data_35A
# 
_chem_comp.id                                    35A 
_chem_comp.name                                  N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H33 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        459.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     35A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
35A C    C    C 0 1 Y N N 28.648 41.988 0.621  -1.314 1.447  0.361  C    35A 1  
35A C1   C1   C 0 1 Y N N 29.806 42.919 0.793  -0.845 0.139  0.333  C1   35A 2  
35A C2   C2   C 0 1 Y N N 33.386 41.357 -0.401 6.748  -0.938 -0.539 C2   35A 3  
35A C3   C3   C 0 1 Y N N 32.988 39.999 0.083  6.260  0.322  -0.247 C3   35A 4  
35A O    O    O 0 1 N N N 29.680 39.881 1.575  0.833  2.398  -0.238 O    35A 5  
35A C4   C4   C 0 1 N N N 28.729 40.478 0.653  -0.364 2.600  0.554  C4   35A 6  
35A C5   C5   C 0 1 Y N N 32.935 39.737 1.386  4.968  0.474  0.221  C5   35A 7  
35A C6   C6   C 0 1 N N N 32.553 38.369 1.891  4.442  1.844  0.554  C6   35A 8  
35A C7   C7   C 0 1 N N R 31.114 38.167 2.356  3.295  2.239  -0.373 C7   35A 9  
35A C8   C8   C 0 1 Y N N 33.688 42.319 0.466  5.942  -2.049 -0.374 C8   35A 10 
35A C9   C9   C 0 1 Y N N 33.623 42.043 1.936  4.645  -1.898 0.080  C9   35A 11 
35A C10  C10  C 0 1 Y N N 33.274 40.831 2.343  4.166  -0.641 0.390  C10  35A 12 
35A C11  C11  C 0 1 N N N 31.091 45.678 2.290  0.058  -2.416 -0.629 C11  35A 13 
35A C12  C12  C 0 1 N N R 31.807 44.616 3.139  1.200  -3.002 0.207  C12  35A 14 
35A C13  C13  C 0 1 N N N 33.283 44.468 2.727  2.484  -2.873 -0.610 C13  35A 15 
35A C14  C14  C 0 1 N N N 33.968 43.117 2.962  3.747  -3.106 0.208  C14  35A 16 
35A C15  C15  C 0 1 Y N N 29.605 44.242 0.723  -1.736 -0.901 0.173  C15  35A 17 
35A C16  C16  C 0 1 N N N 30.747 45.232 0.878  -1.245 -2.327 0.152  C16  35A 18 
35A N    N    N 0 1 Y N N 28.382 44.792 0.491  -3.029 -0.664 0.035  N    35A 19 
35A C17  C17  C 0 1 Y N N 27.461 42.532 0.393  -2.672 1.661  0.215  C17  35A 20 
35A C18  C18  C 0 1 Y N N 27.363 44.012 0.353  -3.515 0.567  0.049  C18  35A 21 
35A N19  N19  N 0 1 N N N 26.132 44.529 0.092  -4.882 0.768  -0.106 N19  35A 22 
35A S    S    S 0 1 N N N 25.476 45.695 1.127  -5.892 -0.529 -0.305 S    35A 23 
35A C20  C20  C 0 1 N N N 25.995 47.223 0.528  -6.380 -0.986 1.381  C20  35A 24 
35A O21  O21  O 0 1 N N N 23.816 45.625 0.968  -7.002 -0.002 -1.020 O21  35A 25 
35A O22  O22  O 0 1 N N N 26.112 45.514 2.653  -5.064 -1.534 -0.874 O22  35A 26 
35A C23  C23  C 0 1 N N N 25.697 44.507 -1.313 -5.429 2.127  -0.092 C23  35A 27 
35A C24  C24  C 0 1 N N N 31.649 44.928 4.629  1.318  -2.253 1.532  C24  35A 28 
35A C25  C25  C 0 1 N N N 30.183 38.661 1.280  2.007  2.319  0.408  C25  35A 29 
35A O26  O26  O 0 1 N N N 30.005 38.021 0.257  2.031  2.315  1.615  O26  35A 30 
35A C27  C27  C 0 1 N N N 30.859 36.670 2.603  3.591  3.618  -0.977 C27  35A 31 
35A N28  N28  N 0 1 N N N 30.849 38.879 3.643  3.150  1.266  -1.461 N28  35A 32 
35A H1   H1   H 0 1 N N N 30.797 42.528 0.972  0.214  -0.046 0.428  H1   35A 33 
