data_985
# 
_chem_comp.id                                    985 
_chem_comp.name                                  "(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-04 
_chem_comp.pdbx_modified_date                    2009-03-06 
_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                        338.404 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     985 
_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        3F2A 
_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 
985 C1   C1   C 0 1 Y N N 73.312 36.867 2.380  -0.011 0.731  0.076  C1   985 1  
985 N2   N2   N 0 1 Y N N 73.955 35.799 3.027  -1.222 0.181  0.100  N2   985 2  
985 C3   C3   C 0 1 Y N N 74.051 35.659 4.390  -2.297 0.956  0.138  C3   985 3  
985 C4   C4   C 0 1 Y N N 73.450 36.674 5.193  -2.155 2.342  0.152  C4   985 4  
985 N5   N5   N 0 1 Y N N 72.828 37.706 4.570  -0.951 2.885  0.128  N5   985 5  
985 C6   C6   C 0 1 Y N N 72.730 37.851 3.227  0.123  2.117  0.091  C6   985 6  
985 N1   N1   N 0 1 N N N 74.720 34.555 4.916  -3.564 0.387  0.162  N1   985 7  
985 C2   C2   C 0 1 N N N 75.631 33.794 4.024  -3.813 -0.373 -1.039 C2   985 8  
985 C11  C11  C 0 1 N N N 75.025 32.483 3.460  -5.269 -0.251 -1.523 C11  985 9  
985 N3   N3   N 0 1 N N N 73.760 32.096 4.143  -6.250 -0.311 -0.414 N3   985 10 
985 C5   C5   C 0 1 N N N 74.056 31.708 5.542  -5.954 -1.307 0.586  C5   985 11 
985 C14  C14  C 0 1 N N N 73.719 32.854 6.516  -5.140 -0.645 1.717  C14  985 12 
985 C7   C7   C 0 1 N N N 74.573 34.133 6.341  -3.735 -0.479 1.352  C7   985 13 
985 C8   C8   C 0 1 N N N 73.167 30.946 3.439  -7.617 -0.470 -0.927 C8   985 14 
985 C10  C10  C 0 1 Y N N 73.161 36.812 -2.003 3.444  -1.766 -0.028 C10  985 15 
985 C16  C16  C 0 1 Y N N 72.967 38.065 -1.326 2.184  -2.327 -0.003 C16  985 16 
985 C12  C12  C 0 1 Y N N 73.017 38.101 0.107  1.062  -1.520 0.031  C12  985 17 
985 C13  C13  C 0 1 Y N N 73.260 36.904 0.874  1.196  -0.132 0.040  C13  985 18 
985 C17  C17  C 0 1 Y N N 73.451 35.672 0.169  2.462  0.443  0.015  C17  985 19 
985 C15  C15  C 0 1 Y N N 73.405 35.614 -1.259 3.593  -0.375 -0.019 C15  985 20 
985 C18  C18  C 0 1 N N N 73.600 34.332 -1.984 4.937  0.224  -0.046 C18  985 21 
985 C19  C19  C 0 1 N N N 74.124 33.195 -1.427 6.028  -0.569 -0.078 C19  985 22 
985 C9   C9   C 0 1 N N N 74.278 31.940 -2.205 7.364  0.026  -0.105 C9   985 23 
985 O1   O1   O 0 1 N N N 74.962 31.073 -1.756 8.455  -0.767 -0.137 O1   985 24 
985 O2   O2   O 0 1 N N N 73.624 31.817 -3.386 7.491  1.235  -0.097 O2   985 25 
985 H4   H4   H 0 1 N N N 73.489 36.622 6.271  -3.030 2.974  0.183  H4   985 26 
985 H6   H6   H 0 1 N N N 72.217 38.702 2.805  1.105  2.565  0.072  H6   985 27 
985 H2   H2   H 0 1 N N N 75.888 34.441 3.172  -3.149 -0.015 -1.826 H2   985 28 
985 H2A  H2A  H 0 1 N N N 76.502 33.506 4.631  -3.595 -1.423 -0.844 H2A  985 29 
985 H11  H11  H 0 1 N N N 74.812 32.630 2.391  -5.388 0.698  -2.047 H11  985 30 
985 H11A H11A H 0 0 N N N 75.755 31.678 3.627  -5.477 -1.063 -2.220 H11A 985 31 
985 H5   H5   H 0 1 N N N 73.452 30.827 5.804  -6.884 -1.707 0.991  H5   985 32 
985 H5A  H5A  H 0 1 N N N 75.129 31.481 5.624  -5.370 -2.112 0.139  H5A  985 33 
985 H14  H14  H 0 1 N N N 72.667 33.131 6.355  -5.568 0.334  1.936  H14  985 34 
985 H14A H14A H 0 0 N N N 73.930 32.475 7.527  -5.202 -1.266 2.610  H14A 985 35 
985 H7   H7   H 0 1 N N N 75.576 33.935 6.746  -3.306 -1.458 1.141  H7   985 36 
985 H7A  H7A  H 0 1 N N N 74.058 34.947 6.872  -3.201 -0.034 2.192  H7A  985 37 
985 H8   H8   H 0 1 N N N 73.019 31.201 2.379  -7.702 -1.427 -1.442 H8   985 38 
985 H8A  H8A  H 0 1 N N N 73.842 30.081 3.517  -8.323 -0.440 -0.097 H8A  985 39 
