data_S01
# 
_chem_comp.id                                    S01 
_chem_comp.name                                  1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4-YL-ETHANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        443.968 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S01 
_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        1FTI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
S01 C1   C1   C  0 1 Y N N 46.997 80.238 63.029 -0.868 -0.348 -2.420 C1   S01 1  
S01 C2   C2   C  0 1 Y N N 46.147 79.189 63.441 -1.738 -1.434 -2.356 C2   S01 2  
S01 C4   C4   C  0 1 Y N N 45.904 78.091 62.598 -2.934 -1.375 -3.047 C4   S01 3  
S01 C6   C6   C  0 1 Y N N 46.500 78.036 61.327 -3.250 -0.249 -3.789 C6   S01 4  
S01 CL7  CL7  CL 0 0 N N N 46.201 76.686 60.286 -4.756 -0.181 -4.649 CL7  S01 5  
S01 C8   C8   C  0 1 Y N N 47.327 79.088 60.898 -2.375 0.822  -3.850 C8   S01 6  
S01 C10  C10  C  0 1 Y N N 47.569 80.188 61.744 -1.174 0.765  -3.162 C10  S01 7  
S01 C11  C11  C  0 1 N N N 48.431 81.333 61.281 -0.215 1.913  -3.228 C11  S01 8  
S01 C14  C14  C  0 1 N N N 47.596 82.579 61.014 1.012  1.610  -4.044 C14  S01 9  
S01 C17  C17  C  0 1 Y N N 46.823 83.205 62.174 1.945  0.593  -3.444 C17  S01 10 
S01 C18  C18  C  0 1 Y N N 46.741 82.683 63.503 1.711  -0.255 -2.380 C18  S01 11 
S01 N19  N19  N  0 1 Y N N 46.062 83.392 64.438 2.670  -1.079 -1.943 N19  S01 12 
S01 C20  C20  C  0 1 Y N N 45.476 84.576 64.188 3.858  -1.143 -2.497 C20  S01 13 
S01 C22  C22  C  0 1 Y N N 45.527 85.138 62.902 4.161  -0.338 -3.580 C22  S01 14 
S01 C23  C23  C  0 1 N N N 44.872 86.472 62.605 5.519  -0.412 -4.230 C23  S01 15 
S01 C27  C27  C  0 1 Y N N 46.210 84.444 61.892 3.206  0.538  -4.053 C27  S01 16 
S01 C29  C29  C  0 1 N N N 47.241 81.372 63.895 0.412  -0.343 -1.678 C29  S01 17 
S01 C30  C30  C  0 1 N N N 47.896 81.171 65.091 0.394  -0.419 -0.342 C30  S01 18 
S01 C31  C31  C  0 1 N N N 48.356 82.310 66.002 1.683  -0.416 0.450  C31  S01 19 
S01 C34  C34  C  0 1 N N N 49.809 82.155 66.484 1.595  0.684  1.514  C34  S01 20 
S01 N37  N37  N  0 1 N N N 50.143 80.795 66.945 0.321  0.547  2.232  N37  S01 21 
S01 C38  C38  C  0 1 N N N 49.078 79.787 66.890 -0.936 0.593  1.476  C38  S01 22 
S01 C41  C41  C  0 1 N N N 48.401 79.793 65.515 -0.913 -0.504 0.411  C41  S01 23 
S01 C44  C44  C  0 1 N N N 51.382 80.461 67.379 0.307  0.379  3.570  C44  S01 24 
S01 O45  O45  O  0 1 N N N 51.662 79.331 67.777 1.350  0.342  4.187  O45  S01 25 
S01 C46  C46  C  0 1 N N N 52.501 81.507 67.382 -1.004 0.239  4.298  C46  S01 26 
S01 C49  C49  C  0 1 Y N N 52.397 82.452 68.561 -0.744 0.065  5.772  C49  S01 27 
S01 C50  C50  C  0 1 Y N N 52.351 81.944 69.875 -0.667 1.164  6.613  C50  S01 28 
S01 C52  C52  C  0 1 Y N N 52.255 82.824 70.965 -0.428 0.966  7.960  C52  S01 29 
