data_C28
# 
_chem_comp.id                                    C28 
_chem_comp.name                                  N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 F4 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        482.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C28 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2FT2 
_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 
C28 C2   C2   C 0 1 Y N N 75.365 70.347 85.976 5.296  1.781  -1.418 C2   C28 1  
C28 C4   C4   C 0 1 Y N N 77.051 71.751 87.060 4.332  0.398  0.284  C4   C28 2  
C28 C5   C5   C 0 1 Y N N 76.376 71.629 88.320 3.077  0.886  -0.030 C5   C28 3  
C28 C6   C6   C 0 1 Y N N 75.175 70.829 88.372 2.930  1.816  -1.042 C6   C28 4  
C28 C1   C1   C 0 1 Y N N 74.672 70.204 87.199 4.038  2.268  -1.733 C1   C28 5  
C28 C3   C3   C 0 1 Y N N 76.540 71.121 85.893 5.441  0.845  -0.408 C3   C28 6  
C28 C8   C8   C 0 1 N N S 76.961 72.323 89.562 1.868  0.398  0.726  C8   C28 7  
C28 F7   F7   F 0 1 N N N 74.896 69.759 84.875 6.379  2.218  -2.097 F7   C28 8  
C28 N9   N9   N 0 1 N N N 76.903 71.433 90.758 0.749  0.214  -0.207 N9   C28 9  
C28 C10  C10  C 0 1 N N N 76.241 73.689 89.857 1.482  1.429  1.789  C10  C28 10 
C28 C11  C11  C 0 1 N N R 78.046 71.462 91.702 -0.145 -0.782 0.399  C11  C28 11 
C28 C12  C12  C 0 1 N N N 79.354 71.100 90.962 0.338  -2.167 0.052  C12  C28 12 
C28 C13  C13  C 0 1 N N N 77.791 70.550 92.890 -1.564 -0.588 -0.139 C13  C28 13 
C28 S14  S14  S 0 1 N N N 77.166 71.409 94.320 -2.146 1.079  0.279  S14  C28 14 
C28 N15  N15  N 0 1 N N N 75.462 71.404 94.101 -3.670 1.119  -0.367 N15  C28 15 
C28 N16  N16  N 0 1 N N N 80.514 71.822 91.052 -0.331 -3.247 0.502  N16  C28 16 
C28 O17  O17  O 0 1 N N N 79.380 70.108 90.226 1.329  -2.310 -0.632 O17  C28 17 
C28 C18  C18  C 0 1 N N N 81.891 71.772 90.491 0.070  -4.589 0.072  C18  C28 18 
C28 C19  C19  C 0 1 N N N 82.013 71.614 88.954 1.266  -5.229 0.780  C19  C28 19 
C28 C20  C20  C 0 1 N N N 82.712 72.888 89.899 -0.150 -5.740 1.056  C20  C28 20 
C28 O21  O21  O 0 1 N N N 77.600 72.798 94.285 -2.390 1.215  1.672  O21  C28 21 
C28 F22  F22  F 0 1 N N N 76.365 74.568 88.831 0.360  0.976  2.491  F22  C28 22 
C28 F23  F23  F 0 1 N N N 74.908 73.522 90.087 2.549  1.605  2.677  F23  C28 23 
C28 F24  F24  F 0 1 N N N 76.764 74.301 90.958 1.185  2.648  1.170  F24  C28 24 
C28 O25  O25  O 0 1 N N N 77.431 70.560 95.462 -1.461 2.075  -0.469 O25  C28 25 
C28 C26  C26  C 0 1 N N N 74.849 72.441 93.179 -4.845 0.702  0.419  C26  C28 26 
C28 C27  C27  C 0 1 N N N 73.372 72.636 93.572 -5.935 1.766  0.250  C27  C28 27 
C28 O28  O28  O 0 1 N N N 72.660 71.366 93.597 -6.215 1.948  -1.138 O28  C28 28 
C28 C29  C29  C 0 1 N N N 73.252 70.393 94.497 -5.074 2.563  -1.734 C29  C28 29 
C28 C30  C30  C 0 1 N N N 74.712 70.096 94.100 -3.905 1.579  -1.746 C30  C28 30 
C28 N32  N32  N 0 1 N N N 83.949 70.389 90.931 -1.513 -5.250 -1.676 N32  C28 31 
C28 C31  C31  C 0 1 N N N 82.715 70.685 91.204 -0.113 -4.887 -1.417 C31  C28 32 
C28 H4   H4   H 0 1 N N N 77.961 72.330 86.997 4.445  -0.332 1.072  H4   C28 33 
C28 H6   H6   H 0 1 N N N 74.655 70.705 89.310 1.949  2.196  -1.288 H6   C28 34 
C28 H1   H1   H 0 1 N N N 73.763 69.622 87.242 3.924  2.998  -2.521 H1   C28 35 
C28 H3   H3   H 0 1 N N N 77.049 71.235 84.947 6.421  0.464  -0.162 H3   C28 36 
C28 H8   H8   H 0 1 N N N 78.017 72.538 89.343 2.100  -0.551 1.208  H8   C28 37 
C28 HN9  HN9  H 0 1 N N N 76.093 71.702 91.278 1.131  -0.208 -1.039 HN9  C28 38 
C28 H11  H11  H 0 1 N N N 78.157 72.481 92.100 -0.147 -0.659 1.482  H11  C28 39 
C28 H131 1H13 H 0 0 N N N 77.048 69.796 92.591 -1.563 -0.712 -1.222 H131 C28 40 
C28 H132 2H13 H 0 0 N N N 78.756 70.104 93.173 -2.227 -1.327 0.310  H132 C28 41 
C28 HN16 HN16 H 0 0 N N N 80.405 72.602 91.668 -1.079 -3.135 1.110  HN16 C28 42 
C28 H191 1H19 H 0 0 N N N 81.290 71.580 88.126 1.923  -5.863 0.184  H191 C28 43 
C28 H192 2H19 H 0 0 N N N 82.325 70.858 88.219 1.755  -4.652 1.565  H192 C28 44 
C28 H201 1H20 H 0 0 N N N 83.749 73.219 90.058 -0.592 -5.499 2.022  H201 C28 45 
C28 H202 2H20 H 0 0 N N N 82.717 73.988 89.907 -0.424 -6.710 0.642  H202 C28 46 
C28 H261 1H26 H 0 0 N N N 74.914 72.097 92.136 -5.209 -0.259 0.055  H261 C28 47 
C28 H262 2H26 H 0 0 N N N 75.391 73.394 93.272 -4.573 0.618  1.471  H262 C28 48 
