data_3KR
# 
_chem_comp.id                                    3KR 
_chem_comp.name                                  "1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 F3 N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-23 
_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                        516.487 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3KR 
_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        3KRY 
_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 
3KR S1   S1   S 0 1 N N N -1.922 64.831 28.684 2.477  -0.020 -1.432 S1   3KR 1  
3KR C2   C2   C 0 1 Y N N -1.821 63.170 29.034 0.982  -0.737 -0.837 C2   3KR 2  
3KR C3   C3   C 0 1 Y N N -0.627 62.651 29.542 -0.218 -0.069 -1.003 C3   3KR 3  
3KR C4   C4   C 0 1 Y N N -0.525 61.297 29.843 -1.391 -0.630 -0.538 C4   3KR 4  
3KR C5   C5   C 0 1 Y N N -1.636 60.463 29.650 -1.366 -1.864 0.095  C5   3KR 5  
3KR C6   C6   C 0 1 Y N N -2.819 60.993 29.150 -0.161 -2.532 0.260  C6   3KR 6  
3KR C7   C7   C 0 1 Y N N -2.920 62.341 28.838 1.009  -1.970 -0.212 C7   3KR 7  
3KR C8   C8   C 0 1 N N N -2.622 65.679 30.027 3.093  0.964  -0.038 C8   3KR 8  
3KR C9   C9   C 0 1 N N N -3.586 64.765 30.788 2.135  2.092  0.245  C9   3KR 9  
3KR N10  N10  N 0 1 N N N -4.817 64.468 30.322 1.638  2.824  -0.771 N10  3KR 10 
3KR O11  O11  O 0 1 N N N -5.635 63.938 31.062 0.864  3.736  -0.543 O11  3KR 11 
3KR O12  O12  O 0 1 N N N -2.911 65.033 27.328 3.328  -1.132 -1.672 O12  3KR 12 
3KR O13  O13  O 0 1 N N N -0.345 65.338 28.309 2.062  0.827  -2.495 O13  3KR 13 
3KR O14  O14  O 0 1 N N N -3.262 64.288 31.872 1.812  2.339  1.382  O14  3KR 14 
3KR C15  C15  C 0 1 N N N -1.468 66.111 30.958 3.216  0.073  1.202  C15  3KR 15 
3KR C16  C16  C 0 1 N N N -1.855 67.113 32.059 4.234  -1.036 0.929  C16  3KR 16 
3KR N17  N17  N 0 1 N N N -2.622 68.251 31.465 5.535  -0.438 0.604  N17  3KR 17 
3KR C18  C18  C 0 1 N N N -3.847 67.875 30.695 5.453  0.384  -0.611 C18  3KR 18 
3KR C19  C19  C 0 1 N N N -3.394 66.934 29.565 4.470  1.536  -0.385 C19  3KR 19 
3KR C20  C20  C 0 1 N N N -2.115 69.654 31.545 6.571  -1.471 0.471  C20  3KR 20 
3KR C21  C21  C 0 1 N N N -1.510 70.113 30.208 7.946  -0.806 0.381  C21  3KR 21 
3KR O22  O22  O 0 1 N N N -0.182 69.603 30.018 8.233  -0.138 1.612  O22  3KR 22 
3KR C23  C23  C 0 1 N N N 0.528  70.385 29.048 9.502  0.520  1.633  C23  3KR 23 
3KR O24  O24  O 0 1 N N N -1.603 59.158 29.943 -2.520 -2.417 0.554  O24  3KR 24 
3KR C25  C25  C 0 1 Y N N -0.602 58.451 30.451 -3.688 -1.783 0.270  C25  3KR 25 
3KR C26  C26  C 0 1 Y N N -0.080 58.765 31.710 -4.230 -1.865 -1.005 C26  3KR 26 
3KR C27  C27  C 0 1 Y N N 0.972  58.013 32.215 -5.418 -1.220 -1.293 C27  3KR 27 
3KR C28  C28  C 0 1 Y N N 1.481  56.968 31.448 -6.068 -0.492 -0.308 C28  3KR 28 
