data_U39
# 
_chem_comp.id                                    U39 
_chem_comp.name                                  "2-[(cyclopropanesulfonyl)amino]-N-(2-ethoxyphenyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        360.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U39 
_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        8DWG 
_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 
U39 C1  C1  C 0 1 N N N 150.439 140.478 111.360 -0.507 0.162  -0.570 C1  U39 1  
U39 C10 C2  C 0 1 Y N N 150.533 139.018 111.025 0.493  1.243  -0.643 C10 U39 2  
U39 C11 C3  C 0 1 Y N N 150.700 138.487 109.729 1.857  0.935  -0.770 C11 U39 3  
U39 C12 C4  C 0 1 N N N 148.640 138.937 106.914 3.493  -0.420 1.631  C12 U39 4  
U39 C13 C5  C 0 1 N N N 148.238 137.576 107.360 3.396  -1.577 2.627  C13 U39 5  
U39 C14 C6  C 0 1 N N N 147.213 138.643 107.218 4.662  -0.720 2.572  C14 U39 6  
U39 C15 C7  C 0 1 Y N N 150.787 137.116 109.542 2.790  1.962  -0.839 C15 U39 7  
U39 C16 C8  C 0 1 Y N N 150.724 136.267 110.620 2.375  3.277  -0.781 C16 U39 8  
U39 C17 C9  C 0 1 Y N N 150.580 136.770 111.886 1.030  3.584  -0.656 C17 U39 9  
U39 C18 C10 C 0 1 Y N N 150.491 138.128 112.080 0.089  2.579  -0.592 C18 U39 10 
U39 C2  C11 C 0 1 Y N N 151.364 142.694 110.746 -2.775 -0.557 -0.513 C2  U39 11 
U39 C3  C12 C 0 1 Y N N 151.816 143.456 109.654 -4.021 -0.376 0.084  C3  U39 12 
U39 C4  C13 C 0 1 N N N 152.254 143.589 107.314 -5.604 0.903  1.315  C4  U39 13 
U39 C5  C14 C 0 1 N N N 152.315 142.672 106.133 -5.740 2.271  1.986  C5  U39 14 
U39 C6  C15 C 0 1 Y N N 152.240 144.765 109.845 -4.968 -1.386 0.023  C6  U39 15 
U39 C7  C16 C 0 1 Y N N 152.214 145.318 111.110 -4.675 -2.570 -0.629 C7  U39 16 
U39 C8  C17 C 0 1 Y N N 151.777 144.577 112.182 -3.440 -2.750 -1.222 C8  U39 17 
U39 C9  C18 C 0 1 Y N N 151.360 143.269 112.004 -2.489 -1.747 -1.166 C9  U39 18 
U39 N1  N1  N 0 1 N N N 150.968 141.364 110.484 -1.816 0.462  -0.459 N1  U39 19 
U39 N2  N2  N 0 1 N N N 150.740 139.320 108.636 2.272  -0.389 -0.827 N2  U39 20 
U39 O1  O1  O 0 1 N N N 149.971 140.816 112.438 -0.151 -1.000 -0.615 O1  U39 21 
U39 O2  O2  O 0 1 N N N 151.811 142.829 108.442 -4.307 0.788  0.726  O2  U39 22 
U39 O3  O3  O 0 1 N N N 148.496 140.212 109.130 4.671  0.005  -0.725 O3  U39 23 
U39 O4  O4  O 0 1 N N N 149.832 141.166 107.295 3.748  -2.250 -0.295 O4  U39 24 
U39 S1  S1  S 0 1 N N N 149.403 140.027 108.041 3.701  -0.840 -0.122 S1  U39 25 
U39 H1  H1  H 0 1 N N N 148.940 139.086 105.866 2.899  0.470  1.834  H1  U39 26 
U39 H2  H2  H 0 1 N N N 148.259 136.736 106.650 2.737  -1.447 3.486  H2  U39 27 
U39 H3  H3  H 0 1 N N N 148.524 137.218 108.360 3.456  -2.590 2.230  H3  U39 28 
U39 H4  H4  H 0 1 N N N 146.741 139.075 108.113 5.555  -1.168 2.138  H4  U39 29 
U39 H5  H5  H 0 1 N N N 146.476 138.593 106.403 4.836  -0.026 3.394  H5  U39 30 
U39 H6  H6  H 0 1 N N N 150.905 136.715 108.546 3.840  1.732  -0.936 H6  U39 31 
U39 H7  H7  H 0 1 N N N 150.788 135.200 110.469 3.104  4.073  -0.834 H7  U39 32 
U39 H8  H8  H 0 1 N N N 150.536 136.100 112.732 0.716  4.617  -0.612 H8  U39 33 
U39 H9  H9  H 0 1 N N N 150.385 138.509 113.085 -0.959 2.824  -0.499 H9  U39 34 
U39 H10 H10 H 0 1 N N N 153.252 144.007 107.514 -5.735 0.118  2.060  H10 U39 35 
U39 H11 H11 H 0 1 N N N 151.547 144.408 107.115 -6.365 0.800  0.541  H11 U39 36 
U39 H12 H12 H 0 1 N N N 152.654 143.233 105.250 -6.729 2.358  2.435  H12 U39 37 
U39 H13 H13 H 0 1 N N N 153.020 141.854 106.340 -4.979 2.373  2.760  H13 U39 38 
