data_39G
# 
_chem_comp.id                                    39G 
_chem_comp.name                                  "N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-11 
_chem_comp.pdbx_modified_date                    2015-07-17 
_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                        426.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     39G 
_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        4TYH 
_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 
39G C1  C1  C 0 1 N N N 88.101 37.848 107.998 -2.760 2.765  -2.451 C1  39G 1  
39G C2  C2  C 0 1 N N N 89.137 38.791 108.525 -2.813 1.327  -1.931 C2  39G 2  
39G C3  C3  C 0 1 N N N 89.185 38.926 110.023 -2.609 1.325  -0.414 C3  39G 3  
39G C9  C4  C 0 1 Y N N 90.955 41.222 111.115 -5.204 -0.045 0.447  C9  39G 4  
39G C10 C5  C 0 1 Y N N 90.877 41.923 109.908 -5.367 1.255  0.908  C10 39G 5  
39G C11 C6  C 0 1 Y N N 90.579 43.270 109.916 -6.613 1.850  0.864  C11 39G 6  
39G C12 C7  C 0 1 Y N N 90.370 43.922 111.106 -7.696 1.154  0.361  C12 39G 7  
39G C13 C8  C 0 1 Y N N 90.463 43.244 112.297 -7.537 -0.140 -0.099 C13 39G 8  
39G C14 C9  C 0 1 Y N N 90.760 41.891 112.313 -6.294 -0.741 -0.057 C14 39G 9  
39G C15 C10 C 0 1 N N N 90.969 36.353 110.340 -0.343 -0.810 0.047  C15 39G 10 
39G C19 C11 C 0 1 Y N N 91.551 33.708 109.062 2.479  -0.416 -0.002 C19 39G 11 
39G C20 C12 C 0 1 Y N N 91.267 32.451 108.538 3.809  -0.277 -0.344 C20 39G 12 
39G C21 C13 C 0 1 Y N N 90.686 31.482 109.340 4.540  -1.380 -0.746 C21 39G 13 
39G C22 C14 C 0 1 Y N N 90.400 31.783 110.666 3.942  -2.625 -0.807 C22 39G 14 
39G C24 C15 C 0 1 N N N 90.352 33.327 112.662 1.960  -4.128 -0.532 C24 39G 15 
39G C30 C16 C 0 1 N N N 89.742 30.667 105.502 6.575  1.041  1.535  C30 39G 16 
39G C4  C17 C 0 1 Y N N 90.560 38.789 110.596 -2.782 -0.075 0.114  C4  39G 17 
39G C5  C18 C 0 1 Y N N 91.337 37.661 110.790 -1.779 -1.004 0.312  C5  39G 18 
39G C6  C19 C 0 1 Y N N 92.532 38.132 111.371 -2.389 -2.175 0.817  C6  39G 19 
39G N7  N1  N 0 1 Y N N 92.507 39.438 111.566 -3.671 -1.955 0.913  N7  39G 20 
39G N8  N2  N 0 1 Y N N 91.277 39.829 111.096 -3.941 -0.650 0.485  N8  39G 21 
39G O16 O1  O 0 1 N N N 90.211 36.229 109.382 0.057  0.252  -0.391 O16 39G 22 
39G N17 N3  N 0 1 N N N 91.560 35.290 110.914 0.528  -1.810 0.288  N17 39G 23 
39G C18 C20 C 0 1 Y N N 91.264 34.003 110.401 1.875  -1.665 -0.062 C18 39G 24 
39G C23 C21 C 0 1 Y N N 90.675 33.041 111.218 2.611  -2.770 -0.466 C23 39G 25 
39G S25 S1  S 0 1 N N N 91.629 32.105 106.840 4.576  1.308  -0.268 S25 39G 26 
39G O26 O2  O 0 1 N N N 92.268 33.248 106.270 5.685  1.260  -1.156 O26 39G 27 
39G O27 O3  O 0 1 N N N 92.261 30.828 106.758 3.532  2.265  -0.380 O27 39G 28 
