data_F1N
# 
_chem_comp.id                                    F1N 
_chem_comp.name                                  N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 Cl N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-23 
_chem_comp.pdbx_modified_date                    2009-01-16 
_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                        540.072 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F1N 
_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        2ZJN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
F1N C31  C31  C  0 1 N N N 79.538 39.798 19.332 -4.823 -2.574 -0.299 C31  F1N 1  
F1N C28  C28  C  0 1 Y N N 78.930 39.267 22.448 -6.921 -0.298 -1.201 C28  F1N 2  
F1N C27  C27  C  0 1 Y N N 79.175 38.661 23.686 -7.127 1.040  -1.497 C27  F1N 3  
F1N C26  C26  C  0 1 Y N N 79.282 37.275 23.779 -6.627 2.019  -0.656 C26  F1N 4  
F1N C24  C24  C  0 1 Y N N 78.900 37.091 21.405 -5.703 0.331  0.773  C24  F1N 5  
F1N C23  C23  C  0 1 N N N 78.743 36.215 20.179 -4.929 -0.051 2.008  C23  F1N 6  
F1N C22  C22  C  0 1 N N N 76.481 33.323 19.671 -1.450 -1.460 2.304  C22  F1N 7  
F1N C17  C17  C  0 1 N N N 75.119 34.009 19.776 -0.666 -0.265 1.755  C17  F1N 8  
F1N C12  C12  C  0 1 N N N 69.252 31.545 17.248 5.791  2.891  0.786  C12  F1N 9  
F1N C11  C11  C  0 1 Y N N 69.371 32.714 18.192 6.155  1.513  0.298  C11  F1N 10 
F1N C10  C10  C  0 1 Y N N 68.566 33.836 18.000 7.439  1.250  -0.136 C10  F1N 11 
F1N C9   C9   C  0 1 Y N N 68.656 34.931 18.861 7.774  -0.015 -0.584 C9   F1N 12 
F1N C8   C8   C  0 1 Y N N 69.567 34.897 19.919 6.825  -1.020 -0.598 C8   F1N 13 
F1N C7   C7   C  0 1 Y N N 70.370 33.773 20.110 5.538  -0.762 -0.164 C7   F1N 14 
F1N C6   C6   C  0 1 Y N N 70.278 32.679 19.244 5.201  0.504  0.291  C6   F1N 15 
F1N C3   C3   C  0 1 N N N 72.285 31.546 20.154 3.009  -0.326 0.687  C3   F1N 16 
F1N C2   C2   C  0 1 N N N 73.377 32.320 19.461 1.671  0.141  1.199  C2   F1N 17 
F1N CL36 CL36 CL 0 0 N N N 79.594 36.493 25.363 -6.886 3.695  -1.028 CL36 F1N 18 
F1N O34  O34  O  0 1 N N N 78.818 40.634 22.339 -7.411 -1.261 -2.026 O34  F1N 19 
F1N C35  C35  C  0 1 N N N 79.535 41.527 23.192 -8.130 -0.823 -3.181 C35  F1N 20 
F1N C29  C29  C  0 1 Y N N 78.796 38.480 21.308 -6.206 -0.654 -0.061 C29  F1N 21 
F1N O30  O30  O  0 1 N N N 78.551 39.070 20.084 -6.002 -1.966 0.233  O30  F1N 22 
F1N C33  C33  C  0 1 N N N 79.243 39.666 17.842 -4.351 -3.683 0.644  C33  F1N 23 
F1N C32  C32  C  0 1 N N N 80.965 39.346 19.635 -5.133 -3.170 -1.673 C32  F1N 24 
F1N C25  C25  C  0 1 Y N N 79.144 36.491 22.639 -5.922 1.665  0.479  C25  F1N 25 
F1N N20  N20  N  0 1 N N N 77.571 35.357 20.329 -3.549 -0.389 1.636  N20  F1N 26 
F1N C21  C21  C  0 1 N N N 77.581 34.320 19.299 -2.831 -0.990 2.767  C21  F1N 27 
F1N C19  C19  C  0 1 N N N 76.337 36.143 20.264 -2.839 0.790  1.123  C19  F1N 28 
F1N C18  C18  C  0 1 N N N 75.216 35.207 20.717 -1.458 0.373  0.611  C18  F1N 29 
F1N N4   N4   N  0 1 N N N 74.122 33.078 20.265 0.635  -0.719 1.257  N4   F1N 30 
F1N O1   O1   O  0 1 N N N 73.537 32.226 18.252 1.528  1.290  1.560  O1   F1N 31 
F1N O5   O5   O  0 1 N N N 71.062 31.561 19.411 3.938  0.759  0.723  O5   F1N 32 
F1N S13  S13  S  0 1 N N N 67.717 36.206 18.614 9.414  -0.347 -1.138 S13  F1N 33 
F1N O15  O15  O  0 1 N N N 66.367 35.763 18.416 9.324  -1.465 -2.010 O15  F1N 34 
F1N O16  O16  O  0 1 N N N 67.759 37.112 19.735 9.965  0.902  -1.529 O16  F1N 35 
