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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h24H 
HWG InChIKey         InChI                1.02b JGJACZABNQGPMT-LQFNOIFHCB                                                                                                                            
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                                                                                                
# 
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"   
# 
