data_3HJ # _chem_comp.id 3HJ _chem_comp.name "N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 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 412.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3HJ _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 4W4W _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 3HJ C13 C1 C 0 1 Y N N 2.969 -30.782 -32.003 -1.692 0.550 0.114 C13 3HJ 1 3HJ C15 C2 C 0 1 Y N N 4.294 -27.583 -32.226 1.800 1.761 -0.031 C15 3HJ 2 3HJ N20 N1 N 0 1 N N N 5.920 -23.456 -33.177 6.487 0.753 -0.194 N20 3HJ 3 3HJ C21 C3 C 0 1 Y N N 6.830 -23.300 -34.316 7.497 -0.213 -0.118 C21 3HJ 4 3HJ C23 C4 C 0 1 Y N N 8.787 -22.259 -35.271 8.305 -2.416 -0.611 C23 3HJ 5 3HJ C24 C5 C 0 1 Y N N 8.579 -22.953 -36.456 9.494 -2.122 0.031 C24 3HJ 6 3HJ C25 C6 C 0 1 Y N N 7.496 -23.817 -36.576 9.691 -0.872 0.590 C25 3HJ 7 3HJ C27 C7 C 0 1 Y N N 6.404 -28.303 -32.497 2.391 -0.390 -0.007 C27 3HJ 8 3HJ C29 C8 C 0 1 Y N N 1.021 -34.846 -34.628 -6.372 -1.631 0.818 C29 3HJ 9 3HJ C30 C9 C 0 1 Y N N 0.765 -35.993 -35.337 -7.449 -2.491 0.759 C30 3HJ 10 3HJ C01 C10 C 0 1 N N N 3.714 -38.110 -34.551 -9.966 -0.644 -1.185 C01 3HJ 11 3HJ C02 C11 C 0 1 Y N N 2.760 -36.944 -34.572 -8.681 -0.979 -0.474 C02 3HJ 12 3HJ C03 C12 C 0 1 Y N N 3.056 -35.816 -33.845 -7.648 -0.065 -0.465 C03 3HJ 13 3HJ C04 C13 C 0 1 Y N N 2.172 -34.744 -33.863 -6.464 -0.386 0.197 C04 3HJ 14 3HJ N05 N2 N 0 1 N N N 2.493 -33.528 -33.089 -5.400 0.515 0.238 N05 3HJ 15 3HJ C06 C14 C 0 1 N N N 1.533 -32.843 -32.282 -4.132 0.061 0.207 C06 3HJ 16 3HJ O07 O1 O 0 1 N N N 0.392 -33.242 -32.198 -3.913 -1.135 0.230 O07 3HJ 17 3HJ C08 C15 C 0 1 Y N N 1.943 -31.599 -31.518 -3.006 1.017 0.146 C08 3HJ 18 3HJ C09 C16 C 0 1 Y N N 1.294 -31.250 -30.313 -3.255 2.391 0.120 C09 3HJ 19 3HJ C10 C17 C 0 1 Y N N 1.681 -30.093 -29.610 -2.202 3.281 0.063 C10 3HJ 20 3HJ C11 C18 C 0 1 Y N N 2.704 -29.288 -30.100 -0.900 2.818 0.032 C11 3HJ 21 3HJ C12 C19 C 0 1 Y N N 3.354 -29.634 -31.312 -0.642 1.453 0.057 C12 3HJ 22 3HJ N14 N3 N 0 1 Y N N 4.374 -28.860 -31.816 0.680 0.989 0.025 N14 3HJ 23 3HJ C16 C20 C 0 1 Y N N 5.563 -27.190 -32.661 2.871 0.927 -0.052 C16 3HJ 24 3HJ N17 N4 N 0 1 N N N 5.963 -25.936 -33.185 4.223 1.316 -0.114 N17 3HJ 25 3HJ C18 C21 C 0 1 N N N 5.518 -24.741 -32.649 5.193 0.381 -0.135 C18 3HJ 26 3HJ O19 O2 O 0 1 N N N 4.779 -24.746 -31.724 4.900 -0.799 -0.100 O19 3HJ 27 3HJ C22 C22 C 0 1 Y N N 7.927 -22.425 -34.209 7.306 -1.465 -0.687 C22 3HJ 28 3HJ C26 C23 C 0 1 Y N N 6.621 -23.988 -35.509 8.694 0.081 0.521 C26 3HJ 29 3HJ N28 N5 N 0 1 Y N N 5.661 -29.287 -31.987 1.084 -0.352 0.045 N28 3HJ 30 3HJ N31 N6 N 0 1 Y N N 1.637 -37.025 -35.300 -8.554 -2.148 0.126 N31 3HJ 31 3HJ H1 H1 H 0 1 N N N 3.469 -31.043 -32.924 -1.494 -0.511 0.138 H1 3HJ 32 3HJ H2 H2 H 0 1 N N N 3.406 -26.969 -32.220 1.830 2.840 -0.059 H2 3HJ 33 3HJ H3 H3 H 0 1 N N N 5.559 -22.631 -32.743 6.718 1.690 -0.290 H3 3HJ 34 3HJ H4 H4 H 0 1 N N N 9.627 -21.586 -35.182 8.157 -3.390 -1.053 H4 3HJ 35 3HJ H5 H5 H 0 1 N N N 9.259 -22.822 -37.285 10.274 -2.867 0.089 H5 3HJ 36 3HJ H6 H6 H 0 1 N N N 7.334 -24.355 -37.498 10.620 -0.646 1.090 H6 3HJ 37 3HJ H7 H7 H 0 1 N N N 7.455 -28.353 -32.739 2.998 -1.284 -0.008 H7 3HJ 38 3HJ H8 H8 H 0 1 N N N 0.324 -34.022 -34.666 -5.471 -1.916 1.341 H8 3HJ 39 3HJ H9 H9 H 0 