4RP C6  H5  SING N N 30 
4RP C6  H6  SING N N 31 
4RP C7  H7  SING N N 32 
4RP C7  H8  SING N N 33 
4RP N1  H9  SING N N 34 
4RP C8  H10 SING N N 35 
4RP C8  H11 SING N N 36 
4RP C11 H12 SING N N 37 
4RP N2  H13 SING N N 38 
4RP C12 H14 SING N N 39 
4RP C13 H15 SING N N 40 
4RP C15 H16 SING N N 41 
4RP N   H17 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 
4RP SMILES           ACDLabs              12.01 "c3c(Cl)cc(CNCCCNc1nc2c(n1)nccc2)cc3Cl"                                                                                                 
4RP InChI            InChI                1.03  "InChI=1S/C16H17Cl2N5/c17-12-7-11(8-13(18)9-12)10-19-4-2-6-21-16-22-14-3-1-5-20-15(14)23-16/h1,3,5,7-9,19H,2,4,6,10H2,(H2,20,21,22,23)" 
4RP InChIKey         InChI                1.03  JOBYCWUVGFAKEK-UHFFFAOYSA-N                                                                                                             
4RP SMILES_CANONICAL CACTVS               3.385 "Clc1cc(Cl)cc(CNCCCNc2[nH]c3cccnc3n2)c1"                                                                                                
4RP SMILES           CACTVS               3.385 "Clc1cc(Cl)cc(CNCCCNc2[nH]c3cccnc3n2)c1"                                                                                                
4RP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(nc1)nc([nH]2)NCCCNCc3cc(cc(c3)Cl)Cl"                                                                                            
4RP SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(nc1)nc([nH]2)NCCCNCc3cc(cc(c3)Cl)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 
4RP "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine"               
4RP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[[3,5-bis(chloranyl)phenyl]methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-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 
4RP "Create component" 2015-05-15 RCSB 
4RP "Initial release"  2016-05-04 RCSB 
# 
