data_SK4
# 
_chem_comp.id                                    SK4 
_chem_comp.name                                  "4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-16 
_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                        371.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SK4 
_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        3FRG 
_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 
SK4 O23  O23  O 0 1 N N N 50.321 48.539 64.357 4.948  1.634  0.338  O23  SK4 1  
SK4 S18  S18  S 0 1 N N N 49.882 48.192 65.674 3.546  1.865  0.333  S18  SK4 2  
SK4 O22  O22  O 0 1 N N N 50.105 49.201 66.677 2.873  2.319  1.500  O22  SK4 3  
SK4 C21  C21  C 0 1 N N N 50.647 46.694 66.175 3.071  2.866  -1.105 C21  SK4 4  
SK4 C12  C12  C 0 1 Y N N 48.172 47.801 65.673 2.845  0.280  0.016  C12  SK4 5  
SK4 C17  C17  C 0 1 Y N N 47.437 47.959 66.830 3.622  -0.708 -0.581 C17  SK4 6  
SK4 C11  C11  C 0 1 Y N N 46.092 47.676 66.857 3.109  -1.944 -0.839 C11  SK4 7  
SK4 C5   C5   C 0 1 Y N N 45.474 47.212 65.703 1.778  -2.233 -0.500 C5   SK4 8  
SK4 N10  N10  N 0 1 Y N N 44.120 46.946 65.762 1.255  -3.443 -0.744 N10  SK4 9  
SK4 C7   C7   C 0 1 Y N N 43.496 46.524 64.659 0.018  -3.738 -0.438 C7   SK4 10 
SK4 C13  C13  C 0 1 Y N N 44.168 46.284 63.472 -0.836 -2.801 0.166  C13  SK4 11 
SK4 C8   C8   C 0 1 N N N 43.362 45.863 62.270 -2.224 -3.164 0.498  C8   SK4 12 
SK4 O14  O14  O 0 1 N N N 43.840 46.062 61.163 -2.986 -2.321 0.931  O14  SK4 13 
SK4 N3   N3   N 0 1 N N N 42.055 45.488 62.464 -2.649 -4.431 0.322  N3   SK4 14 
SK4 C2   C2   C 0 1 Y N N 46.204 47.049 64.518 0.991  -1.225 0.107  C2   SK4 15 
SK4 C6   C6   C 0 1 Y N N 47.580 47.324 64.518 1.550  0.034  0.363  C6   SK4 16 
SK4 C1   C1   C 0 1 Y N N 45.533 46.572 63.363 -0.352 -1.515 0.449  C1   SK4 17 
SK4 N4   N4   N 0 1 N N N 46.301 46.335 62.168 -1.157 -0.566 1.041  N4   SK4 18 
SK4 C9   C9   C 0 1 Y N N 47.584 45.698 62.006 -1.865 0.342  0.250  C9   SK4 19 
SK4 C15  C15  C 0 1 Y N N 48.416 45.915 60.954 -2.573 1.378  0.844  C15  SK4 20 
SK4 C19  C19  C 0 1 Y N N 49.627 45.268 60.867 -3.273 2.277  0.055  C19  SK4 21 
SK4 O25  O25  O 0 1 N N N 50.394 45.509 59.787 -3.967 3.293  0.633  O25  SK4 22 
SK4 C26  C26  C 0 1 N N N 49.972 46.411 58.783 -4.666 4.181  -0.241 C26  SK4 23 
SK4 C24  C24  C 0 1 Y N N 50.055 44.382 61.865 -3.266 2.139  -1.326 C24  SK4 24 
SK4 C20  C20  C 0 1 Y N N 49.220 44.139 62.946 -2.562 1.107  -1.916 C20  SK4 25 
SK4 C16  C16  C 0 1 Y N N 47.986 44.802 62.998 -1.858 0.212  -1.134 C16  SK4 26 
SK4 H21  H21  H 0 1 N N N 50.807 46.052 65.296 3.259  2.302  -2.018 H21  SK4 27 
SK4 H21A H21A H 0 0 N N N 51.615 46.917 66.647 2.011  3.111  -1.042 H21A SK4 28 
SK4 H21B H21B H 0 0 N N N 49.998 46.174 66.895 3.657  3.785  -1.117 H21B SK4 29 
SK4 H17  H17  H 0 1 N N N 47.925 48.310 67.727 4.647  -0.492 -0.845 H17  SK4 30 
SK4 H11  H11  H 0 1 N N N 45.523 47.813 67.765 3.726  -2.700 -1.303 H11  SK4 31 
SK4 H7   H7   H 0 1 N N N 42.428 46.364 64.694 -0.357 -4.727 -0.656 H7   SK4 32 
SK4 HN3  HN3  H 0 1 N N N 41.848 45.477 63.442 -2.041 -5.103 -0.023 HN3  SK4 33 
SK4 HN3A HN3A H 0 0 N N N 41.408 45.260 61.736 -3.563 -4.670 0.541  HN3A SK4 34 
SK4 H6   H6   H 0 1 N N N 48.169 47.165 63.627 0.957  0.806  0.830  H6   SK4 35 
SK4 HN4  HN4  H 0 1 N N N 45.880 46.662 61.322 -1.232 -0.528 2.008  HN4  SK4 36 
SK4 H15  H15  H 0 1 N N N 48.123 46.604 60.176 -2.577 1.484  1.918  H15  SK4 37 
