data_34Q
# 
_chem_comp.id                                    34Q 
_chem_comp.name                                  (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-06 
_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                        339.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     34Q 
_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        2RIP 
_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 
34Q N1   N1   N 0 1 N N N 63.361 52.932 84.306 -0.020 1.018  0.096  N1   34Q 1  
34Q N3   N3   N 0 1 N N N 62.243 54.550 86.782 1.770  -0.905 1.998  N3   34Q 2  
34Q C4   C4   C 0 1 N N N 64.808 53.290 87.710 3.618  0.407  0.453  C4   34Q 3  
34Q C5   C5   C 0 1 N N N 65.298 53.167 90.090 6.053  -0.200 0.390  C5   34Q 4  
34Q C6   C6   C 0 1 N N N 64.982 52.184 91.245 6.913  -0.567 -0.845 C6   34Q 5  
34Q C7   C7   C 0 1 N N N 63.968 51.428 89.137 4.597  -1.141 -1.259 C7   34Q 6  
34Q C8   C8   C 0 1 N N N 63.952 51.212 90.652 6.031  -1.645 -1.529 C8   34Q 7  
34Q C10  C10  C 0 1 N N N 63.537 52.754 82.975 -1.107 1.773  -0.159 C10  34Q 8  
34Q C13  C13  C 0 1 Y N N 60.105 52.026 80.399 -4.928 0.096  -0.281 C13  34Q 9  
34Q C15  C15  C 0 1 Y N N 59.121 54.134 81.273 -3.956 -2.087 0.216  C15  34Q 10 
34Q C17  C17  C 0 1 Y N N 62.285 52.420 82.003 -2.451 1.150  -0.196 C17  34Q 11 
34Q O2   O2   O 0 1 N N N 64.687 52.916 82.489 -0.984 2.966  -0.359 O2   34Q 12 
34Q C18  C18  C 0 1 Y N N 62.187 51.199 81.108 -3.580 1.943  -0.462 C18  34Q 13 
34Q N5   N5   N 0 1 Y N N 61.139 51.043 80.351 -4.778 1.407  -0.499 N5   34Q 14 
34Q C14  C14  C 0 1 Y N N 60.190 53.107 81.208 -3.788 -0.707 -0.011 C14  34Q 15 
34Q N4   N4   N 0 1 Y N N 61.314 53.299 82.018 -2.578 -0.148 0.022  N4   34Q 16 
34Q C16  C16  C 0 1 Y N N 57.977 54.012 80.489 -5.202 -2.630 0.175  C16  34Q 17 
34Q C12  C12  C 0 1 Y N N 58.895 51.883 79.558 -6.198 -0.504 -0.320 C12  34Q 18 
34Q C11  C11  C 0 1 Y N N 57.857 52.833 79.613 -6.320 -1.841 -0.095 C11  34Q 19 
34Q C1   C1   C 0 1 N N N 64.409 53.438 85.166 1.370  1.506  0.162  C1   34Q 20 
34Q C2   C2   C 0 1 N N R 64.005 52.810 86.499 2.241  0.262  -0.144 C2   34Q 21 
34Q C3   C3   C 0 1 N N R 62.506 53.124 86.520 1.442  -0.861 0.567  C3   34Q 22 
34Q C9   C9   C 0 1 N N N 62.157 52.687 85.093 -0.025 -0.428 0.361  C9   34Q 23 
34Q O1   O1   O 0 1 N N N 65.545 54.269 87.554 3.786  1.117  1.421  O1   34Q 24 
34Q N2   N2   N 0 1 N N N 64.693 52.659 88.879 4.660  -0.252 -0.090 N2   34Q 25 
34Q HN3  HN3  H 0 1 N N N 62.183 54.703 87.768 1.178  -1.563 2.484  HN3  34Q 26 
34Q HN3A HN3A H 0 0 N N N 62.987 55.101 86.404 2.744  -1.123 2.140  HN3A 34Q 27 
34Q H5   H5   H 0 1 N N N 64.888 54.161 90.323 6.206  -0.927 1.188  H5   34Q 28 
34Q H5A  H5A  H 0 1 N N N 66.386 53.257 89.959 6.298  0.803  0.738  H5A  34Q 29 
34Q H6   H6   H 0 1 N N N 65.887 51.652 91.573 7.050  0.296  -1.496 H6   34Q 30 
34Q H6A  H6A  H 0 1 N N N 64.601 52.700 92.138 7.874  -0.983 -0.543 H6A  34Q 31 
34Q H7   H7   H 0 1 N N N 64.467 50.583 88.639 4.229  -0.591 -2.124 H7   34Q 32 
34Q H7A  H7A  H 0 1 N N N 62.942 51.494 88.745 3.941  -1.985 -1.047 H7A  34Q 33 
34Q H8   H8   H 0 1 N N N 64.220 50.173 90.895 6.230  -1.684 -2.600 H8   34Q 34 
34Q H8A  H8A  H 0 1 N N N 62.950 51.396 91.067 6.189  -2.621 -1.070 H8A  34Q 35 
34Q H15  H15  H 0 1 N N N 59.231 54.982 81.933 -3.099 -2.711 0.422  H15  34Q 36 
34Q H18  H18  H 0 1 N N N 62.980 50.465 81.099 -3.461 3.002  -0.638 H18  34Q 37 
34Q H16  H16  H 0 1 N N N 57.199 54.761 80.522 -5.327 -3.688 0.350  H16  34Q 38 
34Q H12  H12  H 0 1 N N N 58.807 51.037 78.892 -7.074 0.093  -0.527 H12  34Q 39 
