data_HWG # _chem_comp.id HWG _chem_comp.name "N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE; BYI6830 ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-05 _chem_comp.pdbx_modified_date 2020-05-27 _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 396.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1R20 _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 HWG C1 C1 C 0 1 Y N N 59.715 26.357 14.924 2.386 -1.223 -0.824 C1 HWG 1 HWG C2 C2 C 0 1 Y N N 59.502 26.762 13.597 1.152 -0.922 -1.363 C2 HWG 2 HWG C3 C3 C 0 1 Y N N 60.567 27.341 12.763 1.067 -0.089 -2.480 C3 HWG 3 HWG C4 C4 C 0 1 Y N N 61.863 27.490 13.390 2.232 0.425 -3.050 C4 HWG 4 HWG C5 C5 C 0 1 Y N N 62.061 27.063 14.746 3.460 0.112 -2.503 C5 HWG 5 HWG C6 C6 C 0 1 Y N N 60.975 26.507 15.470 3.537 -0.710 -1.394 C6 HWG 6 HWG C7 C7 C 0 1 Y N N 60.738 30.617 15.036 -1.219 -1.227 1.688 C7 HWG 7 HWG C8 C8 C 0 1 Y N N 61.038 31.144 16.297 -1.166 -1.562 3.020 C8 HWG 8 HWG C9 C9 C 0 1 Y N N 60.258 32.181 16.859 -0.634 -0.676 3.961 C9 HWG 9 HWG C10 C10 C 0 1 Y N N 59.064 32.786 16.129 -0.149 0.555 3.547 C10 HWG 10 HWG C11 C11 C 0 1 Y N N 58.770 32.260 14.859 -0.198 0.896 2.201 C11 HWG 11 HWG C12 C12 C 0 1 Y N N 59.647 31.114 14.278 -0.736 0.013 1.266 C12 HWG 12 HWG O13 O13 O 0 1 N N N 60.566 32.706 18.111 -0.634 -1.091 5.252 O13 HWG 13 HWG C14 C14 C 0 1 N N N 59.603 33.470 18.839 0.296 -0.305 5.989 C14 HWG 14 HWG C15 C15 C 0 1 N N N 58.230 33.618 18.165 -0.010 1.172 5.721 C15 HWG 15 HWG O16 O16 O 0 1 N N N 58.337 33.812 16.763 0.392 1.474 4.389 O16 HWG 16 HWG C26 C26 C 0 1 N N N 58.622 25.786 15.741 2.479 -2.118 0.384 C26 HWG 17 HWG C30 C30 C 0 1 N N N 63.392 27.209 15.390 4.719 0.667 -3.117 C30 HWG 18 HWG C34 C34 C 0 1 N N N 57.606 32.820 14.144 0.328 2.234 1.749 C34 HWG 19 HWG C38 C38 C 0 1 N N N 60.308 27.827 11.282 -0.251 0.241 -3.060 C38 HWG 20 HWG C39 C39 C 0 1 N N N 59.367 30.435 13.000 -0.789 0.385 -0.161 C39 HWG 21 HWG N40 N40 N 0 1 N N N 60.131 29.238 11.060 -1.380 -0.110 -2.413 N40 HWG 22 HWG N41 N41 N 0 1 N N N 60.387 30.026 12.141 -1.329 -0.462 -1.058 N41 HWG 23 HWG O42 O42 O 0 1 N N N 60.108 27.028 10.397 -0.318 0.831 -4.121 O42 HWG 24 HWG O43 O43 O 0 1 N N N 58.213 30.109 12.756 -0.345 1.456 -0.527 O43 HWG 25 HWG C45 C45 C 0 1 N N N 59.554 29.744 9.694 -2.659 -0.123 -3.126 C45 HWG 26 HWG C46 C46 C 0 1 N N N 59.373 31.270 9.601 -3.749 -0.680 -2.208 C46 HWG 27 HWG C50 C50 C 0 1 N N N 58.160 29.139 9.477 -3.025 1.301 -3.545 C50 HWG 28 HWG C54 C54 C 0 1 N N N 60.455 29.393 8.521 -2.541 -1.006 -4.370 C54 HWG 29 HWG H2 H2 H 0 1 N N N 58.481 26.623 13.203 0.254 -1.324 -0.918 H2 HWG 30 HWG H4 H4 H 0 1 N N N 62.705 27.932 12.831 2.173 1.067 -3.916 H4 HWG 31 HWG H6 H6 H 0 1 N N N 61.118 26.174 16.512 4.501 -0.952 -0.970 H6 HWG 32 HWG H7 H7 H 0 1 N N N 61.367 29.803 14.636 -1.632 -1.920 0.970 H7 HWG 33 HWG H8 H8 H 0 1 N N N 61.899 30.738 16.854 -1.541 -2.521 3.343 H8 HWG 34 HWG H141 1H14 H 0 0 N N N 60.019 34.475 19.083 1.310 -0.535 5.665 H141 HWG 35 HWG H142 2H14 H 0 0 N N N 59.481 33.052 19.866 0.193 -0.515 7.054 H142 HWG 36 HWG H151 1H15 H 0 0 N N N 57.634 34.432 18.640 0.544 1.796 6.423 H151 HWG 37 HWG H152 2H15 H 0 0 N N N 57.569 32.752 18.403 -1.079 1.353 5.833 H152 HWG 38 HWG H261 1H26 H 0 0 N N N 58.191 24.922 15.183 2.439 -1.512 1.289 H261 HWG 39 HWG H262 2H26 H 0 0 N N N 58.791 25.464 16.795 1.647 -2.822 0.380 H262 HWG 40 HWG H263 3H26 H 0 0 N N N 57.774 26.510 15.735 3.420 -2.668 0.356 H263 HWG 41 HWG H301 1H30 H 0 0 N N N 63.706 28.276 15.309 5.086 -0.020 -3.879 H301 HWG 42 HWG H302 2H30 H 0 0 N N N 63.546 26.877 16.443 4.506 1.634 -3.573 H302 HWG 43 HWG H303 3H30 H 0 0 N N N 64.150 26.702 14.748 5.477 