3KR C29  C29  C 0 1 Y N N 0.963  56.659 30.201 -5.527 -0.411 0.967  C29  3KR 29 
3KR C30  C30  C 0 1 Y N N -0.084 57.411 29.693 -4.343 -1.060 1.257  C30  3KR 30 
3KR O31  O31  O 0 1 N N N 2.488  56.253 31.925 -7.237 0.142  -0.592 O31  3KR 31 
3KR C32  C32  C 0 1 N N N 2.392  54.955 32.523 -7.852 0.874  0.470  C32  3KR 32 
3KR F33  F33  F 0 1 N N N 1.955  54.140 31.547 -6.980 1.873  0.915  F33  3KR 33 
3KR F34  F34  F 0 1 N N N 1.538  54.963 33.570 -9.036 1.460  0.008  F34  3KR 34 
3KR F35  F35  F 0 1 N N N 3.586  54.526 32.970 -8.144 0.005  1.528  F35  3KR 35 
3KR H3   H3   H 0 1 N N N 0.219  63.303 29.701 -0.236 0.892  -1.496 H3   3KR 36 
3KR H4   H4   H 0 1 N N N 0.401  60.891 30.222 -2.328 -0.107 -0.667 H4   3KR 37 
3KR H6   H6   H 0 1 N N N -3.672 60.347 29.002 -0.139 -3.493 0.753  H6   3KR 38 
3KR H7   H7   H 0 1 N N N -3.843 62.743 28.447 1.946  -2.491 -0.087 H7   3KR 39 
3KR H15  H15  H 0 1 N N N -1.082 65.207 31.452 3.549  0.673  2.049  H15  3KR 40 
3KR H15A H15A H 0 0 N N N -0.696 66.585 30.333 2.246  -0.371 1.428  H15A 3KR 41 
3KR H16  H16  H 0 1 N N N -2.479 66.606 32.810 4.334  -1.663 1.815  H16  3KR 42 
3KR H16A H16A H 0 0 N N N -0.943 67.499 32.537 3.894  -1.643 0.090  H16A 3KR 43 
3KR H18  H18  H 0 1 N N N -4.569 67.366 31.350 6.439  0.787  -0.843 H18  3KR 44 
3KR H18A H18A H 0 0 N N N -4.326 68.772 30.276 5.107  -0.230 -1.442 H18A 3KR 45 
3KR H19  H19  H 0 1 N N N -2.731 67.507 28.900 4.397  2.137  -1.291 H19  3KR 46 
3KR H19A H19A H 0 0 N N N -4.295 66.594 29.033 4.823  2.159  0.438  H19A 3KR 47 
3KR H20  H20  H 0 1 N N N -2.953 70.319 31.802 6.542  -2.129 1.340  H20  3KR 48 
3KR H20A H20A H 0 0 N N N -1.338 69.706 32.322 6.390  -2.054 -0.432 H20A 3KR 49 
3KR H21  H21  H 0 1 N N N -2.148 69.748 29.389 8.705  -1.566 0.194  H21  3KR 50 
3KR H21A H21A H 0 0 N N N -1.470 71.212 30.199 7.947  -0.083 -0.434 H21A 3KR 51 
3KR H23  H23  H 0 1 N N N 1.541  69.977 28.918 9.644  1.002  2.600  H23  3KR 52 
3KR H23A H23A H 0 0 N N N -0.007 70.351 28.087 10.293 -0.212 1.472  H23A 3KR 53 
3KR H23B H23B H 0 0 N N N 0.594  71.427 29.394 9.535  1.271  0.844  H23B 3KR 54 
3KR H26  H26  H 0 1 N N N -0.491 59.583 32.283 -3.723 -2.431 -1.772 H26  3KR 55 
3KR H27  H27  H 0 1 N N N 1.389  58.235 33.186 -5.839 -1.284 -2.285 H27  3KR 56 
3KR H29  H29  H 0 1 N N N 1.372  55.839 29.630 -6.034 0.156  1.734  H29  3KR 57 
3KR H30  H30  H 0 1 N N N -0.492 57.190 28.718 -3.924 -1.001 2.250  H30  3KR 58 
# 
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 
3KR S1  C2   SING N N 1  
3KR S1  C8   SING N N 2  
3KR S1  O12  DOUB N N 3  
3KR S1  O13  DOUB N N 4  
3KR C2  C3   DOUB Y N 5  
3KR C2  C7   SING Y N 6  
3KR C3  C4   SING Y N 7  
3KR C4  C5   DOUB Y N 8  
3KR C5  C6   SING Y N 9  
3KR C5  O24  SING N N 10 
3KR C6  C7   DOUB Y N 11 
3KR C8  C9   SING N N 12 
3KR C8  C15  SING N N 13 