35A H2   H2   H 0 1 N N N 33.428 41.558 -1.461 7.761  -1.056 -0.894 H2   35A 34 
35A H3   H3   H 0 1 N N N 32.742 39.226 -0.630 6.890  1.189  -0.382 H3   35A 35 
35A H41  1H4  H 0 1 N N N 27.732 40.110 0.937  -0.854 3.525  0.241  H41  35A 36 
35A H42  2H4  H 0 1 N N N 29.079 40.188 -0.349 -0.103 2.679  1.610  H42  35A 37 
35A H61  1H6  H 0 1 N N N 32.724 37.664 1.064  4.101  1.855  1.591  H61  35A 38 
35A H62  2H6  H 0 1 N N N 33.168 38.215 2.790  5.252  2.572  0.449  H62  35A 39 
35A H8   H8   H 0 1 N N N 33.979 43.296 0.111  6.326  -3.033 -0.600 H8   35A 40 
35A H10  H10  H 0 1 N N N 33.234 40.628 3.403  3.162  -0.512 0.764  H10  35A 41 
35A H111 1H11 H 0 0 N N N 31.755 46.552 2.214  0.349  -1.423 -0.981 H111 35A 42 
35A H112 2H11 H 0 0 N N N 30.137 45.893 2.794  -0.091 -3.055 -1.507 H112 35A 43 
35A H12  H12  H 0 1 N N N 31.332 43.642 2.952  0.997  -4.057 0.403  H12  35A 44 
35A H131 1H13 H 0 0 N N N 33.329 44.661 1.645  2.450  -3.600 -1.431 H131 35A 45 
35A H132 2H13 H 0 0 N N N 33.825 45.171 3.376  2.521  -1.873 -1.056 H132 35A 46 
35A H141 1H14 H 0 0 N N N 33.656 42.750 3.951  4.283  -3.970 -0.216 H141 35A 47 
35A H142 2H14 H 0 0 N N N 35.050 43.295 2.880  3.549  -3.319 1.247  H142 35A 48 
35A H161 1H16 H 0 0 N N N 30.469 46.135 0.315  -2.003 -2.940 -0.359 H161 35A 49 
35A H162 2H16 H 0 0 N N N 31.640 44.701 0.517  -1.147 -2.703 1.163  H162 35A 50 
35A H17  H17  H 0 1 N N N 26.588 41.914 0.240  -3.074 2.663  0.229  H17  35A 51 
35A H201 1H20 H 0 0 N N N 26.106 47.927 1.366  -6.887 -0.144 1.854  H201 35A 52 
35A H202 2H20 H 0 0 N N N 26.962 47.107 0.017  -7.054 -1.842 1.345  H202 35A 53 
35A H203 3H20 H 0 0 N N N 25.249 47.611 -0.181 -5.493 -1.246 1.958  H203 35A 54 
35A H231 1H23 H 0 0 N N N 24.598 44.502 -1.357 -5.440 2.524  -1.107 H231 35A 55 
35A H232 2H23 H 0 0 N N N 26.080 45.400 -1.829 -6.445 2.106  0.301  H232 35A 56 
35A H233 3H23 H 0 0 N N N 26.088 43.603 -1.803 -4.807 2.763  0.539  H233 35A 57 
35A H241 1H24 H 0 0 N N N 31.611 43.988 5.199  0.384  -2.346 2.086  H241 35A 58 
35A H242 2H24 H 0 0 N N N 32.505 45.529 4.970  2.133  -2.679 2.118  H242 35A 59 
35A H243 3H24 H 0 0 N N N 30.718 45.491 4.789  1.522  -1.201 1.337  H243 35A 60 
35A H271 1H27 H 0 0 N N N 30.798 36.144 1.639  4.522  3.575  -1.543 H271 35A 61 
35A H272 2H27 H 0 0 N N N 31.684 36.251 3.198  2.776  3.907  -1.640 H272 35A 62 
35A H273 3H27 H 0 0 N N N 29.912 36.545 3.149  3.686  4.353  -0.177 H273 35A 63 
35A H281 1H28 H 0 0 N N N 30.790 38.213 4.387  2.393  1.522  -2.077 H281 35A 64 
35A H282 2H28 H 0 0 N N N 31.594 39.520 3.828  4.013  1.164  -1.973 H282 35A 65 
# 
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 
35A C   C17  SING Y N 1  
35A C   C4   SING N N 2  
35A C   C1   DOUB Y N 3  
35A C1  C15  SING Y N 4  
35A C1  H1   SING N N 5  
35A C2  C3   SING Y N 6  
35A C2  C8   DOUB Y N 7  
35A C2  H2   SING N N 8  
35A C3  C5   DOUB Y N 9  
35A C3  H3   SING N N 10 
35A O   C4   SING N N 11 
35A O   C25  SING N N 12 
