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 #