data_SII
# 
_chem_comp.id                                    SII 
_chem_comp.name                                  N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H34 F N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-15 
_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                        491.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SII 
_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        3FKT 
_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 
SII C1   C1   C 0 1 Y N N 34.835 41.621 -0.040 -4.999 -0.529 -0.362 C1   SII 1  
SII C2   C2   C 0 1 Y N N 34.426 42.958 0.091  -5.482 -1.573 0.416  C2   SII 2  
SII C3   C3   C 0 1 Y N N 33.525 43.402 1.074  -4.918 -1.827 1.659  C3   SII 3  
SII C7   C7   C 0 1 N N N 32.866 40.055 2.771  -2.269 0.855  1.847  C7   SII 4  
SII C8   C8   C 0 1 N N N 34.292 44.916 -1.470 -6.740 -2.501 -1.378 C8   SII 5  
SII C9   C9   C 0 1 N N N 34.891 45.496 -2.738 -7.949 -3.247 -1.881 C9   SII 6  
SII C10  C10  C 0 1 Y N N 31.578 39.848 -2.225 1.352  3.877  -0.711 C10  SII 7  
SII C11  C11  C 0 1 Y N N 30.473 40.319 -1.508 0.984  2.647  -0.183 C11  SII 8  
SII C12  C12  C 0 1 Y N N 30.277 41.692 -1.313 -0.253 2.501  0.433  C12  SII 9  
SII C13  C13  C 0 1 Y N N 31.174 42.642 -1.801 -1.113 3.579  0.519  C13  SII 10 
SII C14  C14  C 0 1 Y N N 32.283 42.186 -2.506 -0.744 4.803  -0.008 C14  SII 11 
SII C15  C15  C 0 1 Y N N 32.461 40.816 -2.700 0.487  4.953  -0.623 C15  SII 12 
SII C16  C16  C 0 1 N N N 29.167 39.734 1.399  0.419  -0.433 -0.454 C16  SII 13 
SII C19  C19  C 0 1 N N N 31.909 38.413 1.106  0.138  0.940  2.088  C19  SII 14 
SII C20  C20  C 0 1 N N N 30.472 40.269 2.024  -0.848 0.321  -0.039 C20  SII 15 
SII C21  C21  C 0 1 N N N 28.214 37.918 -0.062 2.891  -0.544 -0.140 C21  SII 16 
SII C22  C22  C 0 1 N N N 28.577 38.967 -1.874 3.081  1.536  -0.834 C22  SII 17 
SII C24  C24  C 0 1 N N N 26.276 35.026 -0.055 4.316  -3.915 -0.514 C24  SII 18 
SII C27  C27  C 0 1 N N N 24.065 35.683 1.875  6.863  -2.707 0.285  C27  SII 19 
SII F1   F1   F 0 1 N N N 33.498 40.346 -3.367 0.845  6.150  -1.137 F1   SII 20 
SII N1   N1   N 0 1 N N N 34.968 43.771 -0.835 -6.534 -2.367 -0.052 N1   SII 21 
SII O1   O1   O 0 1 N N N 33.284 45.421 -1.009 -5.953 -2.020 -2.165 O1   SII 22 
SII N2   N2   N 0 1 N N N 31.640 39.329 2.238  -0.989 0.274  1.422  N2   SII 23 
SII O2   O2   O 0 1 N N N 28.445 39.248 -3.063 3.604  2.502  -1.358 O2   SII 24 
SII N3   N3   N 0 1 N N N 29.593 39.400 -1.062 1.855  1.557  -0.271 N3   SII 25 
SII C4   C4   C 0 1 Y N N 33.013 42.452 1.973  -3.880 -1.041 2.118  C4   SII 26 
SII N4   N4   N 0 1 N N N 27.693 38.197 -1.216 3.654  0.331  -0.749 N4   SII 27 
SII C5   C5   C 0 1 Y N N 33.428 41.112 1.843  -3.402 -0.001 1.342  C5   SII 28 
SII N5   N5   N 0 1 N N N 27.454 37.175 0.948  3.177  -1.842 0.106  N5   SII 29 
SII C6   C6   C 0 1 Y N N 34.322 40.682 0.864  -3.961 0.254  0.103  C6   SII 30 
SII C17  C17  C 0 1 N N N 29.457 38.755 0.245  1.628  0.195  0.231  C17  SII 31 
SII C18  C18  C 0 1 N N N 30.600 37.776 0.620  1.439  0.207  1.745  C18  SII 32 
SII C23  C23  C 0 1 N N N 25.378 33.898 0.463  5.655  -4.502 -0.965 C23  SII 33 
