data_5UY
# 
_chem_comp.id                                    5UY 
_chem_comp.name                                  "methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-04 
_chem_comp.pdbx_modified_date                    2016-05-20 
_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                        369.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5UY 
_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        5F4N 
_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 
5UY C1  C1  C 0 1 Y N N 17.948 0.353  8.577  -0.908 1.841  -0.028 C1  5UY 1  
5UY O1  O1  O 0 1 N N N 20.676 -1.944 9.140  2.572  2.616  0.345  O1  5UY 2  
5UY C2  C2  C 0 1 Y N N 15.938 -0.292 9.439  -1.299 -0.438 0.009  C2  5UY 3  
5UY O2  O2  O 0 1 N N N 20.486 -0.156 7.792  0.916  4.040  -0.061 O2  5UY 4  
5UY C3  C3  C 0 1 Y N N 16.469 -1.505 9.877  0.054  -0.723 0.131  C3  5UY 5  
5UY C4  C4  C 0 1 Y N N 17.810 -1.791 9.642  0.966  0.325  0.175  C4  5UY 6  
5UY C5  C5  C 0 1 N N N 17.577 -4.034 10.698 2.828  -1.294 0.257  C5  5UY 7  
5UY C6  C6  C 0 1 N N R 17.735 -4.150 12.198 4.350  -1.283 0.410  C6  5UY 8  
5UY C7  C7  C 0 1 N N N 17.109 -5.689 13.906 6.362  -0.490 -0.620 C7  5UY 9  
5UY C8  C8  C 0 1 N N N 16.497 -4.580 14.724 6.911  -1.918 -0.676 C8  5UY 10 
5UY N1  N1  N 0 1 N N N 18.349 -2.988 10.048 2.324  0.081  0.296  N1  5UY 11 
5UY C9  C9  C 0 1 N N N 17.092 -3.007 12.966 4.879  -2.719 0.364  C9  5UY 12 
5UY C13 C10 C 0 1 Y N N 12.532 0.278  10.799 -4.497 -2.254 0.013  C13 5UY 13 
5UY C10 C11 C 0 1 Y N N 13.684 -0.458 10.495 -3.575 -1.207 -0.050 C10 5UY 14 
5UY C11 C12 C 0 1 Y N N 12.950 -2.145 11.831 -5.294 0.310  -0.136 C11 5UY 15 
5UY C12 C13 C 0 1 Y N N 11.807 -1.422 12.135 -6.215 -0.736 -0.067 C12 5UY 16 
5UY C14 C14 C 0 1 N N N 10.790 -1.962 13.013 -7.620 -0.455 -0.069 C14 5UY 17 
5UY C15 C15 C 0 1 N N N 20.018 -1.053 8.665  1.388  2.792  0.135  C15 5UY 18 
5UY C16 C16 C 0 1 N N N 21.883 -0.261 7.427  1.879  5.125  -0.006 C16 5UY 19 
5UY N2  N2  N 0 1 N N N 17.111 -3.284 14.403 6.347  -2.698 0.435  N2  5UY 20 
5UY C   C17 C 0 1 Y N N 18.582 -0.821 8.975  0.470  1.644  0.093  C   5UY 21 
5UY O   O3  O 0 1 N N N 17.062 -5.372 12.505 4.933  -0.532 -0.658 O   5UY 22 
5UY N   N3  N 0 1 Y N N 16.660 0.622  8.793  -1.731 0.816  -0.066 N   5UY 23 
5UY N3  N4  N 0 1 N N N 14.628 0.067  9.647  -2.215 -1.479 -0.037 N3  5UY 24 
5UY N5  N5  N 0 1 Y N N 11.590 -0.198 11.618 -5.788 -1.997 0.001  N5  5UY 25 
5UY N4  N6  N 0 1 Y N N 13.888 -1.665 11.013 -4.000 0.049  -0.124 N4  5UY 26 
5UY N6  N7  N 0 1 N N N 10.004 -2.414 13.701 -8.733 -0.232 -0.071 N6  5UY 27 
5UY H1  H1  H 0 1 N N N 18.538 1.095  8.059  -1.301 2.845  -0.087 H1  5UY 28 
5UY H2  H2  H 0 1 N N N 15.844 -2.217 10.395 0.394  -1.747 0.191  H2  5UY 29 
5UY H3  H3  H 0 1 N N N 16.514 -3.846 10.487 2.562  -1.751 -0.696 H3  5UY 30 
5UY H4  H4  H 0 1 N N N 17.875 -4.995 10.254 2.385  -1.866 1.071  H4  5UY 31 
5UY H5  H5  H 0 1 N N N 18.803 -4.214 12.455 4.617  -0.827 1.364  H5  5UY 32 
5UY H6  H6  H 0 1 N N N 16.551 -6.620 14.085 6.688  -0.011 0.304  H6  5UY 33 
5UY H7  H7  H 0 1 N N N 18.157 -5.826 14.210 6.733  0.076  -1.474 H7  5UY 34 
5UY H8  H8  H 0 1 N N N 15.419 -4.529 14.511 6.630  -2.379 -1.623 H8  5UY 35 
5UY H9  H9  H 0 1 N N N 16.650 -4.795 15.792 7.997  -1.894 -0.590 H9  5UY 36 
5UY H10 H10 H 0 1 N N N 18.738 -3.405 9.227  2.941  0.821  0.406  H10 5UY 37 