985 H8B  H8B  H 0 1 N N N 72.197 30.698 3.895  -7.840 0.339  -1.623 H8B  985 40 
985 H10  H10  H 0 1 N N N 73.122 36.774 -3.082 4.317  -2.402 -0.050 H10  985 41 
985 H16  H16  H 0 1 N N N 72.786 38.968 -1.889 2.073  -3.401 -0.010 H16  985 42 
985 H12  H12  H 0 1 N N N 72.870 39.040 0.620  0.079  -1.966 0.051  H12  985 43 
985 H17  H17  H 0 1 N N N 73.634 34.766 0.728  2.570  1.518  0.022  H17  985 44 
985 H18  H18  H 0 1 N N N 73.308 34.293 -3.023 5.050  1.298  -0.039 H18  985 45 
985 H19  H19  H 0 1 N N N 74.434 33.212 -0.393 5.915  -1.643 -0.085 H19  985 46 
985 HO1  HO1  H 0 1 N N N 74.960 30.329 -2.347 9.292  -0.283 -0.153 HO1  985 47 
# 
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 
985 C13 C1   SING Y N 1  
985 C1  N2   DOUB Y N 2  
985 C1  C6   SING Y N 3  
985 N2  C3   SING N N 4  
985 C3  N1   SING Y N 5  
985 C3  C4   DOUB N N 6  
985 N5  C4   SING Y N 7  
985 C4  H4   SING Y N 8  
985 C6  N5   DOUB N N 9  
985 C6  H6   SING N N 10 
985 C2  N1   SING N N 11 
985 N1  C7   SING N N 12 
985 C11 C2   SING N N 13 
985 C2  H2   SING N N 14 
985 C2  H2A  SING N N 15 
985 C11 N3   SING N N 16 
985 C11 H11  SING N N 17 
985 C11 H11A SING N N 18 
985 C8  N3   SING N N 19 
985 N3  C5   SING N N 20 
985 C5  C14  SING N N 21 
985 C5  H5   SING N N 22 
985 C5  H5A  SING N N 23 
985 C7  C14  SING N N 24 
985 C14 H14  SING N N 25 
985 C14 H14A SING N N 26 
985 C7  H7   SING N N 27 
985 C7  H7A  SING N N 28 
985 C8  H8   SING N N 29 
985 C8  H8A  SING N N 30 
985 C8  H8B  SING Y N 31 
985 C10 C16  DOUB Y N 32 
985 C10 C15  SING N N 33 
985 C10 H10  SING Y N 34 
985 C16 C12  SING N N 35 
985 C16 H16  SING Y N 36 
985 C12 C13  DOUB N N 37 
985 C12 H12  SING N N 38 
985 C17 C13  SING Y N 39 
985 C15 C17  DOUB N N 40 
985 C17 H17  SING Y N 41 
985 C18 C15  SING N N 42 
985 C18 C19  DOUB N E 43 
985 C18 H18  SING N N 44 
985 C9  C19  SING N N 45 
985 C19 H19  SING N N 46 
985 O2  C9   DOUB N N 47 
985 C9  O1   SING N N 48 
985 O1  HO1  SING N N 49 
# 
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 
985 SMILES           ACDLabs              10.04 O=C(O)\C=C\c1cccc(c1)c3nc(N2CCCN(C)CC2)cnc3                                                                                                      
985 InChI            InChI                1.02b InChI=1/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+/f/h24H 
985 InChIKey         InChI                1.02b DTBFDAJNODVUMF-OMQLKNNLDA                                                                                                                        
985 SMILES_CANONICAL CACTVS               3.341 CN1CCCN(CC1)c2cncc(n2)c3cccc(\C=C\C(O)=O)c3                                                                                                      
985 SMILES           CACTVS               3.341 CN1CCCN(CC1)c2cncc(n2)c3cccc(C=CC(O)=O)c3                                                                                                        
985 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@]1CCCN(CC1)c2cncc(n2)c3cccc(c3)\C=C\C(=O)O                                                                                                   
985 SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCCN(CC1)c2cncc(n2)c3cccc(c3)C=CC(=O)O                                                                                                        
# 
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 
985 "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid"     
985 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-[3-[6-[(4S)-4-methyl-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid" 
# 