SII C25  C25  C 0 1 N N N 26.527 36.052 1.044  4.459  -2.404 -0.326 C25  SII 34 
SII C26  C26  C 0 1 N N N 25.226 36.653 1.575  5.524  -2.120 0.736  C26  SII 35 
SII C28  C28  C 0 1 N N N 24.050 34.391 1.052  6.720  -4.219 0.097  C28  SII 36 
SII H1   H1   H 0 1 N N N 35.526 41.325 -0.816 -5.433 -0.331 -1.331 H1   SII 37 
SII H3   H3   H 0 1 N N N 33.236 44.441 1.136  -5.292 -2.638 2.266  H3   SII 38 
SII H7   H7   H 0 1 N N N 32.581 40.551 3.711  -2.304 0.900  2.935  H7   SII 39 
SII H7A  H7A  H 0 1 N N N 33.652 39.295 2.894  -2.365 1.861  1.439  H7A  SII 40 
SII H9   H9   H 0 1 N N N 34.098 45.636 -3.488 -8.535 -3.603 -1.034 H9   SII 41 
SII H9A  H9A  H 0 1 N N N 35.358 46.466 -2.512 -8.559 -2.581 -2.491 H9A  SII 42 
SII H9B  H9B  H 0 1 N N N 35.651 44.806 -3.133 -7.626 -4.097 -2.483 H9B  SII 43 
SII H10  H10  H 0 1 N N N 31.738 38.794 -2.400 2.315  3.994  -1.187 H10  SII 44 
SII H12  H12  H 0 1 N N N 29.406 42.025 -0.769 -0.542 1.546  0.845  H12  SII 45 
SII H13  H13  H 0 1 N N N 31.013 43.697 -1.637 -2.074 3.465  0.998  H13  SII 46 
SII H14  H14  H 0 1 N N N 33.002 42.888 -2.901 -1.419 5.644  0.059  H14  SII 47 
SII H16  H16  H 0 1 N N N 28.591 39.208 2.175  0.334  -1.478 -0.157 H16  SII 48 
SII H16A H16A H 0 0 N N N 28.599 40.586 0.997  0.541  -0.371 -1.536 H16A SII 49 
SII H19  H19  H 0 1 N N N 32.365 38.980 0.281  0.203  1.973  1.747  H19  SII 50 
SII H19A H19A H 0 0 N N N 32.594 37.619 1.440  -0.015 0.922  3.167  H19A SII 51 
SII H20  H20  H 0 1 N N N 30.834 41.060 1.350  -0.776 1.359  -0.364 H20  SII 52 
SII H20A H20A H 0 0 N N N 30.177 40.558 3.043  -1.717 -0.146 -0.503 H20A SII 53 
SII H24  H24  H 0 1 N N N 27.238 34.602 -0.380 3.558  -4.117 -1.270 H24  SII 54 
SII H24A H24A H 0 0 N N N 25.775 35.522 -0.900 4.018  -4.372 0.430  H24A SII 55 
SII H27  H27  H 0 1 N N N 24.139 35.398 2.935  7.161  -2.250 -0.658 H27  SII 56 
SII H27A H27A H 0 0 N N N 23.143 36.222 1.611  7.621  -2.505 1.042  H27A SII 57 
SII HN1  HN1  H 0 1 N N N 35.909 43.582 -1.116 -7.116 -2.822 0.577  HN1  SII 58 
SII H4   H4   H 0 1 N N N 32.317 42.742 2.746  -3.441 -1.238 3.085  H4   SII 59 
SII HN5  HN5  H 0 1 N N N 27.624 37.558 1.856  2.533  -2.401 0.568  HN5  SII 60 
SII H6   H6   H 0 1 N N N 34.614 39.644 0.804  -3.585 1.066  -0.501 H6   SII 61 
SII H18  H18  H 0 1 N N N 30.837 37.191 -0.281 2.279  0.720  2.212  H18  SII 62 
SII H18A H18A H 0 0 N N N 30.222 37.189 1.470  1.387  -0.818 2.112  H18A SII 63 
SII H23  H23  H 0 1 N N N 25.151 33.228 -0.379 5.553  -5.579 -1.099 H23  SII 64 
SII H23A H23A H 0 0 N N N 25.925 33.393 1.273  5.953  -4.045 -1.908 H23A SII 65 
SII H25  H25  H 0 1 N N N 27.078 35.343 1.680  4.757  -1.947 -1.270 H25  SII 66 
SII H26  H26  H 0 1 N N N 24.865 37.358 0.812  5.226  -2.577 1.680  H26  SII 67 
SII H26A H26A H 0 0 N N N 25.490 37.092 2.549  5.626  -1.043 0.870  H26A SII 68 
SII H28  H28  H 0 1 N N N 23.684 33.596 1.718  7.674  -4.637 -0.224 H28  SII 69 
SII H28A H28A H 0 0 N N N 23.424 34.623 0.178  6.422  -4.676 1.041  H28A SII 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 
SII C1  C2   DOUB Y N 1  
SII C1  C6   SING Y N 2  