39G N28 N4  N 0 1 N N N 90.177 31.963 106.042 5.204  1.477  1.255  N28 39G 29 
39G C29 C22 C 0 1 N N N 89.290 33.125 105.849 4.389  2.062  2.322  C29 39G 30 
39G H1  H1  H 0 1 N N N 88.151 37.824 106.899 -3.547 3.352  -1.977 H1  39G 31 
39G H2  H2  H 0 1 N N N 88.287 36.839 108.396 -1.789 3.201  -2.214 H2  39G 32 
39G H3  H3  H 0 1 N N N 87.103 38.187 108.312 -2.905 2.766  -3.531 H3  39G 33 
39G H4  H4  H 0 1 N N N 90.122 38.438 108.184 -3.784 0.891  -2.167 H4  39G 34 
39G H5  H5  H 0 1 N N N 88.937 39.786 108.101 -2.027 0.740  -2.404 H5  39G 35 
39G H6  H6  H 0 1 N N N 88.793 39.917 110.295 -1.605 1.680  -0.183 H6  39G 36 
39G H7  H7  H 0 1 N N N 88.546 38.146 110.463 -3.343 1.982  0.052  H7  39G 37 
39G H8  H8  H 0 1 N N N 91.049 41.412 108.972 -4.521 1.799  1.301  H8  39G 38 
39G H9  H9  H 0 1 N N N 90.510 43.812 108.985 -6.740 2.861  1.223  H9  39G 39 
39G H10 H10 H 0 1 N N N 90.131 44.975 111.106 -8.669 1.622  0.328  H10 39G 40 
39G H11 H11 H 0 1 N N N 90.304 43.769 113.227 -8.385 -0.682 -0.491 H11 39G 41 
39G H12 H12 H 0 1 N N N 90.839 41.362 113.251 -6.170 -1.752 -0.417 H12 39G 42 
39G H13 H13 H 0 1 N N N 91.997 34.463 108.431 1.909  0.445  0.316  H13 39G 43 
39G H14 H14 H 0 1 N N N 90.458 30.505 108.940 5.581  -1.268 -1.013 H14 39G 44 
39G H15 H15 H 0 1 N N N 89.952 31.024 111.290 4.516  -3.484 -1.121 H15 39G 45 
39G H16 H16 H 0 1 N N N 89.331 33.730 112.737 2.072  -4.632 0.428  H16 39G 46 
39G H17 H17 H 0 1 N N N 90.422 32.397 113.245 0.901  -4.012 -0.760 H17 39G 47 
39G H18 H18 H 0 1 N N N 91.067 34.063 113.059 2.437  -4.722 -1.312 H18 39G 48 
39G H19 H19 H 0 1 N N N 90.502 29.903 105.723 7.262  1.868  1.357  H19 39G 49 
39G H20 H20 H 0 1 N N N 88.787 30.379 105.966 6.650  0.723  2.574  H20 39G 50 
39G H21 H21 H 0 1 N N N 89.611 30.749 104.413 6.832  0.208  0.880  H21 39G 51 
39G H22 H22 H 0 1 N N N 93.369 37.499 111.627 -1.882 -3.092 1.078  H22 39G 52 
39G H23 H23 H 0 1 N N N 92.191 35.405 111.681 0.221  -2.630 0.705  H23 39G 53 
39G H24 H24 H 0 1 N N N 89.747 34.016 106.304 4.967  2.091  3.246  H24 39G 54 
39G H25 H25 H 0 1 N N N 89.142 33.298 104.773 4.098  3.074  2.044  H25 39G 55 
39G H26 H26 H 0 1 N N N 88.318 32.928 106.326 3.496  1.455  2.471  H26 39G 56 
# 
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 
39G C30 N28 SING N N 1  
39G C29 N28 SING N N 2  
39G N28 S25 SING N N 3  
39G O26 S25 DOUB N N 4  
39G O27 S25 DOUB N N 5  
39G S25 C20 SING N N 6  
39G C1  C2  SING N N 7  
39G C2  C3  SING N N 8  
39G C20 C19 DOUB Y N 9  
39G C20 C21 SING Y N 10 
39G C19 C18 SING Y N 11 
39G C21 C22 DOUB Y N 12 
39G O16 C15 DOUB N N 13 
39G C10 C11 DOUB Y N 14 
39G C10 C9  SING Y N 15 
39G C11 C12 SING Y N 16 
39G C3  C4  SING N N 17 
39G C15 C5  SING N N 18 
39G C15 N17 SING N N 19 
39G C18 N17 SING N N 20 
39G C18 C23 DOUB Y N 21 
