data_F1M
# 
_chem_comp.id                                    F1M 
_chem_comp.name                                  N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 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-(4-sulfamoyl-phenoxy)-acetamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-11 
_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                        526.045 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F1M 
_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        2ZJM 
_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 
F1M C1   C1   C  0 1 Y N N 33.807 41.645 2.117  -5.903 0.632  -0.412 C1   F1M 1  
F1M C2   C2   C  0 1 Y N N 33.904 42.825 2.908  -6.827 0.188  -1.353 C2   F1M 2  
F1M C3   C3   C  0 1 N N N 33.430 39.102 1.979  -4.511 0.269  1.640  C3   F1M 3  
F1M C7   C7   C  0 1 N N N 27.555 35.711 2.478  2.088  -0.269 0.992  C7   F1M 4  
F1M C8   C8   C  0 1 Y N N 33.965 40.264 4.119  -6.035 -1.484 0.709  C8   F1M 5  
F1M C11  C11  C  0 1 Y N N 34.089 41.423 4.876  -6.954 -1.925 -0.227 C11  F1M 6  
F1M C13  C13  C  0 1 N N N 30.936 39.353 2.480  -2.207 0.978  1.867  C13  F1M 7  
F1M C14  C14  C  0 1 N N N 31.821 37.195 1.792  -2.719 -1.214 0.970  C14  F1M 8  
F1M C16  C16  C  0 1 Y N N 22.976 35.765 0.011  8.093  0.210  1.002  C16  F1M 9  
F1M C19  C19  C  0 1 N N N 30.618 36.454 2.434  -1.370 -1.274 0.249  C19  F1M 10 
F1M C20  C20  C  0 1 N N N 29.382 37.377 2.446  -0.341 -0.456 1.033  C20  F1M 11 
F1M C22  C22  C  0 1 N N N 26.466 35.133 3.350  3.403  -0.275 0.255  C22  F1M 12 
F1M C27  C27  C  0 1 N N N 35.250 42.080 0.309  -6.169 2.954  0.024  C27  F1M 13 
F1M C30  C30  C  0 1 N N N 35.377 41.779 -1.162 -5.813 4.255  -0.698 C30  F1M 14 
F1M S    S    S  0 1 N N N 22.101 38.262 -0.815 9.933  0.055  -1.008 S    F1M 15 
F1M C    C    C  0 1 Y N N 33.742 40.365 2.734  -5.510 -0.208 0.618  C    F1M 16 
F1M N    N    N  0 1 N N N 32.145 38.466 2.474  -3.156 0.183  1.077  N    F1M 17 
F1M C4   C4   C  0 1 Y N N 23.032 37.160 0.191  8.298  0.023  -0.353 C4   F1M 18 
F1M C5   C5   C  0 1 Y N N 34.017 42.682 4.306  -7.350 -1.091 -1.258 C5   F1M 19 
F1M O    O    O  0 1 N N N 20.715 37.968 -0.621 9.808  0.391  -2.383 O    F1M 20 
F1M O6   O6   O  0 1 N N N 22.573 39.612 -0.650 10.717 0.807  -0.092 O6   F1M 21 
F1M O9   O9   O  0 1 N N N 33.925 41.705 0.732  -5.383 1.885  -0.505 O9   F1M 22 
F1M N10  N10  N  0 1 N N N 28.219 36.714 3.087  0.937  -0.462 0.318  N10  F1M 23 
F1M N12  N12  N  0 1 N N N 22.454 37.737 -2.438 10.512 -1.496 -0.956 N12  F1M 24 
F1M O15  O15  O  0 1 N N N 27.773 35.292 1.354  2.066  -0.091 2.191  O15  F1M 25 
F1M C17  C17  C  0 1 Y N N 23.823 37.739 1.176  7.221  -0.189 -1.194 C17  F1M 26 
F1M C18  C18  C  0 1 N N N 29.744 38.681 3.188  -0.843 0.984  1.172  C18  F1M 27 
F1M O21  O21  O  0 1 N N N 25.409 34.627 2.549  4.469  -0.052 1.181  O21  F1M 28 
F1M C23  C23  C  0 1 Y N N 24.604 35.514 1.820  5.730  -0.027 0.676  C23  F1M 29 
F1M O24  O24  O  0 1 N N N 33.905 44.033 2.199  -7.216 1.009  -2.365 O24  F1M 30 
F1M CL   CL   CL 0 0 N N N 34.202 41.269 6.541  -7.609 -3.528 -0.109 CL   F1M 31 
F1M C25  C25  C  0 1 Y N N 23.765 34.941 0.836  6.812  0.185  1.518  C25  F1M 32 
F1M C26  C26  C  0 1 Y N N 24.606 36.924 1.993  5.938  -0.214 -0.683 C26  F1M 33 
