data_5GX # _chem_comp.id 5GX _chem_comp.name "7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 Cl N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-24 _chem_comp.pdbx_modified_date 2015-08-28 _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 403.868 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5GX _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 5AAD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5GX CL CL CL 0 0 N N N -6.373 28.733 75.967 -1.397 -4.412 0.002 CL 5GX 1 5GX C02 C02 C 0 1 Y N N -5.445 30.008 76.559 0.087 -3.517 0.093 C02 5GX 2 5GX C03 C03 C 0 1 Y N N -5.252 30.146 77.916 0.087 -2.133 -0.086 C03 5GX 3 5GX C04 C04 C 0 1 Y N N -5.933 29.329 79.001 -1.171 -1.398 -0.356 C04 5GX 4 5GX C05 C05 C 0 1 Y N N -7.145 28.644 78.760 -2.230 -1.270 0.496 C05 5GX 5 5GX N06 N06 N 0 1 Y N N -7.567 28.075 79.931 -3.168 -0.529 -0.127 N06 5GX 6 5GX C07 C07 C 0 1 N N N -8.810 27.249 79.969 -4.469 -0.148 0.427 C07 5GX 7 5GX C08 C08 C 0 1 Y N N -8.528 25.792 80.328 -4.620 1.350 0.370 C08 5GX 8 5GX C09 C09 C 0 1 Y N N -7.422 25.562 81.177 -5.179 1.947 -0.745 C09 5GX 9 5GX C10 C10 C 0 1 Y N N -7.127 24.268 81.576 -5.317 3.321 -0.798 C10 5GX 10 5GX C11 C11 C 0 1 Y N N -7.933 23.183 81.131 -4.897 4.099 0.264 C11 5GX 11 5GX C12 C12 C 0 1 Y N N -9.047 23.431 80.288 -4.338 3.503 1.380 C12 5GX 12 5GX C13 C13 C 0 1 Y N N -9.347 24.750 79.880 -4.204 2.128 1.434 C13 5GX 13 5GX N14 N14 N 0 1 Y N N -6.684 28.446 80.975 -2.684 -0.187 -1.395 N14 5GX 14 5GX C15 C15 C 0 1 Y N N -5.669 29.261 80.385 -1.490 -0.697 -1.536 C15 5GX 15 5GX C16 C16 C 0 1 Y N N -4.471 31.270 78.388 1.321 -1.457 -0.001 C16 5GX 16 5GX N17 N17 N 0 1 Y N N -4.117 31.692 79.728 1.684 -0.158 -0.118 N17 5GX 17 5GX C18 C18 C 0 1 Y N N -3.359 32.771 79.551 2.980 -0.050 0.049 C18 5GX 18 5GX C19 C19 C 0 1 Y N N -2.733 33.578 80.625 3.743 1.215 -0.007 C19 5GX 19 5GX C20 C20 C 0 1 Y N N -1.873 34.651 80.268 5.102 1.357 0.164 C20 5GX 20 5GX N21 N21 N 0 1 Y N N -1.478 35.166 81.387 5.390 2.666 0.035 N21 5GX 21 5GX C22 C22 C 0 1 N N N -0.582 36.285 81.451 6.722 3.266 0.144 C22 5GX 22 5GX N23 N23 N 0 1 Y N N -2.059 34.449 82.528 4.199 3.356 -0.220 N23 5GX 23 5GX C24 C24 C 0 1 Y N N -2.833 33.474 82.021 3.214 2.500 -0.253 C24 5GX 24 5GX C25 C25 C 0 1 N N N -3.629 32.504 82.780 1.765 2.827 -0.506 C25 5GX 25 5GX N26 N26 N 0 1 Y N N -3.180 33.080 78.135 3.521 -1.287 0.284 N26 5GX 26 5GX C27 C27 C 0 1 Y N N -3.876 32.145 77.409 2.485 -2.199 0.257 C27 5GX 27 5GX N28 N28 N 0 1 Y N N -4.035 31.975 76.091 2.422 -3.512 0.417 N28 5GX 28 5GX C29 C29 C 0 1 Y N N -4.816 30.929 75.611 1.281 -4.168 0.349 C29 5GX 29 5GX H29 H29 H 0 1 N N N -4.957 30.798 74.548 1.278 -5.239 0.491 H29 5GX 30 5GX H05 H05 H 0 1 N N N -7.654 28.580 77.810 -2.304 -1.687 1.490 H05 5GX 31 5GX H15 H15 H 0 1 N N N -4.850 29.737 80.904 -0.858 -0.601 -2.407 H15 5GX 32 5GX H071 H071 H 0 0 N N N -9.493 27.672 80.720 -5.263 -0.615 -0.155 H071 5GX 33 5GX H072 H072 H 0 0 N N N -9.288 27.283 78.979 -4.535 -0.480 1.463 H072 5GX 34 5GX H09 H09 H 0 1 N N N -6.812 26.388 81.512 -5.508 1.339 -1.575 