S01 N54  N54  N  0 1 Y N N 52.209 84.185 70.723 -0.274 -0.249 8.446  N54  S01 30 
S01 C55  C55  C  0 1 Y N N 52.261 84.716 69.448 -0.341 -1.317 7.675  C55  S01 31 
S01 C57  C57  C  0 1 Y N N 52.357 83.844 68.350 -0.583 -1.197 6.320  C57  S01 32 
S01 H2   H2   H  0 1 N N N 45.667 79.227 64.433 -1.482 -2.308 -1.776 H2   S01 33 
S01 H4   H4   H  0 1 N N N 45.245 77.272 62.933 -3.621 -2.208 -3.010 H4   S01 34 
S01 H8   H8   H  0 1 N N N 47.786 79.050 59.896 -2.628 1.697  -4.431 H8   S01 35 
S01 H111 1H11 H  0 0 N N N 49.257 81.540 61.999 0.092  2.172  -2.215 H111 S01 36 
S01 H112 2H11 H  0 0 N N N 49.043 81.051 60.392 -0.725 2.771  -3.667 H112 S01 37 
S01 H141 1H14 H  0 0 N N N 48.246 83.357 60.551 1.564  2.539  -4.190 H141 S01 38 
S01 H142 2H14 H  0 0 N N N 46.887 82.367 60.180 0.693  1.248  -5.022 H142 S01 39 
S01 H20  H20  H  0 1 N N N 44.961 85.078 65.024 4.599  -1.826 -2.107 H20  S01 40 
S01 H231 1H23 H  0 0 N N N 44.912 86.918 61.584 5.500  -1.158 -5.025 H231 S01 41 
S01 H232 2H23 H  0 0 N N N 43.802 86.407 62.912 5.774  0.560  -4.650 H232 S01 42 
S01 H233 3H23 H  0 0 N N N 45.272 87.222 63.326 6.263  -0.693 -3.485 H233 S01 43 
S01 H27  H27  H  0 1 N N N 46.265 84.872 60.877 3.427  1.175  -4.897 H27  S01 44 
S01 H311 1H31 H  0 0 N N N 48.206 83.297 65.507 1.819  -1.383 0.933  H311 S01 45 
S01 H312 2H31 H  0 0 N N N 47.662 82.430 66.866 2.523  -0.217 -0.214 H312 S01 46 
S01 H341 1H34 H  0 0 N N N 50.522 82.487 65.693 2.422  0.582  2.216  H341 S01 47 
S01 H342 2H34 H  0 0 N N N 50.042 82.905 67.274 1.639  1.662  1.034  H342 S01 48 
S01 H381 1H38 H  0 0 N N N 49.453 78.773 67.162 -1.775 0.430  2.153  H381 S01 49 
S01 H382 2H38 H  0 0 N N N 48.340 79.918 67.715 -1.037 1.565  0.993  H382 S01 50 
S01 H411 1H41 H  0 0 N N N 47.577 79.041 65.477 -1.746 -0.364 -0.277 H411 S01 51 
S01 H412 2H41 H  0 0 N N N 49.078 79.364 64.739 -0.993 -1.480 0.889  H412 S01 52 
S01 H461 1H46 H  0 0 N N N 53.505 81.023 67.339 -1.606 1.134  4.138  H461 S01 53 
S01 H462 2H46 H  0 0 N N N 52.532 82.066 66.418 -1.539 -0.630 3.918  H462 S01 54 
S01 H50  H50  H  0 1 N N N 52.390 80.855 70.050 -0.791 2.163  6.222  H50  S01 55 
S01 H52  H52  H  0 1 N N N 52.216 82.449 72.001 -0.366 1.817  8.622  H52  S01 56 
S01 H55  H55  H  0 1 N N N 52.226 85.809 69.310 -0.210 -2.298 8.109  H55  S01 57 
S01 H57  H57  H  0 1 N N N 52.400 84.250 67.325 -0.638 -2.076 5.694  H57  S01 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 
S01 C1  C2   DOUB Y N 1  
S01 C1  C10  SING Y N 2  
S01 C1  C29  SING N N 3  
S01 C2  C4   SING Y N 4  
S01 C2  H2   SING N N 5  
S01 C4  C6   DOUB Y N 6  
S01 C4  H4   SING N N 7  
S01 C6  CL7  SING N N 8  
S01 C6  C8   SING Y N 9  
S01 C8  C10  DOUB Y N 10 
S01 C8  H8   SING N N 11 
S01 C10 C11  SING N N 12 
S01 C11 C14  SING N N 13 
S01 C11 H111 SING N N 14 
S01 C11 H112 SING N N 15 