F1M C28  C28  C  0 1 N N N 34.361 45.206 2.858  -8.167 0.487  -3.295 C28  F1M 34 
F1M C29  C29  C  0 1 N N N 36.482 41.358 0.957  -5.882 3.107  1.520  C29  F1M 35 
F1M H3   H3   H  0 1 N N N 33.319 39.344 0.912  -4.728 1.304  1.905  H3   F1M 36 
F1M H3A  H3A  H  0 1 N N N 34.254 38.390 2.137  -4.574 -0.356 2.530  H3A  F1M 37 
F1M H8   H8   H  0 1 N N N 34.039 39.295 4.590  -5.728 -2.137 1.512  H8   F1M 38 
F1M H13  H13  H  0 1 N N N 31.183 40.285 3.010  -2.574 2.001  1.954  H13  F1M 39 
F1M H13A H13A H  0 0 N N N 30.650 39.554 1.437  -2.107 0.542  2.861  H13A F1M 40 
F1M H14  H14  H  0 1 N N N 32.702 36.538 1.848  -3.458 -1.784 0.406  H14  F1M 41 
F1M H14A H14A H  0 0 N N N 31.547 37.436 0.754  -2.616 -1.640 1.968  H14A F1M 42 
F1M H16  H16  H  0 1 N N N 22.339 35.334 -0.747 8.936  0.370  1.658  H16  F1M 43 
F1M H19  H19  H  0 1 N N N 30.392 35.550 1.849  -1.038 -2.310 0.184  H19  F1M 44 
F1M H19A H19A H  0 0 N N N 30.873 36.174 3.467  -1.475 -0.861 -0.754 H19A F1M 45 
F1M H20  H20  H  0 1 N N N 29.093 37.606 1.410  -0.206 -0.893 2.023  H20  F1M 46 
F1M H22  H22  H  0 1 N N N 26.884 34.315 3.956  3.542  -1.240 -0.232 H22  F1M 47 
F1M H22A H22A H  0 0 N N N 26.072 35.926 4.003  3.403  0.515  -0.495 H22A F1M 48 
F1M H27  H27  H  0 1 N N N 35.307 43.134 0.617  -7.227 2.735  -0.122 H27  F1M 49 
F1M H30  H30  H  0 1 N N N 35.408 42.722 -1.728 -6.017 4.147  -1.763 H30  F1M 50 
F1M H30A H30A H  0 0 N N N 36.303 41.213 -1.342 -6.412 5.071  -0.294 H30A F1M 51 
F1M H30B H30B H  0 0 N N N 34.513 41.183 -1.490 -4.755 4.474  -0.552 H30B F1M 52 
F1M H5   H5   H  0 1 N N N 34.048 43.559 4.935  -8.067 -1.438 -1.987 H5   F1M 53 
F1M HN10 HN10 H  0 0 N N N 27.921 37.018 3.992  0.955  -0.604 -0.642 HN10 F1M 54 
F1M HN12 HN12 H  0 0 N N N 22.522 38.533 -3.039 11.157 -1.795 -1.616 HN12 F1M 55 
F1M HN1A HN1A H  0 0 N N N 23.321 37.239 -2.446 10.206 -2.105 -0.266 HN1A F1M 56 
F1M H17  H17  H  0 1 N N N 23.831 38.811 1.308  7.384  -0.335 -2.252 H17  F1M 57 
F1M H18  H18  H  0 1 N N N 30.017 38.449 4.228  -0.940 1.432  0.184  H18  F1M 58 
F1M H18A H18A H  0 0 N N N 28.880 39.361 3.182  -0.134 1.560  1.767  H18A F1M 59 
F1M H25  H25  H  0 1 N N N 23.730 33.868 0.717  6.653  0.331  2.576  H25  F1M 60 
F1M H26  H26  H  0 1 N N N 25.219 37.368 2.763  5.097  -0.379 -1.341 H26  F1M 61 
F1M H28  H28  H  0 1 N N N 34.479 45.001 3.932  -7.754 -0.398 -3.779 H28  F1M 62 
F1M H28A H28A H  0 0 N N N 35.329 45.511 2.435  -9.082 0.220  -2.767 H28A F1M 63 
F1M H28B H28B H  0 0 N N N 33.628 46.014 2.717  -8.390 1.242  -4.049 H28B F1M 64 
F1M H29  H29  H  0 1 N N N 37.253 41.189 0.191  -6.244 2.227  2.051  H29  F1M 65 
F1M H29A H29A H  0 0 N N N 36.895 41.987 1.760  -4.807 3.208  1.675  H29A F1M 66 
F1M H29B H29B H  0 0 N N N 36.162 40.392 1.375  -6.389 3.994  1.898  H29B F1M 67 
# 
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 
F1M C1  C2   DOUB Y N 1  
F1M C1  C    SING Y N 2  
F1M C1  O9   SING N N 3  
F1M C2  C5   SING Y N 4  
F1M C2  O24  SING N N 5  
F1M C3  C    SING N N 6  
F1M C3  N    SING N N 7  
F1M C7  C22  SING N N 8  
F1M C7  N10  SING N N 9  
F1M C7  O15  DOUB N N 10 
F1M C8  C11  SING N N 11 
F1M C8  C    DOUB N N 12 
F1M C11 C5   DOUB Y N 13 
F1M C11 CL   SING Y N 14 
F1M C13 N    SING N N 15 
F1M C13 C18  SING Y N 16 
F1M C14 C19  SING N N 17 
F1M C14 N    SING N N 18 
F1M C16 C4   DOUB N N 19 
F1M C16 C25  SING N N 20 