SK4 H26  H26  H 0 1 N N N 49.862 47.417 59.215 -3.957 4.658  -0.917 H26  SK4 38 
SK4 H26A H26A H 0 0 N N N 50.720 46.438 57.977 -5.398 3.619  -0.820 H26A SK4 39 
SK4 H26B H26B H 0 0 N N N 49.005 46.080 58.376 -5.176 4.944  0.348  H26B SK4 40 
SK4 H24  H24  H 0 1 N N N 51.017 43.897 61.794 -3.812 2.839  -1.941 H24  SK4 41 
SK4 H20  H20  H 0 1 N N N 49.514 43.455 63.729 -2.559 1.001  -2.991 H20  SK4 42 
SK4 H16  H16  H 0 1 N N N 47.326 44.614 63.832 -1.304 -0.591 -1.598 H16  SK4 43 
# 
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 
SK4 O23 S18  DOUB N N 1  
SK4 S18 O22  DOUB N N 2  
SK4 S18 C21  SING N N 3  
SK4 S18 C12  SING N N 4  
SK4 C12 C17  DOUB Y N 5  
SK4 C12 C6   SING Y N 6  
SK4 C17 C11  SING Y N 7  
SK4 C11 C5   DOUB Y N 8  
SK4 C5  N10  SING Y N 9  
SK4 C5  C2   SING Y N 10 
SK4 N10 C7   DOUB Y N 11 
SK4 C7  C13  SING Y N 12 
SK4 C13 C8   SING N N 13 
SK4 C13 C1   DOUB Y N 14 
SK4 C8  O14  DOUB N N 15 
SK4 C8  N3   SING N N 16 
SK4 C2  C6   DOUB Y N 17 
SK4 C2  C1   SING Y N 18 
SK4 C1  N4   SING N N 19 
SK4 N4  C9   SING N N 20 
SK4 C9  C15  DOUB Y N 21 
SK4 C9  C16  SING Y N 22 
SK4 C15 C19  SING Y N 23 
SK4 C19 O25  SING N N 24 
SK4 C19 C24  DOUB Y N 25 
SK4 O25 C26  SING N N 26 
SK4 C24 C20  SING Y N 27 
SK4 C20 C16  DOUB Y N 28 
SK4 C21 H21  SING N N 29 
SK4 C21 H21A SING N N 30 
SK4 C21 H21B SING N N 31 
SK4 C17 H17  SING N N 32 
SK4 C11 H11  SING N N 33 
SK4 C7  H7   SING N N 34 
SK4 N3  HN3  SING N N 35 
SK4 N3  HN3A SING N N 36 
SK4 C6  H6   SING N N 37 
SK4 N4  HN4  SING N N 38 
SK4 C15 H15  SING N N 39 
SK4 C26 H26  SING N N 40 
SK4 C26 H26A SING N N 41 
SK4 C26 H26B SING N N 42 
SK4 C24 H24  SING N N 43 
SK4 C20 H20  SING N N 44 
SK4 C16 H16  SING N N 45 
# 
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 
SK4 SMILES           ACDLabs              10.04 "O=S(=O)(c1ccc2ncc(c(c2c1)Nc3cccc(OC)c3)C(=O)N)C"                                                                                      
SK4 SMILES_CANONICAL CACTVS               3.341 "COc1cccc(Nc2c(cnc3ccc(cc23)[S](C)(=O)=O)C(N)=O)c1"                                                                                    
SK4 SMILES           CACTVS               3.341 "COc1cccc(Nc2c(cnc3ccc(cc23)[S](C)(=O)=O)C(N)=O)c1"                                                                                    
SK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)Nc2c3cc(ccc3ncc2C(=O)N)S(=O)(=O)C"                                                                                        
SK4 SMILES           "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)Nc2c3cc(ccc3ncc2C(=O)N)S(=O)(=O)C"                                                                                        
SK4 InChI            InChI                1.03  "InChI=1S/C18H17N3O4S/c1-25-12-5-3-4-11(8-12)21-17-14-9-13(26(2,23)24)6-7-16(14)20-10-15(17)18(19)22/h3-10H,1-2H3,(H2,19,22)(H,20,21)" 
SK4 InChIKey         InChI                1.03  SEAXCOHUTXPNQE-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 
SK4 "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide" 
SK4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(3-methoxyphenyl)amino]-6-methylsulfonyl-quinoline-3-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 
SK4 "Create component"     2009-01-16 RCSB 
SK4 "Modify aromatic_flag" 2011-06-04 RCSB 
SK4 "Modify descriptor"    2011-06-04 RCSB 
# 
