data_EDD # _chem_comp.id EDD _chem_comp.name "2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 Cl2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 460.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EDD _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 3NNW _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 EDD C1 C1 C 0 1 Y N N 15.184 17.274 26.283 -3.302 0.915 -0.267 C1 EDD 1 EDD C2 C2 C 0 1 Y N N 15.884 17.472 27.465 -4.640 1.279 -0.193 C2 EDD 2 EDD C3 C3 C 0 1 Y N N 15.639 18.520 28.348 -5.004 2.602 -0.349 C3 EDD 3 EDD C4 C4 C 0 1 Y N N 14.667 19.450 28.049 -4.038 3.564 -0.578 C4 EDD 4 EDD C5 C5 C 0 1 Y N N 13.951 19.307 26.874 -2.705 3.205 -0.652 C5 EDD 5 EDD C6 C6 C 0 1 Y N N 14.219 18.251 26.016 -2.334 1.884 -0.497 C6 EDD 6 EDD C13 C13 C 0 1 N N N 12.905 20.329 26.526 -1.655 4.258 -0.902 C13 EDD 7 EDD C14 C14 C 0 1 N N N 13.533 21.607 25.978 -1.173 4.809 0.415 C14 EDD 8 EDD N15 N15 N 0 1 N N N 14.448 21.482 25.017 -0.227 5.769 0.438 N15 EDD 9 EDD O19 O19 O 0 1 N N N 13.170 22.688 26.399 -1.636 4.390 1.454 O19 EDD 10 EDD N21 N21 N 0 1 N N N 15.407 16.257 25.414 -2.929 -0.422 -0.104 N21 EDD 11 EDD N23 N23 N 0 1 N N N 15.424 16.525 24.033 -3.790 -1.502 0.139 N23 EDD 12 EDD C24 C24 C 0 1 N N N 15.680 15.333 23.498 -3.038 -2.636 0.235 C24 EDD 13 EDD C25 C25 C 0 1 N N N 15.820 14.336 24.436 -1.738 -2.317 0.064 C25 EDD 14 EDD C26 C26 C 0 1 N N N 15.660 14.955 25.659 -1.650 -0.925 -0.157 C26 EDD 15 EDD C32 C32 C 0 1 N N N 15.762 15.104 21.995 -3.573 -4.022 0.492 C32 EDD 16 EDD C34 C34 C 0 1 N N N 15.807 16.490 21.321 -2.412 -5.018 0.529 C34 EDD 17 EDD C36 C36 C 0 1 N N N 14.524 14.336 21.532 -4.307 -4.044 1.834 C36 EDD 18 EDD C38 C38 C 0 1 N N N 16.972 14.238 21.645 -4.542 -4.410 -0.626 C38 EDD 19 EDD N40 N40 N 0 1 N N N 15.673 14.455 26.934 -0.538 -0.230 -0.375 N40 EDD 20 EDD C42 C42 C 0 1 N N N 16.485 13.490 27.372 0.646 -0.853 -0.401 C42 EDD 21 EDD N43 N43 N 0 1 N N N 16.310 13.158 28.688 1.774 -0.148 -0.621 N43 EDD 22 EDD C44 C44 C 0 1 Y N N 17.073 12.289 29.420 3.019 -0.782 -0.555 C44 EDD 23 EDD O48 O48 O 0 1 N N N 17.296 12.929 26.623 0.705 -2.057 -0.225 O48 EDD 24 EDD C50 C50 C 0 1 Y N N 18.463 12.143 29.264 3.153 -2.098 -0.976 C50 EDD 25 EDD C51 C51 C 0 1 Y N N 19.192 11.248 30.063 4.384 -2.722 -0.911 C51 EDD 26 EDD C52 C52 C 0 1 Y N N 18.556 10.459 31.016 5.483 -2.038 -0.426 C52 EDD 27 EDD C53 C53 C 0 1 Y N N 17.191 10.595 31.179 5.354 -0.726 -0.004 C53 EDD 28 EDD C54 C54 C 0 1 Y N N 16.468 11.498 30.403 4.126 -0.094 -0.073 C54 EDD 29 EDD CL61 CL61 CL 0 0 N N N 14.698 11.590 30.656 3.966 1.554 0.449 CL61 EDD 30 EDD CL63 CL63 CL 0 0 N N N 16.274 9.639 32.403 6.737 0.129 0.606 CL63 EDD 31 EDD H2 H2 H 0 1 N N N 16.666 16.770 27.715 -5.395 0.527 -0.014 H2 EDD 32 EDD H3 H3 H 0 1 N N N 16.208 18.604 29.262 -6.045 2.885 -0.292 H3 EDD 33 EDD H4 H4 H 0 1 N N N 14.468 20.274 28.718 -4.326 4.598 -0.700 H4 EDD 34 EDD H6 H6 H 0 1 N N N 13.656 18.179 25.097 -1.292 1.605 -0.555 H6 EDD 35 EDD H13 H13 H 0 1 N N N 12.237 19.906 25.761 -0.816 3.814 -1.439 H13 EDD 36 EDD H13A H13A H 0 0 N N N 12.334 20.575 27.433 -2.083 5.063 -1.499 H13A EDD 37 EDD HN15 HN15 H 0 0 N N N 14.864 22.297 24.614 0.143 6.105 -0.394 HN15 EDD 38 EDD HN1A HN1A H 0 0 N N N 14.718 20.573 24.699 0.083 6.125 1.285 HN1A EDD 39 EDD HN23 HN23 H 0 0 N N N 14.549 16.891 23.717 -4.755 -1.451 0.224 HN23 EDD 40 EDD H25 H25 H 0 1 N N N 16.014 13.289 24.254 -0.908 -3.008 0.087 H25 EDD 41 EDD H34 H34 H 0 1 N N N 15.867 16.366 20.230 -1.721 -4.741 1.326 H34 EDD 42 EDD H34A H34A H 0 0 N N N 14.896 17.052 