data_0YP
# 
_chem_comp.id                                    0YP 
_chem_comp.name                                  "N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 Br N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-09-14 
_chem_comp.pdbx_modified_date                    2013-10-08 
_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                        488.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0YP 
_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        4G93 
_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 
0YP C1  C1  C  0  1 N N N 105.432 -26.113 269.148 -1.702 0.766  0.593  C1  0YP 1  
0YP N1  N1  N  0  1 N N N 106.045 -27.412 269.120 -0.816 -0.248 0.538  N1  0YP 2  
0YP O1  O1  O  0  1 N N N 104.912 -25.721 268.114 -1.323 1.890  0.861  O1  0YP 3  
0YP C2  C2  C  0  1 N N N 105.845 -28.014 267.841 0.552  0.008  0.690  C2  0YP 4  
0YP N2  N2  N  0  1 N N N 104.265 -29.338 266.388 1.350  2.209  0.009  N2  0YP 5  
0YP O2  O2  O  0  1 N N N 103.905 -29.230 268.589 1.093  1.727  2.163  O2  0YP 6  
0YP C3  C3  C  0  1 N N N 104.655 -28.899 267.692 1.014  1.364  1.004  C3  0YP 7  
0YP C4  C4  C  0  1 N N N 103.154 -30.200 266.246 1.917  3.531  0.309  C4  0YP 8  
0YP C5  C5  C  0  1 N N N 102.441 -29.898 264.947 3.235  3.687  -0.456 C5  0YP 9  
0YP C6  C6  C  0  1 N N N 103.388 -30.017 263.746 2.990  3.431  -1.945 C6  0YP 10 
0YP C7  C7  C  0  1 N N N 104.812 -29.859 264.165 2.483  2.001  -2.142 C7  0YP 11 
0YP C8  C8  C  0  1 N N N 104.958 -28.923 265.270 1.162  1.824  -1.396 C8  0YP 12 
0YP C9  C9  C  0  1 N N N 107.068 -28.302 267.034 1.450  -0.998 0.546  C9  0YP 13 
0YP C10 C10 C  0  1 Y N N 107.518 -29.733 266.876 2.890  -0.711 0.608  C10 0YP 14 
0YP C11 C11 C  0  1 Y N N 108.038 -30.164 265.684 3.722  -1.033 -0.477 C11 0YP 15 
0YP C12 C12 C  0  1 Y N N 108.481 -31.587 265.523 5.078  -0.758 -0.407 C12 0YP 16 
0YP C13 C13 C  0  1 Y N N 108.397 -32.441 266.583 5.609  -0.170 0.726  C13 0YP 17 
0YP C14 C14 C  0  1 Y N N 107.840 -31.966 267.886 4.793  0.149  1.799  C14 0YP 18 
0YP C15 C15 C  0  1 Y N N 107.419 -30.669 268.028 3.440  -0.111 1.745  C15 0YP 19 
0YP C16 C16 C  0  1 Y N N 105.375 -25.229 270.362 -3.133 0.513  0.322  C16 0YP 20 
0YP C17 C17 C  0  1 Y N N 104.396 -24.275 270.429 -4.053 1.562  0.379  C17 0YP 21 
0YP C18 C18 C  0  1 Y N N 104.334 -23.342 271.593 -5.387 1.319  0.125  C18 0YP 22 
0YP C19 C19 C  0  1 Y N N 105.252 -23.449 272.593 -5.814 0.040  -0.185 C19 0YP 23 
0YP C20 C20 C  0  1 Y N N 106.342 -24.472 272.503 -4.907 -1.004 -0.243 C20 0YP 24 
0YP C21 C21 C  0  1 Y N N 106.408 -25.316 271.430 -3.569 -0.774 0.004  C21 0YP 25 
0YP N01 N01 N  1  1 N N N 105.183 -22.669 273.618 -7.247 -0.213 -0.456 N01 0YP 26 
0YP O01 O01 O  -1 1 N N N 104.263 -22.859 274.427 -7.626 -1.339 -0.729 O01 0YP 27 
0YP C02 C02 C  0  1 N N N 108.830 -29.896 263.311 4.120  -2.011 -2.605 C02 0YP 28 
0YP O02 O02 O  0  1 N N N 106.040 -21.781 273.727 -8.047 0.703  -0.405 O02 0YP 29 
0YP O03 O03 O  0  1 N N N 108.217 -29.340 264.503 3.200  -1.611 -1.588 O03 0YP 30 
0YP BR1 BR1 BR 0  0 N N N 107.445 -27.088 265.568 0.850  -2.769 0.266  BR1 0YP 31 
0YP H1  H1  H  0  1 N N N 106.538 -27.832 269.882 -1.127 -1.156 0.393  H1  0YP 32 
0YP H3  H3  H  0  1 N N N 102.462 -30.047 267.087 1.219  4.307  -0.003 H3  0YP 33 
0YP H4  H4  H  0  1 N N N 103.499 -31.244 266.240 2.102  3.615  1.380  H4  0YP 34 
0YP H5  H5  H  0  1 N N N 102.042 -28.874 264.988 3.618  4.698  -0.319 H5  0YP 35 
0YP H6  H6  H  0  1 N N N 101.612 -30.610 264.820 3.963  2.968  -0.078 H6  0YP 36 
0YP H7  H7  H  0  1 N N N 103.140 -29.234 263.014 2.243  4.135  -2.313 H7  0YP 37 
0YP H8  H8  H  0  1 N N N 103.258 -31.006 263.283 3.920  3.567  -2.497 H8  0YP 38 
0YP H9  H9  H  0  1 N N N 105.201 -30.840 264.477 2.330  1.812  -3.205 H9  0YP 39 
0YP H10 H10 H  0  1 N N N 105.395 -29.490 263.308 3.217  1.298  -1.749 H10 0YP 40 
0YP H11 H11 H  0  1 N N N 106.025 -28.836 265.524 0.848  0.781  -1.451 H11 0YP 41 
0YP H12 H12 H  0  1 N N N 104.574 -27.941 264.958 0.400  2.461  -1.845 H12 0YP 42 
0YP H14 H14 H  0  1 N N N 108.864 -31.933 264.574 5.721  -1.004 -1.239 H14 0YP 43 
0YP H15 H15 H  0  1 N N N 108.734 -33.462 266.481 6.667  0.041  0.775  H15 0YP 44 