34Q H11  H11  H 0 1 N N N 56.970 52.697 79.011 -7.299 -2.297 -0.122 H11  34Q 40 
34Q H1   H1   H 0 1 N N N 65.411 53.125 84.839 1.536  2.280  -0.588 H1   34Q 41 
34Q H1A  H1A  H 0 1 N N N 64.490 54.535 85.186 1.591  1.888  1.158  H1A  34Q 42 
34Q H2   H2   H 0 1 N N N 64.224 51.735 86.577 2.300  0.081  -1.218 H2   34Q 43 
34Q H3   H3   H 0 1 N N N 61.917 52.633 87.309 1.634  -1.827 0.099  H3   34Q 44 
34Q H9   H9   H 0 1 N N N 61.309 53.269 84.702 -0.605 -0.639 1.259  H9   34Q 45 
34Q H9A  H9A  H 0 1 N N N 61.854 51.630 85.054 -0.450 -0.960 -0.491 H9A  34Q 46 
# 
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 
34Q N1  C10  SING N N 1  
34Q N1  C1   SING N N 2  
34Q N1  C9   SING N N 3  
34Q N3  C3   SING N N 4  
34Q C4  C2   SING N N 5  
34Q C4  O1   DOUB N N 6  
34Q C4  N2   SING N N 7  
34Q C5  C6   SING N N 8  
34Q C5  N2   SING N N 9  
34Q C6  C8   SING N N 10 
34Q C7  C8   SING N N 11 
34Q C7  N2   SING N N 12 
34Q C10 C17  SING N N 13 
34Q C10 O2   DOUB N N 14 
34Q C13 N5   DOUB N N 15 
34Q C13 C14  SING N N 16 
34Q C13 C12  SING N N 17 
34Q C15 C14  SING N N 18 
34Q C15 C16  DOUB N N 19 
34Q C17 C18  DOUB N N 20 
34Q C17 N4   SING N N 21 
34Q C18 N5   SING N N 22 
34Q C14 N4   DOUB N N 23 
34Q C16 C11  SING N N 24 
34Q C12 C11  DOUB Y N 25 
34Q C1  C2   SING Y N 26 
34Q C2  C3   SING Y N 27 
34Q C3  C9   SING Y N 28 
34Q N3  HN3  SING Y N 29 
34Q N3  HN3A SING N N 30 
34Q C5  H5   SING Y N 31 
34Q C5  H5A  SING Y N 32 
34Q C6  H6   SING Y N 33 
34Q C6  H6A  SING N N 34 
34Q C7  H7   SING Y N 35 
34Q C7  H7A  SING Y N 36 
34Q C8  H8   SING N N 37 
34Q C8  H8A  SING Y N 38 
34Q C15 H15  SING N N 39 
34Q C18 H18  SING N N 40 
34Q C16 H16  SING N N 41 
34Q C12 H12  SING N N 42 
34Q C11 H11  SING N N 43 
34Q C1  H1   SING N N 44 
34Q C1  H1A  SING N N 45 
34Q C2  H2   SING N N 46 
34Q C3  H3   SING N N 47 
34Q C9  H9   SING N N 48 
34Q C9  H9A  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 
34Q SMILES           ACDLabs              10.04 O=C(N1CCCC1)C4C(N)CN(C(=O)c2nc3c(nc2)cccc3)C4                                                                                                         
34Q InChI            InChI                1.02b InChI=1/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1 
34Q InChIKey         InChI                1.02b XDSKICAQKGYYJF-OLZOCXBDBV                                                                                                                             
34Q SMILES_CANONICAL CACTVS               3.341 N[C@H]1CN(C[C@H]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3                                                                                                     
34Q SMILES           CACTVS               3.341 N[CH]1CN(C[CH]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3                                                                                                       
34Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ncc(n2)C(=O)N3C[C@H]([C@H](C3)N)C(=O)N4CCCC4                                                                                               
34Q SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)N)C(=O)N4CCCC4                                                                                                       
# 
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 
34Q "SYSTEMATIC NAME" ACDLabs              10.04 (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine     
34Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(3R,4R)-4-amino-1-quinoxalin-2-ylcarbonyl-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone 
# 
