data_C71
# 
_chem_comp.id                                    C71 
_chem_comp.name                                  N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H36 N4 O5 S2" 
_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                        512.686 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C71 
_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        2FRQ 
_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 
C71 C2   C2   C 0 1 N N N 14.779 78.230 130.769 -0.391 2.932  0.305  C2   C71 1  
C71 C5   C5   C 0 1 N N N 13.811 76.316 127.899 1.819  1.113  -1.798 C5   C71 2  
C71 C6   C6   C 0 1 N N N 14.479 75.554 126.848 2.767  1.416  -2.929 C6   C71 3  
C71 C1   C1   C 0 1 N N N 14.400 76.951 131.613 0.925  3.344  0.968  C1   C71 4  
C71 C3   C3   C 0 1 N N S 14.166 78.382 129.338 -0.184 1.633  -0.476 C3   C71 5  
C71 C9   C9   C 0 1 Y N N 11.310 74.031 129.147 3.391  -2.065 0.013  C9   C71 6  
C71 N4   N4   N 0 1 N N N 14.557 77.274 128.488 0.700  1.884  -1.616 N4   C71 7  
C71 N7   N7   N 0 1 N N N 12.553 76.109 128.256 2.060  0.125  -0.999 N7   C71 8  
C71 S8   S8   S 0 1 N N N 11.364 75.040 127.700 3.427  -0.787 -1.200 S8   C71 9  
C71 O10  O10  O 0 1 N N N 10.007 75.825 127.504 3.275  -1.440 -2.453 O10  C71 10 
C71 O11  O11  O 0 1 N N N 11.786 74.260 126.385 4.512  0.057  -0.838 O11  C71 11 
C71 C12  C12  C 0 1 N N N 14.593 79.654 128.714 -1.515 1.129  -0.973 C12  C71 12 
C71 N13  N13  N 0 1 N N N 13.837 80.760 128.922 -2.493 0.829  -0.096 N13  C71 13 
C71 O14  O14  O 0 1 N N N 15.615 79.687 128.026 -1.705 0.992  -2.163 O14  C71 14 
C71 C15  C15  C 0 1 N N N 13.953 82.156 128.468 -3.774 0.307  -0.578 C15  C71 15 
C71 C17  C17  C 0 1 N N N 14.095 82.245 126.883 -3.522 -0.913 -1.459 C17  C71 16 
C71 C18  C18  C 0 1 N N N 12.941 81.590 126.071 -2.633 -1.916 -0.723 C18  C71 17 
C71 S19  S19  S 0 1 N N N 11.377 82.351 126.527 -3.520 -2.556 0.726  S19  C71 18 
C71 C20  C20  C 0 1 N N N 11.298 82.357 128.328 -3.873 -0.985 1.564  C20  C71 19 
C71 C21  C21  C 0 1 N N N 12.630 82.901 128.926 -4.645 -0.073 0.617  C21  C71 20 
C71 C22  C22  C 0 1 Y N N 10.478 74.406 130.254 4.059  -1.899 1.212  C22  C71 21 
C71 C23  C23  C 0 1 Y N N 10.402 73.585 131.425 4.027  -2.900 2.165  C23  C71 22 
C71 C24  C24  C 0 1 Y N N 11.147 72.360 131.495 3.334  -4.070 1.915  C24  C71 23 
C71 C25  C25  C 0 1 Y N N 11.985 71.973 130.393 2.671  -4.238 0.714  C25  C71 24 
C71 C26  C26  C 0 1 Y N N 12.058 72.799 129.224 2.700  -3.235 -0.237 C26  C71 25 
C71 C27  C27  C 0 1 N N N 15.015 75.626 131.054 1.428  2.214  1.890  C27  C71 26 
C71 C28  C28  C 0 1 N N N 15.189 74.663 132.240 2.044  2.959  3.101  C28  C71 27 
C71 C29  C29  C 0 1 N N N 15.265 75.550 133.495 1.076  4.152  3.298  C29  C71 28 
C71 C30  C30  C 0 1 N N N 15.083 77.011 133.013 0.702  4.576  1.862  C30  C71 29 
C71 C31  C31  C 0 1 N N N 12.840 76.841 131.782 1.975  3.655  -0.101 C31  C71 30 
C71 O32  O32  O 0 1 N N N 10.176 81.493 125.922 -4.744 -3.139 0.300  O32  C71 31 
C71 O33  O33  O 0 1 N N N 11.321 83.843 125.984 -2.620 -3.315 1.522  O33  C71 32 
C71 N34  N34  N 0 1 N N N 15.450 84.034 128.886 -4.771 2.544  -0.541 N34  C71 33 
C71 C16  C16  C 0 1 N N N 15.107 82.819 129.122 -4.484 1.386  -1.398 C16  C71 34 
C71 H21  1H2  H 0 1 N N N 15.872 78.212 130.643 -0.716 3.718  -0.377 H21  C71 35 
C71 H22A 2H2  H 0 0 N N N 14.362 79.072 131.340 -1.152 2.779  1.071  H22A C71 36 
C71 H61  1H6  H 0 1 N N N 14.647 76.202 125.975 3.590  0.702  -2.914 H61  C71 37 
