data_3H8 # _chem_comp.id 3H8 _chem_comp.name "3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 Cl N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-19 _chem_comp.pdbx_modified_date 2015-02-06 _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 446.889 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3H8 _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 4W4V _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 3H8 C10 C1 C 0 1 Y N N 76.541 76.687 29.753 2.805 -3.231 -0.242 C10 3H8 1 3H8 C18 C2 C 0 1 N N N 72.879 81.885 33.019 -4.506 -0.120 -0.334 C18 3H8 2 3H8 C11 C3 C 0 1 Y N N 75.522 77.460 30.296 1.517 -2.730 -0.277 C11 3H8 3 3H8 C12 C4 C 0 1 Y N N 74.955 77.098 31.511 1.295 -1.363 -0.157 C12 3H8 4 3H8 C13 C5 C 0 1 Y N N 75.398 75.967 32.174 2.365 -0.498 -0.001 C13 3H8 5 3H8 C16 C6 C 0 1 Y N N 72.817 79.459 32.958 -2.201 -0.735 -0.267 C16 3H8 6 3H8 C15 C7 C 0 1 Y N N 74.078 79.081 32.527 -1.155 -1.599 -0.248 C15 3H8 7 3H8 C23 C8 C 0 1 Y N N 71.084 82.657 37.028 -7.536 2.770 -0.784 C23 3H8 8 3H8 C24 C9 C 0 1 Y N N 69.975 83.503 36.973 -8.734 2.507 -0.147 C24 3H8 9 3H8 C22 C10 C 0 1 Y N N 71.913 82.525 35.926 -6.566 1.790 -0.867 C22 3H8 10 3H8 C21 C11 C 0 1 Y N N 71.645 83.243 34.746 -6.792 0.541 -0.303 C21 3H8 11 3H8 C26 C12 C 0 1 Y N N 70.550 84.088 34.697 -7.995 0.282 0.342 C26 3H8 12 3H8 C31 C13 C 0 1 Y N N 77.861 70.794 35.311 8.177 2.319 1.047 C31 3H8 13 3H8 C30 C14 C 0 1 Y N N 77.543 71.962 34.629 7.077 1.488 1.009 C30 3H8 14 3H8 N32 N1 N 0 1 Y N N 77.027 69.737 35.271 9.291 1.997 0.415 N32 3H8 15 3H8 C28 C15 C 0 1 Y N N 71.968 78.400 32.711 -1.683 0.568 -0.229 C28 3H8 16 3H8 C01 C16 C 0 1 N N N 74.991 68.613 34.557 10.700 0.560 -0.972 C01 3H8 17 3H8 C02 C17 C 0 1 Y N N 75.880 69.792 34.576 9.404 0.876 -0.271 C02 3H8 18 3H8 C03 C18 C 0 1 Y N N 75.519 70.940 33.876 8.351 -0.012 -0.354 C03 3H8 19 3H8 C04 C19 C 0 1 Y N N 76.365 72.041 33.896 7.156 0.292 0.295 C04 3H8 20 3H8 N05 N2 N 0 1 N N N 75.983 73.220 33.181 6.068 -0.578 0.236 N05 3H8 21 3H8 C06 C20 C 0 1 N N N 76.893 73.970 32.351 4.813 -0.087 0.201 C06 3H8 22 3H8 O07 O1 O 0 1 N N N 78.059 73.617 32.226 4.625 1.109 0.306 O07 3H8 23 3H8 C08 C21 C 0 1 Y N N 76.420 75.188 31.631 3.665 -1.004 0.035 C08 3H8 24 3H8 C09 C22 C 0 1 Y N N 76.986 75.557 30.416 3.878 -2.378 -0.087 C09 3H8 25 3H8 N14 N3 N 0 1 Y N N 73.973 77.835 32.034 -0.013 -0.860 -0.195 N14 3H8 26 3H8 N17 N4 N 0 1 N N N 72.444 80.639 33.531 -3.564 -1.084 -0.320 N17 3H8 27 3H8 O19 O2 O 0 1 N N N 73.609 81.921 32.045 -4.180 1.051 -0.299 O19 3H8 28 3H8 N20 N5 N 0 1 N N N 72.498 83.130 33.602 -5.811 -0.454 -0.385 N20 3H8 29 3H8 C25 C23 C 0 1 Y N N 69.709 84.219 35.813 -8.964 1.265 0.416 C25 3H8 30 3H8 CL CL1 CL 0 0 N N N 70.206 84.986 33.255 -8.284 -1.278 1.048 CL 3H8 31 3H8 N29 N6 N 0 1 Y N N 72.689 77.424 32.148 -0.377 0.492 -0.184 N29 3H8 32 3H8 H1 H1 H 0 1 N N N 76.987 76.969 28.811 2.971 -4.295 -0.332 H1 3H8 33 3H8 H2 H2 H 0 1 N N N 75.172 78.339 29.775 0.681 -3.403 -0.399 H2 3H8 34 3H8 H3 H3 H 0 1 N N N 74.951 75.686 33.116 2.194 0.564 0.092 H3 3H8 35 3H8 H4 H4 H 0 1 N N N 74.978 79.676 32.578 -1.217 -2.677 -0.271 H4 3H8 36 3H8 H5 H5 H 0 1 N N N 71.296 82.104 37.931 -7.359 3.741 -1.223 H5 3H8 37 3H8 H6 H6 H 0 1 N N N 69.325 83.601 37.830 -9.492 