data_24F
# 
_chem_comp.id                                    24F 
_chem_comp.name                                  "(2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H30 N2 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-26 
_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                        510.624 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     24F 
_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        3ELM 
_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 
24F C01  C01  C 0 1 Y N N 25.369 -0.174 60.140 6.509  2.047  -0.414 C01  24F 1  
24F C02  C02  C 0 1 Y N N 25.385 0.595  61.352 5.675  1.607  -1.434 C02  24F 2  
24F C03  C03  C 0 1 Y N N 24.179 1.117  61.898 4.686  0.684  -1.168 C03  24F 3  
24F C04  C04  C 0 1 Y N N 22.916 0.889  61.254 4.522  0.192  0.128  C04  24F 4  
24F C05  C05  C 0 1 Y N N 22.894 0.119  60.040 5.362  0.638  1.151  C05  24F 5  
24F C06  C06  C 0 1 Y N N 24.099 -0.403 59.491 6.349  1.561  0.877  C06  24F 6  
24F O07  O07  O 0 1 N N N 26.542 -0.672 59.612 7.486  2.952  -0.681 O07  24F 7  
24F C08  C08  C 0 1 N N N 26.585 -1.908 58.878 8.307  3.362  0.414  C08  24F 8  
24F C09  C09  C 0 1 Y N N 21.662 1.438  61.831 3.462  -0.797 0.418  C09  24F 9  
24F C10  C10  C 0 1 Y N N 21.646 2.551  62.677 3.213  -1.339 1.626  C10  24F 10 
24F C11  C11  C 0 1 Y N N 20.276 2.876  63.051 2.169  -2.241 1.649  C11  24F 11 
24F C12  C12  C 0 1 Y N N 19.378 1.994  62.467 1.567  -2.440 0.473  C12  24F 12 
24F S13  S13  S 0 1 Y N N 20.095 0.789  61.490 2.327  -1.443 -0.760 S13  24F 13 
24F S14  S14  S 0 1 N N N 17.635 2.103  62.665 0.212  -3.532 0.200  S14  24F 14 
24F N15  N15  N 0 1 N N N 17.045 2.999  61.419 -1.176 -2.661 0.443  N15  24F 15 
24F O16  O16  O 0 1 N N N 17.041 0.781  62.486 0.238  -3.867 -1.181 O16  24F 16 
24F O17  O17  O 0 1 N N N 17.289 2.800  63.896 0.263  -4.502 1.237  O17  24F 17 
24F C18  C18  C 0 1 N N R 17.442 4.418  61.245 -1.508 -1.549 -0.451 C18  24F 18 
24F C19  C19  C 0 1 N N N 18.708 4.475  60.339 -2.432 -2.036 -1.537 C19  24F 19 
24F OM0  OM0  O 0 1 N N N 19.592 5.283  60.652 -2.871 -1.183 -2.477 OM0  24F 20 
24F O21  O21  O 0 1 N N N 18.751 3.716  59.337 -2.777 -3.193 -1.563 O21  24F 21 
24F C22  C22  C 0 1 N N N 16.244 5.238  60.703 -2.200 -0.442 0.348  C22  24F 22 
24F C23  C23  C 0 1 N N N 16.622 6.666  60.204 -3.481 -0.993 0.979  C23  24F 23 
24F C24  C24  C 0 1 N N N 15.400 7.481  59.733 -4.152 0.108  1.806  C24  24F 24 
24F N25  N25  N 0 1 N N N 14.371 7.520  60.799 -4.358 1.284  0.950  N25  24F 25 
24F C26  C26  C 0 1 N N N 13.920 6.198  61.294 -3.207 1.840  0.225  C26  24F 26 
24F C27  C27  C 0 1 N N N 15.112 5.329  61.761 -2.547 0.720  -0.585 C27  24F 27 
24F C28  C28  C 0 1 N N N 28.030 -2.160 58.452 9.343  4.376  -0.077 C28  24F 28 
24F C29  C29  C 0 1 N N N 13.757 8.617  61.210 -5.579 1.842  0.831  C29  24F 29 
24F O30  O30  O 0 1 N N N 14.398 9.810  60.767 -5.753 2.920  0.043  O30  24F 30 
24F O31  O31  O 0 1 N N N 12.750 8.696  61.908 -6.523 1.373  1.436  O31  24F 31 
24F C32  C32  C 0 1 N N N 13.774 11.081 61.032 -7.095 3.468  -0.037 C32  24F 32 
24F C33  C33  C 0 1 N N N 13.795 11.961 59.767 -7.017 4.975  -0.292 C33  24F 33 