C71 H62  2H6  H 0 1 N N N 15.445 75.184 127.221 2.237  1.339  -3.878 H62  C71 38 
C71 H63  3H6  H 0 1 N N N 13.848 74.702 126.556 3.159  2.426  -2.813 H63  C71 39 
C71 H3   H3   H 0 1 N N N 13.071 78.384 129.445 0.267  0.885  0.177  H3   C71 40 
C71 HN4  HN4  H 0 1 N N N 15.539 77.209 128.309 0.495  2.595  -2.242 HN4  C71 41 
C71 HN13 HN13 H 0 0 N N N 13.039 80.594 129.501 -2.349 0.960  0.854  HN13 C71 42 
C71 H171 1H17 H 0 0 N N N 15.028 81.733 126.605 -4.474 -1.385 -1.703 H171 C71 43 
C71 H172 2H17 H 0 0 N N N 14.075 83.316 126.634 -3.029 -0.600 -2.378 H172 C71 44 
C71 H181 1H18 H 0 0 N N N 12.903 80.513 126.293 -2.385 -2.741 -1.391 H181 C71 45 
C71 H182 2H18 H 0 0 N N N 13.120 81.738 124.996 -1.717 -1.422 -0.399 H182 C71 46 
C71 H201 1H20 H 0 0 N N N 10.467 83.001 128.651 -4.470 -1.175 2.456  H201 C71 47 
C71 H202 2H20 H 0 0 N N N 11.140 81.328 128.683 -2.936 -0.506 1.849  H202 C71 48 
C71 H211 1H21 H 0 0 N N N 12.722 83.953 128.618 -4.940 0.833  1.147  H211 C71 49 
C71 H212 2H21 H 0 0 N N N 12.558 82.744 130.012 -5.538 -0.590 0.264  H212 C71 50 
C71 H22  H22  H 0 1 N N N 9.902  75.318 130.204 4.600  -0.985 1.407  H22  C71 51 
C71 H23  H23  H 0 1 N N N 9.783  73.888 132.257 4.545  -2.769 3.103  H23  C71 52 
C71 H24  H24  H 0 1 N N N 11.078 71.732 132.371 3.312  -4.853 2.659  H24  C71 53 
C71 H25  H25  H 0 1 N N N 12.559 71.060 130.446 2.130  -5.152 0.519  H25  C71 54 
C71 H26  H26  H 0 1 N N N 12.678 72.497 128.393 2.181  -3.367 -1.175 H26  C71 55 
C71 H271 1H27 H 0 0 N N N 14.344 75.184 130.302 0.597  1.586  2.211  H271 C71 56 
C71 H272 2H27 H 0 0 N N N 15.983 75.823 130.570 2.186  1.616  1.384  H272 C71 57 
C71 H281 1H28 H 0 0 N N N 14.338 73.969 132.305 3.049  3.311  2.867  H281 C71 58 
C71 H282 2H28 H 0 0 N N N 16.093 74.046 132.128 2.054  2.320  3.984  H282 C71 59 
C71 H291 1H29 H 0 0 N N N 14.472 75.278 134.207 1.578  4.969  3.818  H291 C71 60 
C71 H292 2H29 H 0 0 N N N 16.226 75.421 134.014 0.189  3.837  3.846  H292 C71 61 
C71 H301 1H30 H 0 0 N N N 16.059 77.512 132.939 1.342  5.395  1.536  H301 C71 62 
C71 H302 2H30 H 0 0 N N N 14.467 77.582 133.723 -0.344 4.881  1.824  H302 C71 63 
C71 H311 1H31 H 0 0 N N N 12.588 76.815 132.852 1.567  4.374  -0.811 H311 C71 64 
C71 H312 2H31 H 0 0 N N N 12.358 77.711 131.313 2.862  4.075  0.373  H312 C71 65 
C71 H313 3H31 H 0 0 N N N 12.483 75.919 131.299 2.242  2.738  -0.625 H313 C71 66 
C71 H341 1H34 H 0 0 N N N 15.539 84.530 129.750 -3.880 2.909  -0.239 H341 C71 67 
C71 H342 2H34 H 0 0 N N N 16.326 84.045 128.404 -5.186 3.247  -1.134 H342 C71 68 
C71 H161 1H16 H 0 0 N N N 14.882 82.789 130.198 -3.842 1.695  -2.224 H161 C71 69 
C71 H162 2H16 H 0 0 N N N 15.956 82.259 128.702 -5.417 0.986  -1.794 H162 C71 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 
C71 C2  C1   SING N N 1  
C71 C2  C3   SING N N 2  
C71 C2  H21  SING N N 3  
C71 C2  H22A SING N N 4  
C71 C5  C6   SING N N 5  
C71 C5  N4   SING N N 6  
C71 C5  N7   DOUB N E 7  
C71 C6  H61  SING N N 8  
C71 C6  H62  SING N N 9  
C71 C6  H63  SING N N 10 
C71 C1  C27  SING N N 11 
C71 C1  C30  SING N N 12 
C71 C1  C31  SING N N 13 
C71 C3  N4   SING N N 14 
C71 C3  C12  SING N N 15 
C71 C3  H3   SING N N 16 
C71 C9  S8   SING N N 17 
C71 C9  C22  SING Y N 18 
C71 C9  C26  DOUB Y N 19 
C71 N4  HN4  SING N N 20 
C71 N7  S8   SING N N 21 
C71 S8  O10  DOUB N N 22 
C71 S8  O11  DOUB N N 23 
C71 C12 N13  SING N N 24 
C71 C12 O14  DOUB N N 25 
C71 N13 C15  SING N N 26 
C71 N13 HN13 SING N N 27 
