data_EXI
# 
_chem_comp.id                                    EXI 
_chem_comp.name                                  "N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-23 
_chem_comp.pdbx_modified_date                    2015-06-19 
_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                        299.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EXI 
_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        4UGY 
_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 
EXI N01  N01  N 0 1 Y N N 3.285  17.016 25.955 -3.687 -1.071 0.158  N01  EXI 1  
EXI C02  C02  C 0 1 Y N N 2.248  17.837 26.293 -4.929 -1.456 0.408  C02  EXI 2  
EXI N02  N02  N 0 1 N N N 1.479  17.576 27.381 -5.170 -2.742 0.876  N02  EXI 3  
EXI C03  C03  C 0 1 Y N N 2.218  18.807 25.442 -5.995 -0.584 0.208  C03  EXI 4  
EXI C04  C04  C 0 1 Y N N 2.755  19.308 24.393 -5.740 0.693  -0.257 C04  EXI 5  
EXI C05  C05  C 0 1 Y N N 3.813  18.460 24.043 -4.424 1.058  -0.507 C05  EXI 6  
EXI C06  C06  C 0 1 Y N N 4.059  17.325 24.863 -3.415 0.142  -0.287 C06  EXI 7  
EXI C07  C07  C 0 1 N N N 2.430  20.552 23.601 -6.866 1.668  -0.487 C07  EXI 8  
EXI C08  C08  C 0 1 N N N 5.218  16.383 24.538 -1.985 0.531  -0.557 C08  EXI 9  
EXI C09  C09  C 0 1 N N N 6.439  16.850 25.347 -1.145 0.294  0.700  C09  EXI 10 
EXI N11  N11  N 0 1 Y N N 9.701  15.121 24.414 1.965  2.328  0.438  N11  EXI 11 
EXI C12  C12  C 0 1 Y N N 8.704  16.034 24.490 0.715  1.976  0.670  C12  EXI 12 
EXI C13  C13  C 0 1 Y N N 7.558  15.803 25.267 0.285  0.684  0.430  C13  EXI 13 
EXI C14  C14  C 0 1 Y N N 7.448  14.591 25.962 1.184  -0.249 -0.061 C14  EXI 14 
EXI C15  C15  C 0 1 Y N N 8.492  13.660 25.866 2.496  0.157  -0.295 C15  EXI 15 
EXI C16  C16  C 0 1 Y N N 9.614  13.956 25.083 2.852  1.473  -0.029 C16  EXI 16 
EXI C17  C17  C 0 1 N N N 7.278  12.134 27.463 3.053  -2.132 -1.066 C17  EXI 17 
EXI N17  N17  N 0 1 N N N 8.409  12.428 26.553 3.440  -0.747 -0.789 N17  EXI 18 
EXI C18  C18  C 0 1 N N N 9.469  11.427 26.359 4.817  -0.309 -1.032 C18  EXI 19 
EXI C19  C19  C 0 1 N N N 8.870  10.236 25.602 5.650  -0.524 0.233  C19  EXI 20 
EXI N20  N20  N 0 1 N N N 8.322  10.619 24.265 7.031  -0.085 -0.010 N20  EXI 21 
EXI C21  C21  C 0 1 N N N 9.357  10.899 23.248 7.863  -0.278 1.186  C21  EXI 22 
EXI HN02 HN02 H 0 0 N N N 1.805  16.743 27.828 -4.430 -3.354 1.017  HN02 EXI 23 
EXI HN0A HN0A H 0 0 N N N 1.536  18.342 28.021 -6.078 -3.029 1.061  HN0A EXI 24 
EXI H03  H03  H 0 1 N N N 1.411  19.464 25.733 -7.007 -0.900 0.413  H03  EXI 25 
EXI H05  H05  H 0 1 N N N 4.424  18.662 23.176 -4.192 2.048  -0.872 H05  EXI 26 
EXI H07  H07  H 0 1 N N N 2.995  21.404 24.007 -7.047 2.237  0.425  H07  EXI 27 
EXI H07A H07A H 0 0 N N N 2.706  20.398 22.547 -6.598 2.350  -1.294 H07A EXI 28 
EXI H07B H07B H 0 0 N N N 1.352  20.760 23.671 -7.770 1.122  -0.759 H07B EXI 29 
EXI H08  H08  H 0 1 N N N 4.954  15.353 24.819 -1.592 -0.073 -1.375 H08  EXI 30 
EXI H08A H08A H 0 0 N N N 5.443  16.423 23.462 -1.941 1.585  -0.830 H08A EXI 31 
EXI H09  H09  H 0 1 N N N 6.803  17.804 24.937 -1.538 0.898  1.518  H09  EXI 32 
EXI H09A H09A H 0 0 N N N 6.147  16.990 26.398 -1.190 -0.760 0.973  H09A EXI 33 
EXI H12  H12  H 0 1 N N N 8.792  16.960 23.941 0.018  2.707  1.053  H12  EXI 34 
EXI H14  H14  H 0 1 N N N 6.575  14.378 26.561 0.876  -1.265 -0.257 H14  EXI 35 
EXI H16  H16  H 0 1 N N N 10.420 13.241 25.015 3.866  1.798  -0.206 H16  EXI 36 
EXI H17  H17  H 0 1 N N N 7.404  11.129 27.893 2.704  -2.214 -2.095 H17  EXI 37 