SII C2  C3   SING N N 3  
SII C2  N1   SING Y N 4  
SII C3  C4   DOUB N N 5  
SII C7  N2   SING Y N 6  
SII C7  C5   SING N N 7  
SII C8  C9   SING N N 8  
SII C8  N1   SING N N 9  
SII C8  O1   DOUB N N 10 
SII C10 C11  DOUB N N 11 
SII C10 C15  SING N N 12 
SII C11 C12  SING N N 13 
SII C11 N3   SING N N 14 
SII C12 C13  DOUB N N 15 
SII C13 C14  SING N N 16 
SII C14 C15  DOUB N N 17 
SII C15 F1   SING Y N 18 
SII C16 C20  SING Y N 19 
SII C16 C17  SING N N 20 
SII C19 N2   SING Y N 21 
SII C19 C18  SING N N 22 
SII C20 N2   SING Y N 23 
SII C21 N4   DOUB N N 24 
SII C21 N5   SING Y N 25 
SII C21 C17  SING N N 26 
SII C22 O2   DOUB Y N 27 
SII C22 N3   SING N N 28 
SII C22 N4   SING N N 29 
SII C24 C23  SING N N 30 
SII C24 C25  SING N N 31 
SII C27 C26  SING N N 32 
SII C27 C28  SING N N 33 
SII N3  C17  SING N N 34 
SII C4  C5   SING N N 35 
SII C5  C6   DOUB N N 36 
SII N5  C25  SING N N 37 
SII C17 C18  SING N N 38 
SII C23 C28  SING N N 39 
SII C25 C26  SING N N 40 
SII C1  H1   SING N N 41 
SII C3  H3   SING N N 42 
SII C7  H7   SING N N 43 
SII C7  H7A  SING N N 44 
SII C9  H9   SING N N 45 
SII C9  H9A  SING N N 46 
SII C9  H9B  SING N N 47 
SII C10 H10  SING N N 48 
SII C12 H12  SING N N 49 
SII C13 H13  SING N N 50 
SII C14 H14  SING N N 51 
SII C16 H16  SING N N 52 
SII C16 H16A SING N N 53 
SII C19 H19  SING N N 54 
SII C19 H19A SING N N 55 
SII C20 H20  SING N N 56 
SII C20 H20A SING Y N 57 
SII C24 H24  SING N N 58 
SII C24 H24A SING Y N 59 
SII C27 H27  SING N N 60 
SII C27 H27A SING N N 61 
SII N1  HN1  SING N N 62 
SII C4  H4   SING N N 63 
SII N5  HN5  SING N N 64 
SII C6  H6   SING N N 65 
SII C18 H18  SING N N 66 
SII C18 H18A SING N N 67 
SII C23 H23  SING N N 68 
SII C23 H23A SING N N 69 
SII C25 H25  SING N N 70 
SII C26 H26  SING N N 71 
SII C26 H26A SING N N 72 
SII C28 H28  SING N N 73 
SII C28 H28A SING N N 74 
# 
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 
SII SMILES           ACDLabs              10.04 Fc5cccc(N2C(=O)N=C(NC1CCCCC1)C23CCN(CC3)Cc4ccc(NC(=O)C)cc4)c5 
SII InChI            InChI                1.02b 
InChI=1/C28H34FN5O2/c1-20(35)30-24-12-10-21(11-13-24)19-33-16-14-28(15-17-33)26(31-23-7-3-2-4-8-23)32-27(36)34(28)25-9-5-6-22(29)18-25/h5-6,9-13,18,23H,2-4,7-8,14-17,19H2,1H3,(H,30,35)(H,31,32,36)/f/h30-31H 
SII InChIKey         InChI                1.02b VXIOVOURIXSOTD-PUXXYCQMCH 
SII SMILES_CANONICAL CACTVS               3.341 CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)cc1 
SII SMILES           CACTVS               3.341 CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)cc1 
SII SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1ccc(cc1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5 
SII SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1ccc(cc1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5 
# 
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 
SII "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide  
SII "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[[1-(cyclohexylamino)-4-(3-fluorophenyl)-3-oxo-2,4,8-triazaspiro[4.5]dec-1-en-8-yl]methyl]phenyl]ethanamide 
# 