24F C34  C34  C 0 1 N N N 14.524 11.757 62.179 -7.853 2.796  -1.184 C34  24F 34 
24F H02  H02  H 0 1 N N N 26.323 0.779  61.855 5.802  1.988  -2.436 H02  24F 35 
24F H03  H03  H 0 1 N N N 24.214 1.693  62.811 4.038  0.342  -1.961 H03  24F 36 
24F H05  H05  H 0 1 N N N 21.955 -0.065 59.540 5.239  0.260  2.155  H05  24F 37 
24F H06  H06  H 0 1 N N N 24.063 -0.978 58.577 7.000  1.905  1.667  H06  24F 38 
24F H08  H08  H 0 1 N N N 26.233 -2.734 59.514 7.686  3.821  1.183  H08  24F 39 
24F H08A H08A H 0 0 N N N 25.934 -1.847 57.993 8.818  2.494  0.830  H08A 24F 40 
24F H10  H10  H 0 1 N N N 22.522 3.091  63.005 3.784  -1.087 2.507  H10  24F 41 
24F H11  H11  H 0 1 N N N 19.996 3.695  63.697 1.862  -2.750 2.551  H11  24F 42 
24F HN15 HN15 H 0 0 N N N 17.336 2.530  60.585 -1.769 -2.888 1.176  HN15 24F 43 
24F H18  H18  H 0 1 N N N 17.711 4.879  62.207 -0.595 -1.157 -0.898 H18  24F 44 
24F HOM0 HOM0 H 0 0 N N N 20.300 5.238  60.021 -3.462 -1.542 -3.153 HOM0 24F 45 
24F H22  H22  H 0 1 N N N 15.889 4.686  59.821 -1.531 -0.090 1.134  H22  24F 46 
24F H23  H23  H 0 1 N N N 17.100 7.207  61.034 -4.160 -1.322 0.192  H23  24F 47 
24F H23A H23A H 0 0 N N N 17.295 6.549  59.342 -3.236 -1.836 1.625  H23A 24F 48 
24F H24  H24  H 0 1 N N N 15.718 8.508  59.498 -5.114 -0.248 2.175  H24  24F 49 
24F H24A H24A H 0 0 N N N 14.973 7.005  58.838 -3.512 0.376  2.646  H24A 24F 50 
24F H26  H26  H 0 1 N N N 13.239 6.352  62.144 -3.546 2.627  -0.449 H26  24F 51 
24F H26A H26A H 0 0 N N N 13.413 5.675  60.470 -2.490 2.249  0.936  H26A 24F 52 
24F H27  H27  H 0 1 N N N 14.742 4.312  61.961 -1.636 1.097  -1.051 H27  24F 53 
24F H27A H27A H 0 0 N N N 15.535 5.801  62.660 -3.235 0.374  -1.356 H27A 24F 54 
24F H28  H28  H 0 1 N N N 28.084 -2.221 57.355 8.832  5.245  -0.493 H28  24F 55 
24F H28A H28A H 0 0 N N N 28.666 -1.335 58.805 9.969  4.689  0.759  H28A 24F 56 
24F H28B H28B H 0 0 N N N 28.381 -3.106 58.889 9.965  3.918  -0.845 H28B 24F 57 
24F H32  H32  H 0 1 N N N 12.722 10.934 61.317 -7.619 3.285  0.901  H32  24F 58 
24F H33  H33  H 0 1 N N N 13.800 13.022 60.058 -6.493 5.158  -1.230 H33  24F 59 
24F H33A H33A H 0 0 N N N 14.698 11.738 59.180 -8.024 5.386  -0.352 H33A 24F 60 
24F H33B H33B H 0 0 N N N 12.902 11.752 59.160 -6.477 5.453  0.525  H33B 24F 61 
24F H34  H34  H 0 1 N N N 15.572 11.919 61.887 -8.861 3.208  -1.244 H34  24F 62 
24F H34A H34A H 0 0 N N N 14.052 12.725 62.405 -7.330 2.979  -2.122 H34A 24F 63 
24F H34B H34B H 0 0 N N N 14.487 11.113 63.070 -7.910 1.723  -1.002 H34B 24F 64 
# 
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 
24F C06 C01  DOUB Y N 1  
24F O07 C01  SING N N 2  
24F C01 C02  SING Y N 3  
24F C02 C03  DOUB Y N 4  
24F C02 H02  SING N N 5  
24F C04 C03  SING Y N 6  
24F C03 H03  SING N N 7  
24F C05 C04  DOUB Y N 8  
24F C04 C09  SING Y N 9  
24F C06 C05  SING Y N 10 
24F C05 H05  SING N N 11 
24F C06 H06  SING N N 12 
24F C08 O07  SING N N 13 
24F C28 C08  SING N N 14 
24F C08 H08  SING N N 15 
24F C08 H08A SING N N 16 
24F S13 C09  SING Y N 17 
24F C09 C10  DOUB Y N 18 
24F C10 C11  SING Y N 19 
24F C10 H10  SING N N 20 
24F C12 C11  DOUB Y N 21 