F1N N14  N14  N  0 1 N N N 68.228 36.971 17.304 10.283 -0.850 0.179  N14  F1N 36 
F1N H31  H31  H  0 1 N N N 79.473 40.853 19.636 -4.039 -1.823 -0.397 H31  F1N 37 
F1N H27  H27  H  0 1 N N N 79.281 39.270 24.572 -7.678 1.318  -2.383 H27  F1N 38 
F1N H23  H23  H  0 1 N N N 78.617 36.851 19.290 -4.923 0.786  2.707  H23  F1N 39 
F1N H23A H23A H  0 0 N N N 79.639 35.588 20.064 -5.399 -0.914 2.480  H23A F1N 40 
F1N H22  H22  H  0 1 N N N 76.726 32.870 20.643 -1.564 -2.210 1.521  H22  F1N 41 
F1N H22A H22A H  0 0 N N N 76.425 32.558 18.883 -0.911 -1.893 3.147  H22A F1N 42 
F1N H17  H17  H  0 1 N N N 74.818 34.355 18.776 -0.518 0.468  2.548  H17  F1N 43 
F1N H12  H12  H  0 1 N N N 69.223 31.912 16.211 5.435  3.490  -0.052 H12  F1N 44 
F1N H12A H12A H  0 0 N N N 70.118 30.880 17.377 5.005  2.815  1.538  H12A F1N 45 
F1N H12B H12B H  0 0 N N N 68.328 30.990 17.466 6.669  3.365  1.224  H12B F1N 46 
F1N H10  H10  H  0 1 N N N 67.866 33.858 17.178 8.183  2.033  -0.127 H10  F1N 47 
F1N H8   H8   H  0 1 N N N 69.650 35.740 20.589 7.088  -2.007 -0.947 H8   F1N 48 
F1N H7   H7   H  0 1 N N N 71.068 33.747 20.933 4.797  -1.547 -0.176 H7   F1N 49 
F1N H3   H3   H  0 1 N N N 72.613 30.502 20.270 3.375  -1.139 1.314  H3   F1N 50 
F1N H3A  H3A  H  0 1 N N N 72.097 32.020 21.129 2.902  -0.679 -0.339 H3A  F1N 51 
F1N H35  H35  H  0 1 N N N 79.719 41.040 24.161 -7.479 -0.209 -3.803 H35  F1N 52 
F1N H35A H35A H  0 0 N N N 80.496 41.788 22.724 -8.465 -1.689 -3.751 H35A F1N 53 
F1N H35B H35B H  0 0 N N N 78.942 42.440 23.348 -8.994 -0.236 -2.870 H35B F1N 54 
F1N H33  H33  H  0 1 N N N 78.155 39.634 17.685 -5.135 -4.434 0.742  H33  F1N 55 
F1N H33A H33A H  0 0 N N N 79.666 40.529 17.307 -3.453 -4.147 0.238  H33A F1N 56 
F1N H33B H33B H  0 0 N N N 79.696 38.739 17.460 -4.130 -3.258 1.623  H33B F1N 57 
F1N H32  H32  H  0 1 N N N 81.523 39.237 18.694 -4.234 -3.634 -2.079 H32  F1N 58 
F1N H32A H32A H  0 0 N N N 81.460 40.095 20.270 -5.917 -3.921 -1.575 H32A F1N 59 
F1N H32B H32B H  0 0 N N N 80.940 38.379 20.160 -5.469 -2.380 -2.345 H32B F1N 60 
F1N H25  H25  H  0 1 N N N 79.226 35.416 22.710 -5.533 2.431  1.133  H25  F1N 61 
F1N H21  H21  H  0 1 N N N 78.560 33.818 19.268 -3.396 -1.842 3.144  H21  F1N 62 
F1N H21A H21A H  0 0 N N N 77.403 34.751 18.303 -2.716 -0.250 3.559  H21A F1N 63 
F1N H19  H19  H  0 1 N N N 76.401 37.020 20.925 -3.411 1.232  0.307  H19  F1N 64 
F1N H19A H19A H  0 0 N N N 76.156 36.523 19.248 -2.724 1.522  1.923  H19A F1N 65 
F1N H18  H18  H  0 1 N N N 74.261 35.753 20.708 -0.926 1.251  0.244  H18  F1N 66 
F1N H18A H18A H  0 0 N N N 75.435 34.849 21.734 -1.573 -0.348 -0.199 H18A F1N 67 
F1N HN4  HN4  H  0 1 N N N 73.987 33.001 21.253 0.750  -1.637 0.969  HN4  F1N 68 
F1N HN14 HN14 H  0 0 N N N 68.335 37.945 17.506 11.021 -1.470 0.065  HN14 F1N 69 
F1N HN1A HN1A H  0 0 N N N 69.108 36.592 17.019 10.056 -0.525 1.064  HN1A F1N 70 
# 
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 
F1N C31 O30  SING N N 1  
F1N C31 C33  SING N N 2  
F1N C31 C32  SING N N 3  
F1N C28 C27  DOUB N N 4  
F1N C28 O34  SING Y N 5  
F1N C28 C29  SING N N 6  
F1N C27 C26  SING Y N 7  
F1N C26 CL36 SING Y N 8  
F1N C26 C25  DOUB N N 9  
F1N C24 C23  SING N N 10 
F1N C24 C29  DOUB Y N 11 
F1N C24 C25  SING N N 12 
F1N C23 N20  SING Y N 13 
F1N C22 C17  SING Y N 14 
F1N C22 C21  SING N N 15 
F1N C17 C18  SING N N 16 
F1N C17 N4   SING N N 17 
F1N C12 C11  SING N N 18 
