data_9ZS
# 
_chem_comp.id                                    9ZS 
_chem_comp.name                                  "N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 Cl2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-29 
_chem_comp.pdbx_modified_date                    2017-09-01 
_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                        347.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9ZS 
_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        5WAL 
_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 
9ZS C4   C1  C  0 1 Y N N -6.608  6.528  16.107 -2.677 -0.446 0.000  C4   9ZS 1  
9ZS C5   C2  C  0 1 Y N N -7.199  5.254  16.177 -2.652 -1.836 0.132  C5   9ZS 2  
9ZS C6   C3  C  0 1 Y N N -6.414  4.100  16.261 -3.833 -2.552 0.088  C6   9ZS 3  
9ZS C11  C4  C  0 1 Y N N -8.857  9.198  15.071 0.003  2.018  0.135  C11  9ZS 4  
9ZS C8   C5  C  0 1 Y N N -7.467  7.732  15.971 -1.418 0.327  0.046  C8   9ZS 5  
9ZS C12  C6  C  0 1 Y N N -9.734  9.979  14.316 0.728  3.205  0.188  C12  9ZS 6  
9ZS C13  C7  C  0 1 Y N N -10.355 11.060 14.908 2.094  3.150  0.201  C13  9ZS 7  
9ZS C3   C8  C  0 1 Y N N -5.206  6.612  16.096 -3.897 0.210  -0.181 C3   9ZS 8  
9ZS C1   C9  C  0 1 Y N N -5.026  4.202  16.249 -5.038 -1.895 -0.087 C1   9ZS 9  
9ZS C2   C10 C  0 1 Y N N -4.427  5.462  16.181 -5.069 -0.519 -0.229 C2   9ZS 10 
9ZS CL7  CL1 CL 0 0 N N N -8.919  5.118  16.171 -1.141 -2.662 0.350  CL7  9ZS 11 
9ZS N9   N1  N  0 1 Y N N -8.133  8.058  14.818 -1.333 1.694  0.102  N9   9ZS 12 
9ZS N14  N2  N  0 1 Y N N -10.087 11.404 16.165 2.740  1.995  0.165  N14  9ZS 13 
9ZS C15  C11 C  0 1 Y N N -9.224  10.731 16.926 2.110  0.835  0.114  C15  9ZS 14 
9ZS C16  C12 C  0 1 Y N N -8.590  9.565  16.416 0.706  0.799  0.097  C16  9ZS 15 
9ZS N17  N3  N  0 1 Y N N -7.724  8.637  16.895 -0.214 -0.191 0.049  N17  9ZS 16 
9ZS N18  N4  N  0 1 N N N -9.055  11.240 18.214 2.837  -0.352 0.077  N18  9ZS 17 
9ZS C19  C13 C  0 1 N N N -7.913  11.395 18.927 4.184  -0.317 0.093  C19  9ZS 18 
9ZS O20  O1  O  0 1 N N N -6.825  10.991 18.543 4.763  0.747  0.139  O20  9ZS 19 
9ZS C21  C14 C  0 1 N N N -8.079  12.068 20.271 4.971  -1.602 0.052  C21  9ZS 20 
9ZS C22  C15 C  0 1 N N N -7.057  11.837 21.387 5.776  -1.898 -1.215 C22  9ZS 21 
9ZS C23  C16 C  0 1 N N N -7.111  13.180 20.658 6.497  -1.496 0.073  C23  9ZS 22 
9ZS CL24 CL2 CL 0 0 N N N -4.457  8.159  15.988 -3.940 1.938  -0.345 CL24 9ZS 23 
9ZS H1   H1  H  0 1 N N N -6.884  3.131  16.335 -3.815 -3.627 0.189  H1   9ZS 24 
9ZS H2   H2  H  0 1 N N N -9.924  9.740  13.280 0.219  4.157  0.218  H2   9ZS 25 
9ZS H3   H3  H  0 1 N N N -11.071 11.637 14.341 2.659  4.069  0.242  H3   9ZS 26 
9ZS H4   H4  H  0 1 N N N -4.416  3.312  16.292 -5.958 -2.460 -0.121 H4   9ZS 27 
9ZS H5   H5  H  0 1 N N N -3.350  5.544  16.195 -6.013 -0.013 -0.369 H5   9ZS 28 
9ZS H6   H6  H  0 1 N N N -8.098  7.558  13.952 -2.076 2.317  0.116  H6   9ZS 29 
9ZS H8   H8  H  0 1 N N N -9.893  11.531 18.675 2.374  -1.204 0.039  H8   9ZS 30 