24F C11 H11  SING N N 22 
24F S13 C12  SING Y N 23 
24F C12 S14  SING N N 24 
24F N15 S14  SING N N 25 
24F O16 S14  DOUB N N 26 
24F S14 O17  DOUB N N 27 
24F C18 N15  SING N N 28 
24F N15 HN15 SING N N 29 
24F C19 C18  SING N N 30 
24F C22 C18  SING N N 31 
24F C18 H18  SING N N 32 
24F O21 C19  DOUB N N 33 
24F C19 OM0  SING N N 34 
24F OM0 HOM0 SING N N 35 
24F C23 C22  SING N N 36 
24F C22 C27  SING N N 37 
24F C22 H22  SING N N 38 
24F C24 C23  SING N N 39 
24F C23 H23  SING N N 40 
24F C23 H23A SING N N 41 
24F C24 N25  SING N N 42 
24F C24 H24  SING N N 43 
24F C24 H24A SING N N 44 
24F N25 C29  SING N N 45 
24F N25 C26  SING N N 46 
24F C26 C27  SING N N 47 
24F C26 H26  SING N N 48 
24F C26 H26A SING N N 49 
24F C27 H27  SING N N 50 
24F C27 H27A SING N N 51 
24F C28 H28  SING N N 52 
24F C28 H28A SING N N 53 
24F C28 H28B SING N N 54 
24F O30 C29  SING N N 55 
24F C29 O31  DOUB N N 56 
24F O30 C32  SING N N 57 
24F C33 C32  SING N N 58 
24F C32 C34  SING N N 59 
24F C32 H32  SING N N 60 
24F C33 H33  SING N N 61 
24F C33 H33A SING N N 62 
24F C33 H33B SING N N 63 
24F C34 H34  SING N N 64 
24F C34 H34A SING N N 65 
24F C34 H34B SING N N 66 
# 
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 
24F SMILES           ACDLabs              10.04 "O=S(=O)(c2sc(c1ccc(OCC)cc1)cc2)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3"                                                                                                                       
24F SMILES_CANONICAL CACTVS               3.341 "CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)C(O)=O"                                                                                                                 
24F SMILES           CACTVS               3.341 "CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[CH](C3CCN(CC3)C(=O)OC(C)C)C(O)=O"                                                                                                                  
24F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOc1ccc(cc1)c2ccc(s2)S(=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)C(=O)O"                                                                                                                   
24F SMILES           "OpenEye OEToolkits" 1.5.0 "CCOc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(C3CCN(CC3)C(=O)OC(C)C)C(=O)O"                                                                                                                       
24F InChI            InChI                1.03  "InChI=1S/C23H30N2O7S2/c1-4-31-18-7-5-16(6-8-18)19-9-10-20(33-19)34(29,30)24-21(22(26)27)17-11-13-25(14-12-17)23(28)32-15(2)3/h5-10,15,17,21,24H,4,11-14H2,1-3H3,(H,26,27)/t21-/m1/s1" 
24F InChIKey         InChI                1.03  GYETWAWIKBOMPE-OAQYLSRUSA-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 
24F "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid" 
24F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethanoic acid"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
24F "Create component"     2008-09-26 RCSB 
24F "Modify aromatic_flag" 2011-06-04 RCSB 
24F "Modify descriptor"    2011-06-04 RCSB 
# 
