data_IO4
# 
_chem_comp.id                                    IO4 
_chem_comp.name                                  "(8S)-N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H13 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-26 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        348.786 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IO4 
_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        5SFP 
_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 
IO4 C10  C1  C  0 1 N N N 13.209 36.742 -13.424 1.799  -0.316 0.251  C10  IO4 1  
IO4 C13  C2  C  0 1 Y N N 8.957  35.549 -7.600  -5.539 0.330  0.010  C13  IO4 2  
IO4 C15  C3  C  0 1 Y N N 9.060  33.895 -5.856  -7.205 2.007  0.425  C15  IO4 3  
IO4 C16  C4  C  0 1 Y N N 7.894  34.428 -5.327  -8.195 1.106  0.080  C16  IO4 4  
IO4 C17  C5  C  0 1 Y N N 7.257  35.512 -5.917  -7.864 -0.182 -0.301 C17  IO4 5  
IO4 C18  C6  C  0 1 Y N N 7.786  36.096 -7.057  -6.541 -0.574 -0.337 C18  IO4 6  
IO4 C19  C7  C  0 1 Y N N 15.028 37.931 -14.667 4.106  -0.866 0.118  C19  IO4 7  
IO4 C20  C8  C  0 1 Y N N 15.864 39.070 -14.696 5.066  -1.775 0.560  C20  IO4 8  
IO4 C21  C9  C  0 1 Y N N 16.931 39.141 -15.578 6.385  -1.377 0.628  C21  IO4 9  
IO4 C23  C10 C  0 1 Y N N 16.389 37.056 -16.411 5.862  0.735  -0.141 C23  IO4 10 
IO4 C24  C11 C  0 1 Y N N 15.306 36.908 -15.564 4.523  0.415  -0.238 C24  IO4 11 
IO4 C1   C12 C  0 1 Y N N 12.132 36.994 -12.447 0.382  -0.673 0.050  C1   IO4 12 
IO4 C2   C13 C  0 1 Y N N 11.364 38.200 -12.464 0.035  -1.980 -0.377 C2   IO4 13 
IO4 C3   C14 C  0 1 Y N N 10.391 38.429 -11.530 -1.272 -2.299 -0.553 C3   IO4 14 
IO4 C4   C15 C  0 1 Y N N 11.924 36.083 -11.469 -0.594 0.254  0.280  C4   IO4 15 
IO4 N5   N1  N  0 1 Y N N 10.961 36.301 -10.533 -1.905 -0.064 0.105  N5   IO4 16 
IO4 C6   C16 C  0 1 Y N N 10.181 37.448 -10.532 -2.263 -1.324 -0.308 C6   IO4 17 
IO4 C7   C17 C  0 1 Y N N 9.310  37.354 -9.442  -3.645 -1.349 -0.398 C7   IO4 18 
IO4 C8   C18 C  0 1 Y N N 9.583  36.122 -8.814  -4.114 -0.085 -0.034 C8   IO4 19 
IO4 N9   N2  N  0 1 Y N N 10.556 35.503 -9.455  -3.080 0.681  0.268  N9   IO4 20 
IO4 O11  O1  O  0 1 N N N 13.434 35.603 -13.805 2.097  0.803  0.622  O11  IO4 21 
IO4 N12  N3  N  0 1 N N N 13.939 37.843 -13.779 2.763  -1.232 0.029  N12  IO4 22 
IO4 C14  C19 C  0 1 Y N N 9.590  34.455 -7.002  -5.879 1.626  0.392  C14  IO4 23 
IO4 N22  N4  N  0 1 Y N N 17.175 38.135 -16.405 6.742  -0.154 0.282  N22  IO4 24 
IO4 CL25 CL1 CL 0 0 N N N 16.662 35.753 -17.519 6.397  2.327  -0.581 CL25 IO4 25 
IO4 H1   H1  H  0 1 N N N 9.546  33.056 -5.380  -7.469 3.012  0.722  H1   IO4 26 
IO4 H2   H2  H  0 1 N N N 7.471  33.990 -4.435  -9.232 1.409  0.108  H2   IO4 27 
IO4 H3   H3  H  0 1 N N N 6.346  35.901 -5.486  -8.641 -0.882 -0.569 H3   IO4 28 
IO4 H4   H4  H  0 1 N N N 7.309  36.950 -7.515  -6.283 -1.580 -0.635 H4   IO4 29 
IO4 H5   H5  H  0 1 N N N 15.670 39.893 -14.024 4.782  -2.777 0.845  H5   IO4 30 
IO4 H6   H6  H  0 1 N N N 17.563 40.016 -15.591 7.136  -2.075 0.969  H6   IO4 31 
IO4 H7   H7  H  0 1 N N N 14.692 36.020 -15.599 3.808  1.147  -0.585 H7   IO4 32 
IO4 H8   H8  H  0 1 N N N 11.555 38.941 -13.226 0.804  -2.715 -0.560 H8   IO4 33 