1 N N N -0.136 -36.071 -35.927 -7.386 -3.457 1.237 H9 3HJ 40 3HJ H10 H10 H 0 1 N N N 3.320 -38.919 -35.184 -9.905 -0.975 -2.222 H10 3HJ 41 3HJ H11 H11 H 0 1 N N N 4.694 -37.789 -34.934 -10.797 -1.148 -0.692 H11 3HJ 42 3HJ H12 H12 H 0 1 N N N 3.825 -38.474 -33.519 -10.126 0.434 -1.157 H12 3HJ 43 3HJ H13 H13 H 0 1 N N N 3.966 -35.763 -33.266 -7.755 0.886 -0.965 H13 3HJ 44 3HJ H14 H14 H 0 1 N N N 3.425 -33.167 -33.132 -5.574 1.468 0.289 H14 3HJ 45 3HJ H15 H15 H 0 1 N N N 0.499 -31.872 -29.930 -4.271 2.757 0.144 H15 3HJ 46 3HJ H16 H16 H 0 1 N N N 1.183 -29.830 -28.689 -2.396 4.343 0.043 H16 3HJ 47 3HJ H17 H17 H 0 1 N N N 3.002 -28.402 -29.559 -0.080 3.520 -0.013 H17 3HJ 48 3HJ H18 H18 H 0 1 N N N 6.586 -25.914 -33.967 4.456 2.257 -0.142 H18 3HJ 49 3HJ H19 H19 H 0 1 N N N 8.095 -21.882 -33.291 6.377 -1.696 -1.188 H19 3HJ 50 3HJ H20 H20 H 0 1 N N N 5.778 -24.656 -35.605 8.845 1.054 0.964 H20 3HJ 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 3HJ C25 C24 DOUB Y N 1 3HJ C25 C26 SING Y N 2 3HJ C24 C23 SING Y N 3 3HJ C26 C21 DOUB Y N 4 3HJ C30 N31 DOUB Y N 5 3HJ C30 C29 SING Y N 6 3HJ N31 C02 SING Y N 7 3HJ C23 C22 DOUB Y N 8 3HJ C29 C04 DOUB Y N 9 3HJ C02 C01 SING N N 10 3HJ C02 C03 DOUB Y N 11 3HJ C21 C22 SING Y N 12 3HJ C21 N20 SING N N 13 3HJ C04 C03 SING Y N 14 3HJ C04 N05 SING N N 15 3HJ N17 C16 SING N N 16 3HJ N17 C18 SING N N 17 3HJ N20 C18 SING N N 18 3HJ N05 C06 SING N N 19 3HJ C16 C27 SING Y N 20 3HJ C16 C15 DOUB Y N 21 3HJ C18 O19 DOUB N N 22 3HJ C27 N28 DOUB Y N 23 3HJ C06 O07 DOUB N N 24 3HJ C06 C08 SING N N 25 3HJ C15 N14 SING Y N 26 3HJ C13 C08 DOUB Y N 27 3HJ C13 C12 SING Y N 28 3HJ N28 N14 SING Y N 29 3HJ N14 C12 SING N N 30 3HJ C08 C09 SING Y N 31 3HJ C12 C11 DOUB Y N 32 3HJ C09 C10 DOUB Y N 33 3HJ C11 C10 SING Y N 34 3HJ C13 H1 SING N N 35 3HJ C15 H2 SING N N 36 3HJ N20 H3 SING N N 37 3HJ C23 H4 SING N N 38 3HJ C24 H5 SING N N 39 3HJ C25 H6 SING N N 40 3HJ C27 H7 SING N N 41 3HJ C29 H8 SING N N 42 3HJ C30 H9 SING N N 43 3HJ C01 H10 SING N N 44 3HJ C01 H11 SING N N 45 3HJ C01 H12 SING N N 46 3HJ C03 H13 SING N N 47 3HJ N05 H14 SING N N 48 3HJ C09 H15 SING N N 49 3HJ C10 H16 SING N N 50 3HJ C11 H17 SING N N 51 3HJ N17 H18 SING N N 52 3HJ C22 H19 SING N N 53 3HJ C26 H20 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 3HJ SMILES ACDLabs 12.01 "O=C(Nc1ccnc(c1)C)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4" 3HJ InChI InChI 1.03 "InChI=1S/C23H20N6O2/c1-16-12-19(10-11-24-16)26-22(30)17-6-5-9-21(13-17)29-15-20(14-25-29)28-23(31)27-18-7-3-2-4-8-18/h2-15H,1H3,(H,24,26,30)(H2,27,28,31)" 3HJ InChIKey InChI 1.03 UVLFZOYBIPADQR-UHFFFAOYSA-N 3HJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)ccn1" 3HJ SMILES CACTVS 3.385 "Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)ccn1" 3HJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4" 3HJ SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4" # 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 3HJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide" 3HJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(2-methylpyridin-4-yl)-3-[4-(phenylcarbamoylamino)pyrazol-1-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 3HJ "Create component" 2014-08-19 RCSB 3HJ "Modify descriptor" 2014-09-05 RCSB 3HJ "Initial release" 2015-02-11 RCSB #