21.577 -2.799 -6.020 0.715 H34A EDD 43 EDD H34B H34B H 0 0 N N N 16.690 17.042 21.676 -1.889 -5.001 -0.427 H34B EDD 44 EDD H36 H36 H 0 1 N N N 14.580 14.169 20.446 -5.134 -3.335 1.808 H36 EDD 45 EDD H36A H36A H 0 0 N N N 14.479 13.367 22.050 -4.694 -5.046 2.020 H36A EDD 46 EDD H36B H36B H 0 0 N N N 13.622 14.920 21.767 -3.616 -3.768 2.631 H36B EDD 47 EDD H38 H38 H 0 1 N N N 17.012 14.085 20.556 -4.019 -4.393 -1.582 H38 EDD 48 EDD H38A H38A H 0 0 N N N 17.892 14.741 21.978 -4.929 -5.411 -0.441 H38A EDD 49 EDD H38B H38B H 0 0 N N N 16.884 13.264 22.149 -5.369 -3.700 -0.653 H38B EDD 50 EDD HN43 HN43 H 0 0 N N N 15.547 13.595 29.163 1.722 0.799 -0.825 HN43 EDD 51 EDD H50 H50 H 0 1 N N N 18.978 12.729 28.517 2.295 -2.634 -1.355 H50 EDD 52 EDD H51 H51 H 0 1 N N N 20.262 11.171 29.936 4.488 -3.746 -1.238 H51 EDD 53 EDD H52 H52 H 0 1 N N N 19.117 9.756 31.615 6.444 -2.529 -0.375 H52 EDD 54 # 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 EDD C1 C2 DOUB Y N 1 EDD C1 C6 SING Y N 2 EDD C1 N21 SING N N 3 EDD C2 C3 SING Y N 4 EDD C3 C4 DOUB Y N 5 EDD C4 C5 SING Y N 6 EDD C5 C6 DOUB Y N 7 EDD C5 C13 SING N N 8 EDD C13 C14 SING N N 9 EDD C14 N15 SING N N 10 EDD C14 O19 DOUB N N 11 EDD N21 N23 SING N N 12 EDD N21 C26 SING N N 13 EDD N23 C24 SING N N 14 EDD C24 C25 DOUB N N 15 EDD C24 C32 SING N N 16 EDD C25 C26 SING N N 17 EDD C26 N40 DOUB N N 18 EDD C32 C34 SING N N 19 EDD C32 C36 SING N N 20 EDD C32 C38 SING N N 21 EDD N40 C42 SING N N 22 EDD C42 N43 SING N N 23 EDD C42 O48 DOUB N N 24 EDD N43 C44 SING N N 25 EDD C44 C50 DOUB Y N 26 EDD C44 C54 SING Y N 27 EDD C50 C51 SING Y N 28 EDD C51 C52 DOUB Y N 29 EDD C52 C53 SING Y N 30 EDD C53 C54 DOUB Y N 31 EDD C53 CL63 SING N N 32 EDD C54 CL61 SING N N 33 EDD C2 H2 SING N N 34 EDD C3 H3 SING N N 35 EDD C4 H4 SING N N 36 EDD C6 H6 SING N N 37 EDD C13 H13 SING N N 38 EDD C13 H13A SING N N 39 EDD N15 HN15 SING N N 40 EDD N15 HN1A SING N N 41 EDD N23 HN23 SING N N 42 EDD C25 H25 SING N N 43 EDD C34 H34 SING N N 44 EDD C34 H34A SING N N 45 EDD C34 H34B SING N N 46 EDD C36 H36 SING N N 47 EDD C36 H36A SING N N 48 EDD C36 H36B SING N N 49 EDD C38 H38 SING N N 50 EDD C38 H38A SING N N 51 EDD C38 H38B SING N N 52 EDD N43 HN43 SING N N 53 EDD C50 H50 SING N N 54 EDD C51 H51 SING N N 55 EDD C52 H52 SING N N 56 # 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 EDD SMILES ACDLabs 12.01 "Clc1cccc(c1Cl)NC(=O)/N=C3\C=C(NN3c2cccc(c2)CC(=O)N)C(C)(C)C" EDD SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N(N1)c3cccc(CC(N)=O)c3" EDD SMILES CACTVS 3.370 "CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N(N1)c3cccc(CC(N)=O)c3" EDD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)C1=CC(=NC(=O)Nc2cccc(c2Cl)Cl)N(N1)c3cccc(c3)CC(=O)N" EDD SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)C1=CC(=NC(=O)Nc2cccc(c2Cl)Cl)N(N1)c3cccc(c3)CC(=O)N" EDD InChI InChI 1.03 "InChI=1S/C22H23Cl2N5O2/c1-22(2,3)17-12-19(27-21(31)26-16-9-5-8-15(23)20(16)24)29(28-17)14-7-4-6-13(10-14)11-18(25)30/h4-10,12,28H,11H2,1-3H3,(H2,25,30)(H,26,31)/b27-19+" EDD InChIKey InChI 1.03 LLLDJNNXZHGRQO-ZXVVBBHZSA-N # 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 EDD "SYSTEMATIC NAME" ACDLabs 12.01 "2-{3-[(5E)-3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide" EDD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[3-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylimino]-1H-pyrazol-2-yl]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EDD "Create component" 2010-06-29 RCSB EDD "Modify aromatic_flag" 2011-06-04 RCSB EDD "Modify descriptor" 2011-06-04 RCSB #