C71 C15 C17  SING N N 28 
C71 C15 C21  SING N N 29 
C71 C15 C16  SING N N 30 
C71 C17 C18  SING N N 31 
C71 C17 H171 SING N N 32 
C71 C17 H172 SING N N 33 
C71 C18 S19  SING N N 34 
C71 C18 H181 SING N N 35 
C71 C18 H182 SING N N 36 
C71 S19 C20  SING N N 37 
C71 S19 O32  DOUB N N 38 
C71 S19 O33  DOUB N N 39 
C71 C20 C21  SING N N 40 
C71 C20 H201 SING N N 41 
C71 C20 H202 SING N N 42 
C71 C21 H211 SING N N 43 
C71 C21 H212 SING N N 44 
C71 C22 C23  DOUB Y N 45 
C71 C22 H22  SING N N 46 
C71 C23 C24  SING Y N 47 
C71 C23 H23  SING N N 48 
C71 C24 C25  DOUB Y N 49 
C71 C24 H24  SING N N 50 
C71 C25 C26  SING Y N 51 
C71 C25 H25  SING N N 52 
C71 C26 H26  SING N N 53 
C71 C27 C28  SING N N 54 
C71 C27 H271 SING N N 55 
C71 C27 H272 SING N N 56 
C71 C28 C29  SING N N 57 
C71 C28 H281 SING N N 58 
C71 C28 H282 SING N N 59 
C71 C29 C30  SING N N 60 
C71 C29 H291 SING N N 61 
C71 C29 H292 SING N N 62 
C71 C30 H301 SING N N 63 
C71 C30 H302 SING N N 64 
C71 C31 H311 SING N N 65 
C71 C31 H312 SING N N 66 
C71 C31 H313 SING N N 67 
C71 N34 C16  SING N N 68 
C71 N34 H341 SING N N 69 
C71 N34 H342 SING N N 70 
C71 C16 H161 SING N N 71 
C71 C16 H162 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 
C71 SMILES           ACDLabs              10.04 O=S3(=O)CCC(NC(=O)C(N/C(=N/S(=O)(=O)c1ccccc1)C)CC2(C)CCCC2)(CC3)CN                                                                                                                                            
C71 InChI            InChI                1.02b InChI=1/C23H36N4O5S2/c1-18(27-34(31,32)19-8-4-3-5-9-19)25-20(16-22(2)10-6-7-11-22)21(28)26-23(17-24)12-14-33(29,30)15-13-23/h3-5,8-9,20H,6-7,10-17,24H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1/f/h25-26H/b27-18+ 
C71 InChIKey         InChI                1.02b HHATUZWPRPHWDY-OKSAOQCIDF                                                                                                                                                                                     
C71 SMILES_CANONICAL CACTVS               3.341 CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3                                                                                                                                     
C71 SMILES           CACTVS               3.341 CC(N[CH](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3                                                                                                                                       
C71 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C/C(=N\S(=O)(=O)c1ccccc1)/N[C@@H](CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN                                                                                                                                      
C71 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=NS(=O)(=O)c1ccccc1)NC(CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN                                                                                                                                              
# 
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 
C71 "SYSTEMATIC NAME" ACDLabs              10.04 N-[4-(aminomethyl)-1,1-dioxidotetrahydro-2H-thiopyran-4-yl]-3-(1-methylcyclopentyl)-N~2~-[(1E)-N-(phenylsulfonyl)ethanimidoyl]-L-alaninamide 
C71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-[4-(aminomethyl)-1,1-dioxo-thian-4-yl]-3-(1-methylcyclopentyl)-2-[(C-methyl-N-(phenylsulfonyl)carbonimidoyl)amino]propanamide         
# 
