data_09S
# 
_chem_comp.id                                    09S 
_chem_comp.name                                  "1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 Br N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-07 
_chem_comp.pdbx_modified_date                    2011-12-09 
_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                        300.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     09S 
_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        3U8N 
_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 
09S C1  C1  C  0 1 N N N 51.535 22.134 102.073 -2.933 0.750  0.699  C1  09S 1  
09S C2  C2  C  0 1 N N N 50.530 22.433 100.964 -4.170 1.433  0.173  C2  09S 2  
09S N1  N1  N  0 1 N N N 51.254 22.816 99.734  -5.402 0.713  0.554  N1  09S 3  
09S C3  C3  C  0 1 N N N 51.378 24.287 99.559  -5.290 -0.760 0.451  C3  09S 4  
09S C4  C4  C  0 1 N N N 52.483 24.877 100.450 -4.559 -1.207 -0.789 C4  09S 5  
09S C5  C5  C  0 1 N N N 52.273 24.581 101.956 -3.060 -1.375 -0.455 C5  09S 6  
09S N2  N2  N  0 1 N N N 52.574 23.169 102.255 -2.413 -0.136 -0.362 N2  09S 7  
09S C6  C6  C  0 1 Y N N 56.356 21.858 103.282 1.655  -0.711 -0.007 C6  09S 8  
09S N3  N3  N  0 1 Y N N 55.281 21.089 103.583 0.824  -1.735 -0.019 N3  09S 9  
09S C7  C7  C  0 1 Y N N 54.056 21.527 103.244 -0.479 -1.572 -0.131 C7  09S 10 
09S C8  C8  C  0 1 Y N N 53.830 22.765 102.584 -1.030 -0.301 -0.242 C8  09S 11 
09S C9  C9  C  0 1 Y N N 54.965 23.554 102.289 -0.186 0.805  -0.234 C9  09S 12 
09S C10 C10 C  0 1 Y N N 56.265 23.117 102.637 1.181  0.591  -0.108 C10 09S 13 
09S BR1 BR1 BR 0 0 N N N 57.896 21.229 103.755 3.513  -1.018 0.157  BR1 09S 14 
09S O1  O1  O  0 1 N N N 57.425 23.831 102.353 2.045  1.640  -0.095 O1  09S 15 
09S C11 C11 C  0 1 N N N 57.259 25.142 101.847 1.480  2.947  -0.215 C11 09S 16 
09S C12 C12 C  0 1 N N N 58.557 25.788 101.370 2.597  3.992  -0.180 C12 09S 17 
09S H1  H1  H  0 1 N N N 50.978 22.047 103.017 -2.182 1.496  0.957  H1  09S 18 
09S H2  H2  H  0 1 N N N 52.041 21.190 101.823 -3.184 0.161  1.581  H2  09S 19 
09S H3  H3  H  0 1 N N N 49.874 23.259 101.276 -4.213 2.446  0.573  H3  09S 20 
09S H4  H4  H  0 1 N N N 49.923 21.537 100.768 -4.112 1.484  -0.914 H4  09S 21 
09S H5  H5  H  0 1 N N N 50.754 22.449 98.950  -6.196 1.052  0.032  H5  09S 22 
09S H7  H7  H  0 1 N N N 51.623 24.498 98.507  -4.758 -1.133 1.326  H7  09S 23 
09S H8  H8  H  0 1 N N N 50.420 24.756 99.828  -6.292 -1.189 0.442  H8  09S 24 
09S H9  H9  H  0 1 N N N 53.444 24.439 100.143 -4.966 -2.160 -1.129 H9  09S 25 
09S H10 H10 H  0 1 N N N 52.492 25.968 100.311 -4.677 -0.459 -1.572 H10 09S 26 
09S H11 H11 H  0 1 N N N 52.943 25.224 102.546 -2.963 -1.900 0.495  H11 09S 27 
09S H12 H12 H  0 1 N N N 51.226 24.789 102.221 -2.585 -1.967 -1.237 H12 09S 28 
09S H13 H13 H  0 1 N N N 53.204 20.909 103.485 -1.127 -2.436 -0.137 H13 09S 29 
09S H14 H14 H  0 1 N N N 54.838 24.504 101.791 -0.583 1.806  -0.319 H14 09S 30 
09S H15 H15 H  0 1 N N N 56.843 25.767 102.651 0.939  3.024  -1.159 H15 09S 31 
09S H16 H16 H  0 1 N N N 56.569 25.092 100.992 0.792  3.123  0.612  H16 09S 32 
09S H17 H17 H  0 1 N N N 58.347 26.800 100.993 2.166  4.989  -0.272 H17 09S 33 
09S H18 H18 H  0 1 N N N 59.266 25.849 102.209 3.137  3.915  0.763  H18 09S 34 
09S H19 H19 H  0 1 N N N 58.994 25.180 100.564 3.284  3.816  -1.008 H19 09S 35 
# 
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 
09S C3  N1  SING N N 1  
09S C3  C4  SING N N 2  
09S N1  C2  SING N N 3  
09S C4  C5  SING N N 4  
09S C2  C1  SING N N 5  
09S C12 C11 SING N N 6  
09S C11 O1  SING N N 7  
09S C5  N2  SING N N 8  
09S C1  N2  SING N N 9  
09S N2  C8  SING N N 10 
09S C9  C8  DOUB Y N 11 
09S C9  C10 SING Y N 12 
09S O1  C10 SING N N 13 
09S C8  C7  SING Y N 14 
09S C10 C6  DOUB Y N 15 
09S C7  N3  DOUB Y N 16 
09S C6  N3  SING Y N 17 
09S C6  BR1 SING N N 18 
09S C1  H1  SING N N 19 
09S C1  H2  SING N N 20 
09S C2  H3  SING N N 21 
09S C2  H4  SING N N 22 
09S N1  H5  SING N N 23 
09S C3  H7  SING N N 24 
09S C3  H8  SING N N 25 
09S C4  H9  SING N N 26 
09S C4  H10 SING N N 27 
09S C5  H11 SING N N 28 
09S C5  H12 SING N N 29 
09S C7  H13 SING N N 30 
09S C9  H14 SING N N 31 
09S C11 H15 SING N N 32 
09S C11 H16 SING N N 33 
09S C12 H17 SING N N 34 
09S C12 H18 SING N N 35 
09S C12 H19 SING N N 36 
# 
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 
09S SMILES           ACDLabs              12.01 "Brc1ncc(cc1OCC)N2CCCNCC2"                                                                 
09S InChI            InChI                1.03  "InChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3" 
09S InChIKey         InChI                1.03  UGNNTIXQGYYUAP-UHFFFAOYSA-N                                                                
09S SMILES_CANONICAL CACTVS               3.370 "CCOc1cc(cnc1Br)N2CCCNCC2"                                                                 
09S SMILES           CACTVS               3.370 "CCOc1cc(cnc1Br)N2CCCNCC2"                                                                 
09S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOc1cc(cnc1Br)N2CCCNCC2"                                                                 
09S SMILES           "OpenEye OEToolkits" 1.7.2 "CCOc1cc(cnc1Br)N2CCCNCC2"                                                                 
# 
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 
09S "SYSTEMATIC NAME" ACDLabs              12.01 "1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane"     
09S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-(6-bromanyl-5-ethoxy-pyridin-3-yl)-1,4-diazepane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
09S "Create component" 2011-11-07 RCSB 
# 