39G C4  C5  DOUB Y N 22 
39G C4  N8  SING Y N 23 
39G C22 C23 SING Y N 24 
39G C5  C6  SING Y N 25 
39G N8  C9  SING N N 26 
39G N8  N7  SING Y N 27 
39G C12 C13 DOUB Y N 28 
39G C9  C14 DOUB Y N 29 
39G C23 C24 SING N N 30 
39G C6  N7  DOUB Y N 31 
39G C13 C14 SING Y N 32 
39G C1  H1  SING N N 33 
39G C1  H2  SING N N 34 
39G C1  H3  SING N N 35 
39G C2  H4  SING N N 36 
39G C2  H5  SING N N 37 
39G C3  H6  SING N N 38 
39G C3  H7  SING N N 39 
39G C10 H8  SING N N 40 
39G C11 H9  SING N N 41 
39G C12 H10 SING N N 42 
39G C13 H11 SING N N 43 
39G C14 H12 SING N N 44 
39G C19 H13 SING N N 45 
39G C21 H14 SING N N 46 
39G C22 H15 SING N N 47 
39G C24 H16 SING N N 48 
39G C24 H17 SING N N 49 
39G C24 H18 SING N N 50 
39G C30 H19 SING N N 51 
39G C30 H20 SING N N 52 
39G C30 H21 SING N N 53 
39G C6  H22 SING N N 54 
39G N17 H23 SING N N 55 
39G C29 H24 SING N N 56 
39G C29 H25 SING N N 57 
39G C29 H26 SING N N 58 
# 
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 
39G SMILES           ACDLabs              12.01 "O=S(=O)(N(C)C)c1cc(c(cc1)C)NC(=O)c2c(n(nc2)c3ccccc3)CCC"                                                                                           
39G InChI            InChI                1.03  "InChI=1S/C22H26N4O3S/c1-5-9-21-19(15-23-26(21)17-10-7-6-8-11-17)22(27)24-20-14-18(13-12-16(20)2)30(28,29)25(3)4/h6-8,10-15H,5,9H2,1-4H3,(H,24,27)" 
39G InChIKey         InChI                1.03  MOBKKWWSLMVASV-UHFFFAOYSA-N                                                                                                                         
39G SMILES_CANONICAL CACTVS               3.385 "CCCc1n(ncc1C(=O)Nc2cc(ccc2C)[S](=O)(=O)N(C)C)c3ccccc3"                                                                                             
39G SMILES           CACTVS               3.385 "CCCc1n(ncc1C(=O)Nc2cc(ccc2C)[S](=O)(=O)N(C)C)c3ccccc3"                                                                                             
39G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCc1c(cnn1c2ccccc2)C(=O)Nc3cc(ccc3C)S(=O)(=O)N(C)C"                                                                                               
39G SMILES           "OpenEye OEToolkits" 1.9.2 "CCCc1c(cnn1c2ccccc2)C(=O)Nc3cc(ccc3C)S(=O)(=O)N(C)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 
39G "SYSTEMATIC NAME" ACDLabs              12.01 "N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide" 
39G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-(dimethylsulfamoyl)-2-methyl-phenyl]-1-phenyl-5-propyl-pyrazole-4-carboxamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
39G "Create component"  2014-07-11 RCSB 
39G "Modify descriptor" 2014-09-05 RCSB 
39G "Initial release"   2015-07-22 RCSB 
# 