0.790 -2.343 H303 HWG 44 HWG H341 1H34 H 0 0 N N N 57.717 33.927 14.069 1.344 2.116 1.372 H341 HWG 45 HWG H342 2H34 H 0 0 N N N 57.373 32.403 13.137 -0.309 2.627 0.958 H342 HWG 46 HWG H343 3H34 H 0 0 N N N 56.703 32.744 14.793 0.332 2.926 2.591 H343 HWG 47 HWG H41 H41 H 0 1 N N N 61.352 30.313 12.309 -1.683 -1.317 -0.766 H41 HWG 48 HWG H461 1H46 H 0 0 N N N 60.332 31.789 9.833 -3.489 -1.696 -1.909 H461 HWG 49 HWG H462 2H46 H 0 0 N N N 58.962 31.630 8.629 -3.834 -0.051 -1.321 H462 HWG 50 HWG H463 3H46 H 0 0 N N N 58.747 31.638 10.447 -4.701 -0.690 -2.738 H463 HWG 51 HWG H501 1H50 H 0 0 N N N 57.472 29.347 10.329 -2.249 1.698 -4.199 H501 HWG 52 HWG H502 2H50 H 0 0 N N N 57.749 29.499 8.505 -3.977 1.291 -4.076 H502 HWG 53 HWG H503 3H50 H 0 0 N N N 58.167 28.026 9.547 -3.110 1.930 -2.659 H503 HWG 54 HWG H541 1H54 H 0 0 N N N 60.665 28.299 8.488 -3.509 -1.064 -4.868 H541 HWG 55 HWG H542 2H54 H 0 0 N N N 60.044 29.753 7.549 -1.807 -0.576 -5.052 H542 HWG 56 HWG H543 3H54 H 0 0 N N N 61.492 29.769 8.684 -2.222 -2.006 -4.077 H543 HWG 57 # 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 HWG C1 C2 DOUB Y N 1 HWG C1 C6 SING Y N 2 HWG C1 C26 SING N N 3 HWG C2 C3 SING Y N 4 HWG C2 H2 SING N N 5 HWG C3 C4 DOUB Y N 6 HWG C3 C38 SING N N 7 HWG C4 C5 SING Y N 8 HWG C4 H4 SING N N 9 HWG C5 C6 DOUB Y N 10 HWG C5 C30 SING N N 11 HWG C6 H6 SING N N 12 HWG C7 C8 DOUB Y N 13 HWG C7 C12 SING Y N 14 HWG C7 H7 SING N N 15 HWG C8 C9 SING Y N 16 HWG C8 H8 SING N N 17 HWG C9 C10 DOUB Y N 18 HWG C9 O13 SING N N 19 HWG C10 C11 SING Y N 20 HWG C10 O16 SING N N 21 HWG C11 C12 DOUB Y N 22 HWG C11 C34 SING N N 23 HWG C12 C39 SING N N 24 HWG O13 C14 SING N N 25 HWG C14 C15 SING N N 26 HWG C14 H141 SING N N 27 HWG C14 H142 SING N N 28 HWG C15 O16 SING N N 29 HWG C15 H151 SING N N 30 HWG C15 H152 SING N N 31 HWG C26 H261 SING N N 32 HWG C26 H262 SING N N 33 HWG C26 H263 SING N N 34 HWG C30 H301 SING N N 35 HWG C30 H302 SING N N 36 HWG C30 H303 SING N N 37 HWG C34 H341 SING N N 38 HWG C34 H342 SING N N 39 HWG C34 H343 SING N N 40 HWG C38 N40 SING N N 41 HWG C38 O42 DOUB N N 42 HWG C39 N41 SING N N 43 HWG C39 O43 DOUB N N 44 HWG N40 N41 SING N N 45 HWG N40 C45 SING N N 46 HWG N41 H41 SING N N 47 HWG C45 C46 SING N N 48 HWG C45 C50 SING N N 49 HWG C45 C54 SING N N 50 HWG C46 H461 SING N N 51 HWG C46 H462 SING N N 52 HWG C46 H463 SING N N 53 HWG C50 H501 SING N N 54 HWG C50 H502 SING N N 55 HWG C50 H503 SING N N 56 HWG C54 H541 SING N N 57 HWG C54 H542 SING N N 58 HWG C54 H543 SING N N 59 # 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 HWG SMILES ACDLabs 10.04 "O=C(c1cc(cc(c1)C)C)N(NC(=O)c3ccc2OCCOc2c3C)C(C)(C)C" HWG SMILES_CANONICAL CACTVS 3.341 "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C" HWG SMILES CACTVS 3.341 "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C" HWG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2ccc3c(c2C)OCCO3)C" HWG SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2ccc3c(c2C)OCCO3)C" HWG InChI InChI 1.03 "InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)" HWG InChIKey InChI 1.03 JGJACZABNQGPMT-UHFFFAOYSA-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 HWG "SYSTEMATIC NAME" ACDLabs 10.04 "N'-tert-butyl-N'-[(3,5-dimethylphenyl)carbonyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide" HWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-tert-butyl-N'-(3,5-dimethylphenyl)carbonyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HWG "Create component" 2003-11-05 RCSB HWG "Modify descriptor" 2011-06-04 RCSB HWG "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 HWG ;3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE ; ? ? 2 HWG BYI6830 ? ? #