0YP H16 H16 H  0  1 N N N 107.769 -32.648 268.720 5.218  0.607  2.679  H16 0YP 45 
0YP H17 H17 H  0  1 N N N 107.018 -30.329 268.971 2.807  0.144  2.582  H17 0YP 46 
0YP H18 H18 H  0  1 N N N 103.666 -24.197 269.637 -3.721 2.560  0.621  H18 0YP 47 
0YP H19 H19 H  0  1 N N N 103.565 -22.586 271.642 -6.100 2.129  0.169  H19 0YP 48 
0YP H20 H20 H  0  1 N N N 107.079 -24.543 273.289 -5.247 -2.000 -0.485 H20 0YP 49 
0YP H21 H21 H  0  1 N N N 107.205 -26.042 271.358 -2.862 -1.588 -0.047 H21 0YP 50 
0YP H01 H01 H  0  1 N N N 108.878 -29.124 262.529 4.770  -2.796 -2.219 H01 0YP 51 
0YP H04 H04 H  0  1 N N N 109.847 -30.241 263.549 3.569  -2.386 -3.467 H04 0YP 52 
0YP H05 H05 H  0  1 N N N 108.230 -30.745 262.952 4.725  -1.154 -2.905 H05 0YP 53 
# 
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 
0YP C02 O03 SING N N 1  
0YP C6  C7  SING N N 2  
0YP C6  C5  SING N N 3  
0YP C7  C8  SING N N 4  
0YP O03 C11 SING N N 5  
0YP C5  C4  SING N N 6  
0YP C8  N2  SING N N 7  
0YP C12 C11 DOUB Y N 8  
0YP C12 C13 SING Y N 9  
0YP BR1 C9  SING N N 10 
0YP C11 C10 SING Y N 11 
0YP C4  N2  SING N N 12 
0YP N2  C3  SING N N 13 
0YP C13 C14 DOUB Y N 14 
0YP C10 C9  SING N N 15 
0YP C10 C15 DOUB Y N 16 
0YP C9  C2  DOUB N Z 17 
0YP C3  C2  SING N N 18 
0YP C3  O2  DOUB N N 19 
0YP C2  N1  SING N N 20 
0YP C14 C15 SING Y N 21 
0YP O1  C1  DOUB N N 22 
0YP N1  C1  SING N N 23 
0YP C1  C16 SING N N 24 
0YP C16 C17 DOUB Y N 25 
0YP C16 C21 SING Y N 26 
0YP C17 C18 SING Y N 27 
0YP C21 C20 DOUB Y N 28 
0YP C18 C19 DOUB Y N 29 
0YP C20 C19 SING Y N 30 
0YP C19 N01 SING N N 31 
0YP N01 O02 DOUB N N 32 
0YP N01 O01 SING N N 33 
0YP N1  H1  SING N N 34 
0YP C4  H3  SING N N 35 
0YP C4  H4  SING N N 36 
0YP C5  H5  SING N N 37 
0YP C5  H6  SING N N 38 
0YP C6  H7  SING N N 39 
0YP C6  H8  SING N N 40 
0YP C7  H9  SING N N 41 
0YP C7  H10 SING N N 42 
0YP C8  H11 SING N N 43 
0YP C8  H12 SING N N 44 
0YP C12 H14 SING N N 45 
0YP C13 H15 SING N N 46 
0YP C14 H16 SING N N 47 
0YP C15 H17 SING N N 48 
0YP C17 H18 SING N N 49 
0YP C18 H19 SING N N 50 
0YP C20 H20 SING N N 51 
0YP C21 H21 SING N N 52 
0YP C02 H01 SING N N 53 
0YP C02 H04 SING N N 54 
0YP C02 H05 SING N N 55 
# 
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 
0YP SMILES           ACDLabs              12.01 "O=C(\C(=C(\Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3"                                                                                             
0YP InChI            InChI                1.03  "InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)" 
0YP InChIKey         InChI                1.03  OQIUTYABZMBBME-UHFFFAOYSA-N                                                                                                                                  
0YP SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1\C(Br)=C(\NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3"                                                                                             
0YP SMILES           CACTVS               3.385 "COc1ccccc1C(Br)=C(NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3"                                                                                               
0YP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccccc1C(=C(C(=O)N2CCCCC2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Br"                                                                                               
0YP SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccccc1C(=C(C(=O)N2CCCCC2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Br"                                                                                               
# 
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 
0YP "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide"         
0YP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-bromanyl-1-(2-methoxyphenyl)-3-oxidanylidene-3-piperidin-1-yl-prop-1-en-2-yl]-4-nitro-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0YP "Create component"         2012-09-14 RCSB 
0YP "Initial release"          2013-07-24 RCSB 
0YP "Modify component comp_id" 2013-10-08 RCSB 
# 