IO4 H9   H9  H  0 1 N N N 9.800  39.333 -11.554 -1.552 -3.290 -0.878 H9   IO4 34 
IO4 H10  H10 H  0 1 N N N 12.521 35.184 -11.431 -0.322 1.247  0.605  H10  IO4 35 
IO4 H11  H11 H  0 1 N N N 8.572  38.083 -9.140  -4.249 -2.193 -0.697 H11  IO4 36 
IO4 H12  H12 H  0 1 N N N 13.661 38.702 -13.349 2.522  -2.145 -0.192 H12  IO4 37 
IO4 H13  H13 H  0 1 N N N 10.492 34.049 -7.435  -5.106 2.330  0.663  H13  IO4 38 
# 
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 
IO4 C1  C2   SING Y N 1  
IO4 C1  C4   DOUB Y N 2  
IO4 C1  C10  SING N N 3  
IO4 C2  C3   DOUB Y N 4  
IO4 C3  C6   SING Y N 5  
IO4 C4  N5   SING Y N 6  
IO4 N5  N9   SING Y N 7  
IO4 N5  C6   SING Y N 8  
IO4 C6  C7   DOUB Y N 9  
IO4 C7  C8   SING Y N 10 
IO4 C8  C13  SING N N 11 
IO4 C8  N9   DOUB Y N 12 
IO4 C10 N12  SING N N 13 
IO4 C10 O11  DOUB N N 14 
IO4 N12 C19  SING N N 15 
IO4 C13 C14  DOUB Y N 16 
IO4 C13 C18  SING Y N 17 
IO4 C14 C15  SING Y N 18 
IO4 C15 C16  DOUB Y N 19 
IO4 C16 C17  SING Y N 20 
IO4 C17 C18  DOUB Y N 21 
IO4 C19 C20  DOUB Y N 22 
IO4 C19 C24  SING Y N 23 
IO4 C20 C21  SING Y N 24 
IO4 C21 N22  DOUB Y N 25 
IO4 N22 C23  SING Y N 26 
IO4 C23 C24  DOUB Y N 27 
IO4 C23 CL25 SING N N 28 
IO4 C15 H1   SING N N 29 
IO4 C16 H2   SING N N 30 
IO4 C17 H3   SING N N 31 
IO4 C18 H4   SING N N 32 
IO4 C20 H5   SING N N 33 
IO4 C21 H6   SING N N 34 
IO4 C24 H7   SING N N 35 
IO4 C2  H8   SING N N 36 
IO4 C3  H9   SING N N 37 
IO4 C4  H10  SING N N 38 
IO4 C7  H11  SING N N 39 
IO4 N12 H12  SING N N 40 
IO4 C14 H13  SING N N 41 
# 
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 
IO4 SMILES           ACDLabs              12.01 "Clc1nccc(c1)NC(=O)c1cn2nc(cc2cc1)c1ccccc1"                                                                               
IO4 InChI            InChI                1.03  "InChI=1S/C19H13ClN4O/c20-18-10-15(8-9-21-18)22-19(25)14-6-7-16-11-17(23-24(16)12-14)13-4-2-1-3-5-13/h1-12H,(H,21,22,25)" 
IO4 InChIKey         InChI                1.03  DPLIZFKHTDLAGO-UHFFFAOYSA-N                                                                                               
IO4 SMILES_CANONICAL CACTVS               3.385 "Clc1cc(NC(=O)c2ccc3cc(nn3c2)c4ccccc4)ccn1"                                                                               
IO4 SMILES           CACTVS               3.385 "Clc1cc(NC(=O)c2ccc3cc(nn3c2)c4ccccc4)ccn1"                                                                               
IO4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc3ccc(cn3n2)C(=O)Nc4ccnc(c4)Cl"                                                                             
IO4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc3ccc(cn3n2)C(=O)Nc4ccnc(c4)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 
IO4 "SYSTEMATIC NAME" ACDLabs              12.01 "(8S)-N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide"   
IO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-chloranylpyridin-4-yl)-2-phenyl-pyrazolo[1,5-a]pyridine-6-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IO4 "Create component" 2022-01-26 RCSB 
IO4 "Initial release"  2022-10-12 RCSB 
# 