9ZS H9   H9  H  0 1 N N N -9.117  12.209 20.607 4.518  -2.447 0.570  H9   9ZS 31 
9ZS H10  H10 H  0 1 N N N -7.390  11.764 22.433 5.852  -2.938 -1.531 H10  9ZS 32 
9ZS H11  H11 H  0 1 N N N -6.209  11.156 21.224 5.735  -1.164 -2.020 H11  9ZS 33 
9ZS H12  H12 H  0 1 N N N -6.300  13.466 19.972 6.932  -0.498 0.116  H12  9ZS 34 
9ZS H13  H13 H  0 1 N N N -7.482  14.074 21.180 7.049  -2.272 0.604  H13  9ZS 35 
# 
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 
9ZS C12  C13 DOUB Y N 1  
9ZS C12  C11 SING Y N 2  
9ZS N9   C11 SING Y N 3  
9ZS N9   C8  SING Y N 4  
9ZS C13  N14 SING Y N 5  
9ZS C11  C16 DOUB Y N 6  
9ZS C8   C4  SING N N 7  
9ZS C8   N17 DOUB Y N 8  
9ZS CL24 C3  SING N N 9  
9ZS C3   C4  DOUB Y N 10 
9ZS C3   C2  SING Y N 11 
9ZS C4   C5  SING Y N 12 
9ZS N14  C15 DOUB Y N 13 
9ZS CL7  C5  SING N N 14 
9ZS C5   C6  DOUB Y N 15 
9ZS C2   C1  DOUB Y N 16 
9ZS C1   C6  SING Y N 17 
9ZS C16  N17 SING Y N 18 
9ZS C16  C15 SING Y N 19 
9ZS C15  N18 SING N N 20 
9ZS N18  C19 SING N N 21 
9ZS O20  C19 DOUB N N 22 
9ZS C19  C21 SING N N 23 
9ZS C21  C23 SING N N 24 
9ZS C21  C22 SING N N 25 
9ZS C23  C22 SING N N 26 
9ZS C6   H1  SING N N 27 
9ZS C12  H2  SING N N 28 
9ZS C13  H3  SING N N 29 
9ZS C1   H4  SING N N 30 
9ZS C2   H5  SING N N 31 
9ZS N9   H6  SING N N 32 
9ZS N18  H8  SING N N 33 
9ZS C21  H9  SING N N 34 
9ZS C22  H10 SING N N 35 
9ZS C22  H11 SING N N 36 
9ZS C23  H12 SING N N 37 
9ZS C23  H13 SING N N 38 
# 
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 
9ZS SMILES           ACDLabs              12.01 "c1(c(cccc1Cl)Cl)c4nc3c(ccnc3NC(C2CC2)=O)n4"                                                                                         
9ZS InChI            InChI                1.03  "InChI=1S/C16H12Cl2N4O/c17-9-2-1-3-10(18)12(9)14-20-11-6-7-19-15(13(11)21-14)22-16(23)8-4-5-8/h1-3,6-8H,4-5H2,(H,20,21)(H,19,22,23)" 
9ZS InChIKey         InChI                1.03  OFPQQEBBZKPLFE-UHFFFAOYSA-N                                                                                                          
9ZS SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(Cl)c1c2[nH]c3ccnc(NC(=O)C4CC4)c3n2"                                                                                        
9ZS SMILES           CACTVS               3.385 "Clc1cccc(Cl)c1c2[nH]c3ccnc(NC(=O)C4CC4)c3n2"                                                                                        
9ZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)c2[nH]c3ccnc(c3n2)NC(=O)C4CC4)Cl"                                                                                    
9ZS SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)c2[nH]c3ccnc(c3n2)NC(=O)C4CC4)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 
9ZS "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide"             
9ZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[2,6-bis(chloranyl)phenyl]-1~{H}-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9ZS "Create component" 2017-06-29 RCSB 
9ZS "Initial release"  2017-09-06 RCSB 
# 