F1M C19 C20  SING N N 21 
F1M C20 N10  SING N N 22 
F1M C20 C18  SING N N 23 
F1M C22 O21  SING N N 24 
F1M C27 C30  SING N N 25 
F1M C27 O9   SING Y N 26 
F1M C27 C29  SING Y N 27 
F1M S   C4   SING N N 28 
F1M S   O    DOUB N N 29 
F1M S   O6   DOUB N N 30 
F1M S   N12  SING N N 31 
F1M C4  C17  SING N N 32 
F1M C17 C26  DOUB N N 33 
F1M O21 C23  SING N N 34 
F1M C23 C25  DOUB N N 35 
F1M C23 C26  SING N N 36 
F1M O24 C28  SING N N 37 
F1M C3  H3   SING N N 38 
F1M C3  H3A  SING N N 39 
F1M C8  H8   SING N N 40 
F1M C13 H13  SING N N 41 
F1M C13 H13A SING N N 42 
F1M C14 H14  SING N N 43 
F1M C14 H14A SING N N 44 
F1M C16 H16  SING N N 45 
F1M C19 H19  SING N N 46 
F1M C19 H19A SING N N 47 
F1M C20 H20  SING N N 48 
F1M C22 H22  SING Y N 49 
F1M C22 H22A SING N N 50 
F1M C27 H27  SING N N 51 
F1M C30 H30  SING N N 52 
F1M C30 H30A SING N N 53 
F1M C30 H30B SING Y N 54 
F1M C5  H5   SING N N 55 
F1M N10 HN10 SING N N 56 
F1M N12 HN12 SING N N 57 
F1M N12 HN1A SING N N 58 
F1M C17 H17  SING Y N 59 
F1M C18 H18  SING Y N 60 
F1M C18 H18A SING N N 61 
F1M C25 H25  SING N N 62 
F1M C26 H26  SING N N 63 
F1M C28 H28  SING N N 64 
F1M C28 H28A SING N N 65 
F1M C28 H28B SING N N 66 
F1M C29 H29  SING N N 67 
F1M C29 H29A SING N N 68 
F1M C29 H29B SING N N 69 
# 
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 
F1M SMILES           ACDLabs              10.04 O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)cc3                                                                                                                                         
F1M InChI            InChI                1.02b InChI=1/C24H32ClN3O6S/c1-16(2)34-24-17(12-18(25)13-22(24)32-3)14-28-10-8-19(9-11-28)27-23(29)15-33-20-4-6-21(7-5-20)35(26,30)31/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3,(H,27,29)(H2,26,30,31)/f/h27H,26H2 
F1M InChIKey         InChI                1.02b QVZLZLJHCAPQQC-AEPMWGQWCO                                                                                                                                                                               
F1M SMILES_CANONICAL CACTVS               3.341 COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3)[S](N)(=O)=O)c1OC(C)C                                                                                                                                         
F1M SMILES           CACTVS               3.341 COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3)[S](N)(=O)=O)c1OC(C)C                                                                                                                                         
F1M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Oc1c(cc(cc1OC)Cl)CN2CCC(CC2)NC(=O)COc3ccc(cc3)S(=O)(=O)N                                                                                                                                           
F1M SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Oc1c(cc(cc1OC)Cl)CN2CCC(CC2)NC(=O)COc3ccc(cc3)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 
F1M "SYSTEMATIC NAME" ACDLabs              10.04 N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide         
F1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[1-[(5-chloro-3-methoxy-2-propan-2-yloxy-phenyl)methyl]piperidin-4-yl]-2-(4-sulfamoylphenoxy)ethanamide 
# 