S01 C14 C17  SING N N 16 
S01 C14 H141 SING N N 17 
S01 C14 H142 SING N N 18 
S01 C17 C18  SING Y N 19 
S01 C17 C27  DOUB Y N 20 
S01 C18 N19  DOUB Y N 21 
S01 C18 C29  SING N N 22 
S01 N19 C20  SING Y N 23 
S01 C20 C22  DOUB Y N 24 
S01 C20 H20  SING N N 25 
S01 C22 C23  SING N N 26 
S01 C22 C27  SING Y N 27 
S01 C23 H231 SING N N 28 
S01 C23 H232 SING N N 29 
S01 C23 H233 SING N N 30 
S01 C27 H27  SING N N 31 
S01 C29 C30  DOUB N N 32 
S01 C30 C31  SING N N 33 
S01 C30 C41  SING N N 34 
S01 C31 C34  SING N N 35 
S01 C31 H311 SING N N 36 
S01 C31 H312 SING N N 37 
S01 C34 N37  SING N N 38 
S01 C34 H341 SING N N 39 
S01 C34 H342 SING N N 40 
S01 N37 C38  SING N N 41 
S01 N37 C44  SING N N 42 
S01 C38 C41  SING N N 43 
S01 C38 H381 SING N N 44 
S01 C38 H382 SING N N 45 
S01 C41 H411 SING N N 46 
S01 C41 H412 SING N N 47 
S01 C44 O45  DOUB N N 48 
S01 C44 C46  SING N N 49 
S01 C46 C49  SING N N 50 
S01 C46 H461 SING N N 51 
S01 C46 H462 SING N N 52 
S01 C49 C50  DOUB Y N 53 
S01 C49 C57  SING Y N 54 
S01 C50 C52  SING Y N 55 
S01 C50 H50  SING N N 56 
S01 C52 N54  DOUB Y N 57 
S01 C52 H52  SING N N 58 
S01 N54 C55  SING Y N 59 
S01 C55 C57  DOUB Y N 60 
S01 C55 H55  SING N N 61 
S01 C57 H57  SING N N 62 
# 
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 
S01 SMILES           ACDLabs              10.04 O=C(N4CC\C(=C2/c1ccc(Cl)cc1CCc3cc(cnc23)C)CC4)Cc5ccncc5                                                                                                                
S01 InChI            InChI                1.02b InChI=1/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3 
S01 InChIKey         InChI                1.02b KJDFLBHKZQUEFX-UHFFFAOYAI                                                                                                                                              
S01 SMILES_CANONICAL CACTVS               3.341 Cc1cnc2c(CCc3cc(Cl)ccc3C2=C4CCN(CC4)C(=O)Cc5ccncc5)c1                                                                                                                  
S01 SMILES           CACTVS               3.341 Cc1cnc2c(CCc3cc(Cl)ccc3C2=C4CCN(CC4)C(=O)Cc5ccncc5)c1                                                                                                                  
S01 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(nc1)C(=C3CCN(CC3)C(=O)Cc4ccncc4)c5ccc(cc5CC2)Cl                                                                                                                
S01 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(nc1)C(=C3CCN(CC3)C(=O)Cc4ccncc4)c5ccc(cc5CC2)Cl                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           S01 
_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        8-chloro-3-methyl-11-[1-(pyridin-4-ylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine 
# 