F1N C11 C10  DOUB N N 19 
F1N C11 C6   SING N N 20 
F1N C10 C9   SING N N 21 
F1N C9  C8   DOUB N N 22 
F1N C9  S13  SING N N 23 
F1N C8  C7   SING N N 24 
F1N C7  C6   DOUB N N 25 
F1N C6  O5   SING N N 26 
F1N C3  C2   SING N N 27 
F1N C3  O5   SING N N 28 
F1N C2  N4   SING Y N 29 
F1N C2  O1   DOUB Y N 30 
F1N O34 C35  SING Y N 31 
F1N C29 O30  SING N N 32 
F1N N20 C21  SING Y N 33 
F1N N20 C19  SING N N 34 
F1N C19 C18  SING Y N 35 
F1N S13 O15  DOUB N N 36 
F1N S13 O16  DOUB Y N 37 
F1N S13 N14  SING N N 38 
F1N C31 H31  SING N N 39 
F1N C27 H27  SING N N 40 
F1N C23 H23  SING N N 41 
F1N C23 H23A SING N N 42 
F1N C22 H22  SING N N 43 
F1N C22 H22A SING N N 44 
F1N C17 H17  SING N N 45 
F1N C12 H12  SING N N 46 
F1N C12 H12A SING N N 47 
F1N C12 H12B SING N N 48 
F1N C10 H10  SING N N 49 
F1N C8  H8   SING N N 50 
F1N C7  H7   SING N N 51 
F1N C3  H3   SING N N 52 
F1N C3  H3A  SING N N 53 
F1N C35 H35  SING N N 54 
F1N C35 H35A SING N N 55 
F1N C35 H35B SING N N 56 
F1N C33 H33  SING N N 57 
F1N C33 H33A SING N N 58 
F1N C33 H33B SING N N 59 
F1N C32 H32  SING N N 60 
F1N C32 H32A SING N N 61 
F1N C32 H32B SING N N 62 
F1N C25 H25  SING N N 63 
F1N C21 H21  SING N N 64 
F1N C21 H21A SING N N 65 
F1N C19 H19  SING N N 66 
F1N C19 H19A SING N N 67 
F1N C18 H18  SING N N 68 
F1N C18 H18A SING N N 69 
F1N N4  HN4  SING N N 70 
F1N N14 HN14 SING N N 71 
F1N N14 HN1A SING N N 72 
# 
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 
F1N SMILES           ACDLabs              10.04 O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)c(c3)C                                                                                                                                         
F1N InChI            InChI                1.02b InChI=1/C25H34ClN3O6S/c1-16(2)35-25-18(12-19(26)13-23(25)33-4)14-29-9-7-20(8-10-29)28-24(30)15-34-22-6-5-21(11-17(22)3)36(27,31)32/h5-6,11-13,16,20H,7-10,14-15H2,1-4H3,(H,28,30)(H2,27,31,32)/f/h28H,27H2 
F1N InChIKey         InChI                1.02b IWMCULWPLNDDNK-HUCVSMBFCC                                                                                                                                                                                  
F1N SMILES_CANONICAL CACTVS               3.341 COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C                                                                                                                                           
F1N SMILES           CACTVS               3.341 COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C                                                                                                                                           
F1N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(ccc1OCC(=O)NC2CCN(CC2)Cc3cc(cc(c3OC(C)C)OC)Cl)S(=O)(=O)N                                                                                                                                             
F1N SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(ccc1OCC(=O)NC2CCN(CC2)Cc3cc(cc(c3OC(C)C)OC)Cl)S(=O)(=O)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 
F1N "SYSTEMATIC NAME" ACDLabs              10.04 N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide          
F1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[1-[(5-chloro-3-methoxy-2-propan-2-yloxy-phenyl)methyl]piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)ethanamide 
# 