3KR C8  C19  SING N N 14 
3KR C9  N10  SING N N 15 
3KR C9  O14  DOUB N N 16 
3KR N10 O11  DOUB N N 17 
3KR C15 C16  SING N N 18 
3KR C16 N17  SING N N 19 
3KR N17 C18  SING N N 20 
3KR N17 C20  SING N N 21 
3KR C18 C19  SING N N 22 
3KR C20 C21  SING N N 23 
3KR C21 O22  SING N N 24 
3KR O22 C23  SING N N 25 
3KR O24 C25  SING N N 26 
3KR C25 C26  DOUB Y N 27 
3KR C25 C30  SING Y N 28 
3KR C26 C27  SING Y N 29 
3KR C27 C28  DOUB Y N 30 
3KR C28 C29  SING Y N 31 
3KR C28 O31  SING N N 32 
3KR C29 C30  DOUB Y N 33 
3KR O31 C32  SING N N 34 
3KR C32 F33  SING N N 35 
3KR C32 F34  SING N N 36 
3KR C32 F35  SING N N 37 
3KR C3  H3   SING N N 38 
3KR C4  H4   SING N N 39 
3KR C6  H6   SING N N 40 
3KR C7  H7   SING N N 41 
3KR C15 H15  SING N N 42 
3KR C15 H15A SING N N 43 
3KR C16 H16  SING N N 44 
3KR C16 H16A SING N N 45 
3KR C18 H18  SING N N 46 
3KR C18 H18A SING N N 47 
3KR C19 H19  SING N N 48 
3KR C19 H19A SING N N 49 
3KR C20 H20  SING N N 50 
3KR C20 H20A SING N N 51 
3KR C21 H21  SING N N 52 
3KR C21 H21A SING N N 53 
3KR C23 H23  SING N N 54 
3KR C23 H23A SING N N 55 
3KR C23 H23B SING N N 56 
3KR C26 H26  SING N N 57 
3KR C27 H27  SING N N 58 
3KR C29 H29  SING N N 59 
3KR C30 H30  SING N N 60 
# 
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 
3KR SMILES_CANONICAL CACTVS               3.352 "COCCN1CCC(CC1)(C(=O)N=O)[S](=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2"                                                                                  
3KR SMILES           CACTVS               3.352 "COCCN1CCC(CC1)(C(=O)N=O)[S](=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2"                                                                                  
3KR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COCCN1CCC(CC1)(C(=O)N=O)S(=O)(=O)c2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F"                                                                                    
3KR SMILES           "OpenEye OEToolkits" 1.7.0 "COCCN1CCC(CC1)(C(=O)N=O)S(=O)(=O)c2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F"                                                                                    
3KR InChI            InChI                1.03  "InChI=1S/C22H23F3N2O7S/c1-32-15-14-27-12-10-21(11-13-27,20(28)26-29)35(30,31)19-8-6-17(7-9-19)33-16-2-4-18(5-3-16)34-22(23,24)25/h2-9H,10-15H2,1H3" 
3KR InChIKey         InChI                1.03  JMZMOQBVAXNXIQ-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 
3KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-(2-methoxyethyl)-N-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-piperidine-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 
3KR "Create component"     2009-12-23 RCSB 
3KR "Modify aromatic_flag" 2011-06-04 RCSB 
3KR "Modify descriptor"    2011-06-04 RCSB 
# 