35A C4  H41  SING N N 13 
35A C4  H42  SING N N 14 
35A C5  C6   SING N N 15 
35A C5  C10  SING Y N 16 
35A C6  C7   SING N N 17 
35A C6  H61  SING N N 18 
35A C6  H62  SING N N 19 
35A C7  C25  SING N N 20 
35A C7  C27  SING N N 21 
35A C7  N28  SING N N 22 
35A C8  C9   SING Y N 23 
35A C8  H8   SING N N 24 
35A C9  C10  DOUB Y N 25 
35A C9  C14  SING N N 26 
35A C10 H10  SING N N 27 
35A C11 C16  SING N N 28 
35A C11 C12  SING N N 29 
35A C11 H111 SING N N 30 
35A C11 H112 SING N N 31 
35A C12 C13  SING N N 32 
35A C12 C24  SING N N 33 
35A C12 H12  SING N N 34 
35A C13 C14  SING N N 35 
35A C13 H131 SING N N 36 
35A C13 H132 SING N N 37 
35A C14 H141 SING N N 38 
35A C14 H142 SING N N 39 
35A C15 N    DOUB Y N 40 
35A C15 C16  SING N N 41 
35A C16 H161 SING N N 42 
35A C16 H162 SING N N 43 
35A N   C18  SING Y N 44 
35A C17 C18  DOUB Y N 45 
35A C17 H17  SING N N 46 
35A C18 N19  SING N N 47 
35A N19 C23  SING N N 48 
35A N19 S    SING N N 49 
35A S   C20  SING N N 50 
35A S   O21  DOUB N N 51 
35A S   O22  DOUB N N 52 
35A C20 H201 SING N N 53 
35A C20 H202 SING N N 54 
35A C20 H203 SING N N 55 
35A C23 H231 SING N N 56 
35A C23 H232 SING N N 57 
35A C23 H233 SING N N 58 
35A C24 H241 SING N N 59 
35A C24 H242 SING N N 60 
35A C24 H243 SING N N 61 
35A C25 O26  DOUB N N 62 
35A C27 H271 SING N N 63 
35A C27 H272 SING N N 64 
35A C27 H273 SING N N 65 
35A N28 H281 SING N N 66 
35A N28 H282 SING N N 67 
# 
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 
35A SMILES           ACDLabs              10.04 O=S(=O)(N(c1nc3cc(c1)COC(=O)C(N)(C)Cc2cccc(c2)CCC(CC3)C)C)C                                                                                                              
35A InChI            InChI                1.02b InChI=1/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1 
35A InChIKey         InChI                1.02b QWDOKZPZLWNULU-MZNJEOGPBN                                                                                                                                                
35A SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CCc2cccc(C[C@@](C)(N)C(=O)OCc3cc(CC1)nc(c3)N(C)[S](C)(=O)=O)c2                                                                                                   
35A SMILES           CACTVS               3.341 C[CH]1CCc2cccc(C[C](C)(N)C(=O)OCc3cc(CC1)nc(c3)N(C)[S](C)(=O)=O)c2                                                                                                       
35A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CCc2cccc(c2)C[C@@](C(=O)OCc3cc(nc(c3)[N@](C)S(=O)(=O)C)CC1)(C)N                                                                                                  
35A SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCc2cccc(c2)CC(C(=O)OCc3cc(nc(c3)N(C)S(=O)(=O)C)CC1)(C)N                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           35A 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,17,19-hexaen-19-yl]-N-methylmethanesulfonamide 
# 