H09 5GX 35 5GX H13 H13 H 0 1 N N N -10.191 24.950 79.236 -3.771 1.662 2.307 H13 5GX 36 5GX H10 H10 H 0 1 N N N -6.284 24.083 82.226 -5.754 3.787 -1.669 H10 5GX 37 5GX H11 H11 H 0 1 N N N -7.697 22.174 81.434 -5.004 5.173 0.223 H11 5GX 38 5GX H12 H12 H 0 1 N N N -9.667 22.610 79.958 -4.010 4.111 2.209 H12 5GX 39 5GX H26 H26 H 0 1 N N N -2.646 33.838 77.761 4.457 -1.485 0.440 H26 5GX 40 5GX H20 H20 H 0 1 N N N -1.605 34.970 79.271 5.808 0.565 0.365 H20 5GX 41 5GX H221 H221 H 0 0 N N N -0.385 36.538 82.503 7.193 3.284 -0.839 H221 5GX 42 5GX H222 H222 H 0 0 N N N 0.364 36.026 80.953 6.632 4.284 0.523 H222 5GX 43 5GX H223 H223 H 0 0 N N N -1.038 37.149 80.945 7.332 2.676 0.828 H223 5GX 44 5GX H251 H251 H 0 0 N N N -3.503 32.688 83.857 1.270 3.039 0.442 H251 5GX 45 5GX H252 H252 H 0 0 N N N -4.690 32.611 82.512 1.698 3.701 -1.155 H252 5GX 46 5GX H253 H253 H 0 0 N N N -3.291 31.485 82.540 1.280 1.979 -0.988 H253 5GX 47 # 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 5GX CL C02 SING N N 1 5GX C02 C03 SING Y N 2 5GX C02 C29 DOUB Y N 3 5GX C03 C04 SING N N 4 5GX C03 C16 DOUB Y N 5 5GX C04 C05 DOUB Y N 6 5GX C04 C15 SING Y N 7 5GX C05 N06 SING Y N 8 5GX N06 C07 SING N N 9 5GX N06 N14 SING Y N 10 5GX C07 C08 SING N N 11 5GX C08 C09 SING Y N 12 5GX C08 C13 DOUB Y N 13 5GX C09 C10 DOUB Y N 14 5GX C10 C11 SING Y N 15 5GX C11 C12 DOUB Y N 16 5GX C12 C13 SING Y N 17 5GX N14 C15 DOUB Y N 18 5GX C16 N17 SING Y N 19 5GX C16 C27 SING Y N 20 5GX N17 C18 DOUB Y N 21 5GX C18 C19 SING N N 22 5GX C18 N26 SING Y N 23 5GX C19 C20 DOUB Y N 24 5GX C19 C24 SING Y N 25 5GX C20 N21 SING Y N 26 5GX N21 C22 SING N N 27 5GX N21 N23 SING Y N 28 5GX N23 C24 DOUB Y N 29 5GX C24 C25 SING N N 30 5GX N26 C27 SING Y N 31 5GX C27 N28 DOUB Y N 32 5GX N28 C29 SING Y N 33 5GX C29 H29 SING N N 34 5GX C05 H05 SING N N 35 5GX C15 H15 SING N N 36 5GX C07 H071 SING N N 37 5GX C07 H072 SING N N 38 5GX C09 H09 SING N N 39 5GX C13 H13 SING N N 40 5GX C10 H10 SING N N 41 5GX C11 H11 SING N N 42 5GX C12 H12 SING N N 43 5GX N26 H26 SING N N 44 5GX C20 H20 SING N N 45 5GX C22 H221 SING N N 46 5GX C22 H222 SING N N 47 5GX C22 H223 SING N N 48 5GX C25 H251 SING N N 49 5GX C25 H252 SING N N 50 5GX C25 H253 SING N N 51 # 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 5GX InChI InChI 1.03 "InChI=1S/C21H18ClN7/c1-13-16(12-28(2)27-13)20-25-19-18(17(22)9-23-21(19)26-20)15-8-24-29(11-15)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,23,25,26)" 5GX InChIKey InChI 1.03 IDYBEIZHMAGVLB-UHFFFAOYSA-N 5GX SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2" 5GX SMILES CACTVS 3.385 "Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2" 5GX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5ccccc5" 5GX SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5ccccc5" # 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 5GX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-7-[1-(phenylmethyl)pyrazol-4-yl]-3H-imidazo[4,5-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5GX "Create component" 2015-07-24 EBI 5GX "Initial release" 2015-09-02 RCSB #