5UY H11 H11 H 0 1 N N N 17.649 -2.079 12.768 4.482  -3.280 1.211  H11 5UY 38 
5UY H12 H12 H 0 1 N N N 16.050 -2.888 12.634 4.566  -3.193 -0.566 H12 5UY 39 
5UY H13 H13 H 0 1 N N N 12.402 1.256  10.360 -4.151 -3.275 0.068  H13 5UY 40 
5UY H14 H14 H 0 1 N N N 13.085 -3.123 12.268 -5.639 1.331  -0.192 H14 5UY 41 
5UY H15 H15 H 0 1 N N N 22.135 0.532  6.707  2.353  5.141  0.976  H15 5UY 42 
5UY H16 H16 H 0 1 N N N 22.506 -0.151 8.327  2.639  4.976  -0.773 H16 5UY 43 
5UY H17 H17 H 0 1 N N N 22.069 -1.244 6.970  1.369  6.073  -0.179 H17 5UY 44 
5UY H18 H18 H 0 1 N N N 18.060 -3.290 14.718 6.661  -2.340 1.324  H18 5UY 45 
5UY H20 H20 H 0 1 N N N 14.311 0.835  9.091  -1.904 -2.398 -0.059 H20 5UY 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 
5UY C16 O2  SING N N 1  
5UY O2  C15 SING N N 2  
5UY C1  N   DOUB Y N 3  
5UY C1  C   SING Y N 4  
5UY C15 C   SING N N 5  
5UY C15 O1  DOUB N N 6  
5UY N   C2  SING Y N 7  
5UY C   C4  DOUB Y N 8  
5UY C2  N3  SING N N 9  
5UY C2  C3  DOUB Y N 10 
5UY C4  C3  SING Y N 11 
5UY C4  N1  SING N N 12 
5UY N3  C10 SING N N 13 
5UY N1  C5  SING N N 14 
5UY C10 C13 DOUB Y N 15 
5UY C10 N4  SING Y N 16 
5UY C5  C6  SING N N 17 
5UY C13 N5  SING Y N 18 
5UY N4  C11 DOUB Y N 19 
5UY N5  C12 DOUB Y N 20 
5UY C11 C12 SING Y N 21 
5UY C12 C14 SING N N 22 
5UY C6  O   SING N N 23 
5UY C6  C9  SING N N 24 
5UY O   C7  SING N N 25 
5UY C9  N2  SING N N 26 
5UY C14 N6  TRIP N N 27 
5UY C7  C8  SING N N 28 
5UY N2  C8  SING N N 29 
5UY C1  H1  SING N N 30 
5UY C3  H2  SING N N 31 
5UY C5  H3  SING N N 32 
5UY C5  H4  SING N N 33 
5UY C6  H5  SING N N 34 
5UY C7  H6  SING N N 35 
5UY C7  H7  SING N N 36 
5UY C8  H8  SING N N 37 
5UY C8  H9  SING N N 38 
5UY N1  H10 SING N N 39 
5UY C9  H11 SING N N 40 
5UY C9  H12 SING N N 41 
5UY C13 H13 SING N N 42 
5UY C11 H14 SING N N 43 
5UY C16 H15 SING N N 44 
5UY C16 H16 SING N N 45 
5UY C16 H17 SING N N 46 
5UY N2  H18 SING N N 47 
5UY N3  H20 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 
5UY InChI            InChI                1.03  "InChI=1S/C17H19N7O3/c1-26-17(25)13-9-23-15(24-16-10-20-11(5-18)6-22-16)4-14(13)21-8-12-7-19-2-3-27-12/h4,6,9-10,12,19H,2-3,7-8H2,1H3,(H2,21,22,23,24)/t12-/m1/s1" 
5UY InChIKey         InChI                1.03  PHPWNBVMNTWSJB-GFCCVEGCSA-N                                                                                                                                        
5UY SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]3CNCCO3"                                                                                                                    
5UY SMILES           CACTVS               3.385 "COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[CH]3CNCCO3"                                                                                                                     
5UY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COC(=O)c1cnc(cc1NC[C@H]2CNCCO2)Nc3cnc(cn3)C#N"                                                                                                                    
5UY SMILES           "OpenEye OEToolkits" 2.0.4 "COC(=O)c1cnc(cc1NCC2CNCCO2)Nc3cnc(cn3)C#N"                                                                                                                        
# 
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 
5UY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5UY "Create component" 2015-12-04 EBI  
5UY "Initial release"  2016-05-25 RCSB 
# 