C28 H271 1H27 H 0 0 N N N 73.327 73.089 94.573 -6.840 1.443  0.763  H271 C28 49 
C28 H272 2H27 H 0 0 N N N 72.896 73.288 92.825 -5.592 2.708  0.677  H272 C28 50 
C28 H291 1H29 H 0 0 N N N 73.233 70.794 95.521 -5.313 2.858  -2.756 H291 C28 51 
C28 H292 2H29 H 0 0 N N N 72.673 69.459 94.438 -4.795 3.446  -1.158 H292 C28 52 
C28 H301 1H30 H 0 0 N N N 74.746 69.642 93.099 -3.012 2.073  -2.129 H301 C28 53 
C28 H302 2H30 H 0 0 N N N 75.168 69.391 94.810 -4.151 0.724  -2.376 H302 C28 54 
C28 H321 1H32 H 0 0 N N N 84.063 70.313 89.940 -1.607 -5.346 -2.676 H321 C28 55 
C28 H322 2H32 H 0 0 N N N 84.549 71.108 91.281 -1.652 -6.169 -1.282 H322 C28 56 
C28 H311 1H31 H 0 0 N N N 82.731 70.996 92.259 0.536  -5.715 -1.704 H311 C28 57 
C28 H312 2H31 H 0 0 N N N 82.201 69.775 90.863 0.147  -4.003 -1.999 H312 C28 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 
C28 C2  C1   SING Y N 1  
C28 C2  C3   DOUB Y N 2  
C28 C2  F7   SING N N 3  
C28 C4  C5   DOUB Y N 4  
C28 C4  C3   SING Y N 5  
C28 C4  H4   SING N N 6  
C28 C5  C6   SING Y N 7  
C28 C5  C8   SING N N 8  
C28 C6  C1   DOUB Y N 9  
C28 C6  H6   SING N N 10 
C28 C1  H1   SING N N 11 
C28 C3  H3   SING N N 12 
C28 C8  N9   SING N N 13 
C28 C8  C10  SING N N 14 
C28 C8  H8   SING N N 15 
C28 N9  C11  SING N N 16 
C28 N9  HN9  SING N N 17 
C28 C10 F22  SING N N 18 
C28 C10 F23  SING N N 19 
C28 C10 F24  SING N N 20 
C28 C11 C12  SING N N 21 
C28 C11 C13  SING N N 22 
C28 C11 H11  SING N N 23 
C28 C12 N16  SING N N 24 
C28 C12 O17  DOUB N N 25 
C28 C13 S14  SING N N 26 
C28 C13 H131 SING N N 27 
C28 C13 H132 SING N N 28 
C28 S14 N15  SING N N 29 
C28 S14 O21  DOUB N N 30 
C28 S14 O25  DOUB N N 31 
C28 N15 C26  SING N N 32 
C28 N15 C30  SING N N 33 
C28 N16 C18  SING N N 34 
C28 N16 HN16 SING N N 35 
C28 C18 C19  SING N N 36 
C28 C18 C20  SING N N 37 
C28 C18 C31  SING N N 38 
C28 C19 C20  SING N N 39 
C28 C19 H191 SING N N 40 
C28 C19 H192 SING N N 41 
C28 C20 H201 SING N N 42 
C28 C20 H202 SING N N 43 
C28 C26 C27  SING N N 44 
C28 C26 H261 SING N N 45 
C28 C26 H262 SING N N 46 
C28 C27 O28  SING N N 47 
C28 C27 H271 SING N N 48 
C28 C27 H272 SING N N 49 
C28 O28 C29  SING N N 50 
C28 C29 C30  SING N N 51 
C28 C29 H291 SING N N 52 
C28 C29 H292 SING N N 53 
C28 C30 H301 SING N N 54 
C28 C30 H302 SING N N 55 
C28 N32 C31  SING N N 56 
C28 N32 H321 SING N N 57 
C28 N32 H322 SING N N 58 
C28 C31 H311 SING N N 59 
C28 C31 H312 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 
C28 SMILES           ACDLabs              10.04 O=S(=O)(N1CCOCC1)CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F)F                                                                                                                     
C28 InChI            InChI                1.02b InChI=1/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1/f/h26H 
C28 InChIKey         InChI                1.02b BJIKKEHGGYGGIX-WEMIYMSBDX                                                                                                                                                       
C28 SMILES_CANONICAL CACTVS               3.341 NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)N2CCOCC2)N[C@@H](c3ccc(F)cc3)C(F)(F)F                                                                                                          
C28 SMILES           CACTVS               3.341 NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)N2CCOCC2)N[CH](c3ccc(F)cc3)C(F)(F)F                                                                                                             
C28 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F                                                                                                           
C28 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F                                                                                                                     
# 
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 
C28 "SYSTEMATIC NAME" ACDLabs              10.04 N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide     
C28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-N-[1-(aminomethyl)cyclopropyl]-3-morpholin-4-ylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide 
# 