EXI H17A H17A H 0 0 N N N 7.255  12.879 28.272 3.913  -2.786 -0.920 H17A EXI 38 
EXI H17B H17B H 0 0 N N N 6.334  12.176 26.900 2.253  -2.428 -0.387 H17B EXI 39 
EXI H18  H18  H 0 1 N N N 10.292 11.864 25.774 5.243  -0.888 -1.851 H18  EXI 40 
EXI H18A H18A H 0 0 N N N 9.850  11.094 27.336 4.821  0.749  -1.294 H18A EXI 41 
EXI H19  H19  H 0 1 N N N 9.656  9.480  25.457 5.224  0.054  1.052  H19  EXI 42 
EXI H19A H19A H 0 0 N N N 8.057  9.808  26.206 5.646  -1.582 0.495  H19A EXI 43 
EXI HN20 HN20 H 0 0 N N N 7.750  9.869  23.933 7.427  -0.561 -0.807 HN20 EXI 44 
EXI H21  H21  H 0 1 N N N 8.874  11.172 22.298 8.880  0.056  0.978  H21  EXI 45 
EXI H21A H21A H 0 0 N N N 9.991  11.731 23.589 7.451  0.303  2.011  H21A EXI 46 
EXI H21B H21B H 0 0 N N N 9.977  10.003 23.100 7.874  -1.334 1.454  H21B EXI 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 
EXI N01 C02  DOUB Y N 1  
EXI N01 C06  SING Y N 2  
EXI C02 N02  SING N N 3  
EXI C02 C03  SING Y N 4  
EXI C03 C04  DOUB Y N 5  
EXI C04 C05  SING Y N 6  
EXI C04 C07  SING N N 7  
EXI C05 C06  DOUB Y N 8  
EXI C06 C08  SING N N 9  
EXI C08 C09  SING N N 10 
EXI C09 C13  SING N N 11 
EXI N11 C12  DOUB Y N 12 
EXI N11 C16  SING Y N 13 
EXI C12 C13  SING Y N 14 
EXI C13 C14  DOUB Y N 15 
EXI C14 C15  SING Y N 16 
EXI C15 C16  DOUB Y N 17 
EXI C15 N17  SING N N 18 
EXI C17 N17  SING N N 19 
EXI N17 C18  SING N N 20 
EXI C18 C19  SING N N 21 
EXI C19 N20  SING N N 22 
EXI N20 C21  SING N N 23 
EXI N02 HN02 SING N N 24 
EXI N02 HN0A SING N N 25 
EXI C03 H03  SING N N 26 
EXI C05 H05  SING N N 27 
EXI C07 H07  SING N N 28 
EXI C07 H07A SING N N 29 
EXI C07 H07B SING N N 30 
EXI C08 H08  SING N N 31 
EXI C08 H08A SING N N 32 
EXI C09 H09  SING N N 33 
EXI C09 H09A SING N N 34 
EXI C12 H12  SING N N 35 
EXI C14 H14  SING N N 36 
EXI C16 H16  SING N N 37 
EXI C17 H17  SING N N 38 
EXI C17 H17A SING N N 39 
EXI C17 H17B SING N N 40 
EXI C18 H18  SING N N 41 
EXI C18 H18A SING N N 42 
EXI C19 H19  SING N N 43 
EXI C19 H19A SING N N 44 
EXI N20 HN20 SING N N 45 
EXI C21 H21  SING N N 46 
EXI C21 H21A SING N N 47 
EXI C21 H21B SING N N 48 
# 
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 
EXI InChI            InChI                1.03  "InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)" 
EXI InChIKey         InChI                1.03  BAILAIZRWKFZJT-UHFFFAOYSA-N                                                                                          
EXI SMILES_CANONICAL CACTVS               3.385 "CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1"                                                                                 
EXI SMILES           CACTVS               3.385 "CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1"                                                                                 
EXI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC"                                                                                 
EXI SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC"                                                                                 
# 
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 
EXI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[5-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]pyridin-3-yl]-N,N'-dimethyl-ethane-1,2-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EXI "Create component" 2015-03-23 EBI  
EXI "Modify name"      2015-03-31 EBI  
EXI "Initial release"  2015-06-24 RCSB 
# 