U39 H14 H14 H 0 1 N N N 151.316 142.255 105.941 -5.609 3.056  1.241  H14 U39 39 
U39 H15 H15 H 0 1 N N N 152.589 145.349 109.006 -5.934 -1.248 0.485  H15 U39 40 
U39 H16 H16 H 0 1 N N N 152.539 146.337 111.258 -5.414 -3.356 -0.675 H16 U39 41 
U39 H17 H17 H 0 1 N N N 151.759 145.017 113.168 -3.216 -3.676 -1.730 H17 U39 42 
U39 H18 H18 H 0 1 N N N 151.029 142.692 112.855 -1.525 -1.891 -1.630 H18 U39 43 
U39 H19 H19 H 0 1 N N N 151.092 141.040 109.546 -2.094 1.384  -0.342 H19 U39 44 
U39 H20 H20 H 0 1 N N N 151.128 138.782 107.888 1.725  -1.050 -1.279 H20 U39 45 
# 
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 
U39 C5  C4  SING N N 1  
U39 C12 C14 SING N N 2  
U39 C12 C13 SING N N 3  
U39 C12 S1  SING N N 4  
U39 C14 C13 SING N N 5  
U39 O4  S1  DOUB N N 6  
U39 C4  O2  SING N N 7  
U39 S1  N2  SING N N 8  
U39 S1  O3  DOUB N N 9  
U39 O2  C3  SING N N 10 
U39 N2  C11 SING N N 11 
U39 C15 C11 DOUB Y N 12 
U39 C15 C16 SING Y N 13 
U39 C3  C6  DOUB Y N 14 
U39 C3  C2  SING Y N 15 
U39 C11 C10 SING Y N 16 
U39 C6  C7  SING Y N 17 
U39 N1  C2  SING N N 18 
U39 N1  C1  SING N N 19 
U39 C16 C17 DOUB Y N 20 
U39 C2  C9  DOUB Y N 21 
U39 C10 C1  SING N N 22 
U39 C10 C18 DOUB Y N 23 
U39 C7  C8  DOUB Y N 24 
U39 C1  O1  DOUB N N 25 
U39 C17 C18 SING Y N 26 
U39 C9  C8  SING Y N 27 
U39 C12 H1  SING N N 28 
U39 C13 H2  SING N N 29 
U39 C13 H3  SING N N 30 
U39 C14 H4  SING N N 31 
U39 C14 H5  SING N N 32 
U39 C15 H6  SING N N 33 
U39 C16 H7  SING N N 34 
U39 C17 H8  SING N N 35 
U39 C18 H9  SING N N 36 
U39 C4  H10 SING N N 37 
U39 C4  H11 SING N N 38 
U39 C5  H12 SING N N 39 
U39 C5  H13 SING N N 40 
U39 C5  H14 SING N N 41 
U39 C6  H15 SING N N 42 
U39 C7  H16 SING N N 43 
U39 C8  H17 SING N N 44 
U39 C9  H18 SING N N 45 
U39 N1  H19 SING N N 46 
U39 N2  H20 SING N N 47 
# 
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 
U39 SMILES           ACDLabs              12.01 "O=S(=O)(Nc1ccccc1C(=O)Nc1ccccc1OCC)C1CC1"                                                                                              
U39 InChI            InChI                1.06  "InChI=1S/C18H20N2O4S/c1-2-24-17-10-6-5-9-16(17)19-18(21)14-7-3-4-8-15(14)20-25(22,23)13-11-12-13/h3-10,13,20H,2,11-12H2,1H3,(H,19,21)" 
U39 InChIKey         InChI                1.06  RCSLEKLNDJJJLF-UHFFFAOYSA-N                                                                                                             
U39 SMILES_CANONICAL CACTVS               3.385 "CCOc1ccccc1NC(=O)c2ccccc2N[S](=O)(=O)C3CC3"                                                                                            
U39 SMILES           CACTVS               3.385 "CCOc1ccccc1NC(=O)c2ccccc2N[S](=O)(=O)C3CC3"                                                                                            
U39 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1NC(=O)c2ccccc2NS(=O)(=O)C3CC3"                                                                                              
U39 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1NC(=O)c2ccccc2NS(=O)(=O)C3CC3"                                                                                              
# 
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 
U39 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(cyclopropanesulfonyl)amino]-N-(2-ethoxyphenyl)benzamide" 
U39 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(cyclopropylsulfonylamino)-~{N}-(2-ethoxyphenyl)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 
U39 "Create component" 2022-08-02 RCSB 
U39 "Initial release"  2022-11-02 RCSB 
# 