3.274 -0.087 H6 3H8 38 3H8 H7 H7 H 0 1 N N N 72.769 81.868 35.973 -5.632 1.995 -1.369 H7 3H8 39 3H8 H8 H8 H 0 1 N N N 78.780 70.733 35.875 8.126 3.247 1.597 H8 3H8 40 3H8 H9 H9 H 0 1 N N N 78.212 72.809 34.669 6.168 1.758 1.525 H9 3H8 41 3H8 H10 H10 H 0 1 N N N 70.911 78.365 32.932 -2.263 1.480 -0.236 H10 3H8 42 3H8 H11 H11 H 0 1 N N N 75.436 67.808 35.160 11.352 0.003 -0.298 H11 3H8 43 3H8 H12 H12 H 0 1 N N N 74.011 68.886 34.976 10.497 -0.039 -1.859 H12 3H8 44 3H8 H13 H13 H 0 1 N N N 74.863 68.267 33.521 11.190 1.489 -1.265 H13 3H8 45 3H8 H14 H14 H 0 1 N N N 74.592 70.974 33.324 8.451 -0.928 -0.917 H14 3H8 46 3H8 H15 H15 H 0 1 N N N 75.039 73.540 33.261 6.214 -1.537 0.220 H15 3H8 47 3H8 H16 H16 H 0 1 N N N 77.777 74.959 29.988 4.883 -2.773 -0.059 H16 3H8 48 3H8 H17 H17 H 0 1 N N N 71.848 80.624 34.334 -3.825 -2.017 -0.348 H17 3H8 49 3H8 H18 H18 H 0 1 N N N 72.846 83.971 33.188 -6.070 -1.384 -0.479 H18 3H8 50 3H8 H19 H19 H 0 1 N N N 68.854 84.877 35.770 -9.899 1.064 0.917 H19 3H8 51 # 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 3H8 C10 C11 DOUB Y N 1 3H8 C10 C09 SING Y N 2 3H8 C11 C12 SING Y N 3 3H8 C09 C08 DOUB Y N 4 3H8 C12 N14 SING N N 5 3H8 C12 C13 DOUB Y N 6 3H8 C08 C13 SING Y N 7 3H8 C08 C06 SING N N 8 3H8 N14 N29 SING Y N 9 3H8 N14 C15 SING Y N 10 3H8 O19 C18 DOUB N N 11 3H8 N29 C28 DOUB Y N 12 3H8 O07 C06 DOUB N N 13 3H8 C06 N05 SING N N 14 3H8 C15 C16 DOUB Y N 15 3H8 C28 C16 SING Y N 16 3H8 C16 N17 SING N N 17 3H8 C18 N17 SING N N 18 3H8 C18 N20 SING N N 19 3H8 N05 C04 SING N N 20 3H8 CL C26 SING N N 21 3H8 N20 C21 SING N N 22 3H8 C03 C04 DOUB Y N 23 3H8 C03 C02 SING Y N 24 3H8 C04 C30 SING Y N 25 3H8 C01 C02 SING N N 26 3H8 C02 N32 DOUB Y N 27 3H8 C30 C31 DOUB Y N 28 3H8 C26 C21 DOUB Y N 29 3H8 C26 C25 SING Y N 30 3H8 C21 C22 SING Y N 31 3H8 N32 C31 SING Y N 32 3H8 C25 C24 DOUB Y N 33 3H8 C22 C23 DOUB Y N 34 3H8 C24 C23 SING Y N 35 3H8 C10 H1 SING N N 36 3H8 C11 H2 SING N N 37 3H8 C13 H3 SING N N 38 3H8 C15 H4 SING N N 39 3H8 C23 H5 SING N N 40 3H8 C24 H6 SING N N 41 3H8 C22 H7 SING N N 42 3H8 C31 H8 SING N N 43 3H8 C30 H9 SING N N 44 3H8 C28 H10 SING N N 45 3H8 C01 H11 SING N N 46 3H8 C01 H12 SING N N 47 3H8 C01 H13 SING N N 48 3H8 C03 H14 SING N N 49 3H8 N05 H15 SING N N 50 3H8 C09 H16 SING N N 51 3H8 N17 H17 SING N N 52 3H8 N20 H18 SING N N 53 3H8 C25 H19 SING N N 54 # 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 3H8 SMILES ACDLabs 12.01 "Clc1ccccc1NC(=O)Nc2cn(nc2)c4cccc(C(=O)Nc3ccnc(c3)C)c4" 3H8 InChI InChI 1.03 "InChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)" 3H8 InChIKey InChI 1.03 XMZFQCOWVFCHQO-UHFFFAOYSA-N 3H8 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4Cl)cn3)ccn1" 3H8 SMILES CACTVS 3.385 "Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4Cl)cn3)ccn1" 3H8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4Cl" 3H8 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4Cl" # 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 3H8 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide" 3H8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyridin-4-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3H8 "Create component" 2014-08-19 RCSB 3H8 "Modify descriptor" 2014-09-05 RCSB 3H8 "Initial release" 2015-02-11 RCSB #