data_E32
# 
_chem_comp.id                                    E32 
_chem_comp.name                                  "7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 F N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-14 
_chem_comp.pdbx_modified_date                    2018-03-29 
_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                        327.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E32 
_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        6FQM 
_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 
E32 F25 F1  F 0 1 N N N 58.611 -50.743 58.249 -1.663 -3.204 0.383  F25 E32 1  
E32 C24 C1  C 0 1 Y N N 58.532 -49.543 57.708 -0.893 -2.105 0.234  C24 E32 2  
E32 C23 C2  C 0 1 Y N N 58.708 -48.448 58.532 0.480  -2.229 0.166  C23 E32 3  
E32 C8  C3  C 0 1 Y N N 58.279 -49.412 56.346 -1.486 -0.847 0.144  C8  E32 4  
E32 N6  N1  N 0 1 N N N 58.085 -50.503 55.465 -2.878 -0.725 0.208  N6  E32 5  
E32 C5  C4  C 0 1 N N N 58.521 -50.436 54.080 -3.283 0.176  1.317  C5  E32 6  
E32 C7  C5  C 0 1 N N N 57.471 -51.788 55.785 -3.413 -0.110 -1.026 C7  E32 7  
E32 C2  C6  C 0 1 N N S 58.347 -52.715 54.937 -4.625 0.747  -0.615 C2  E32 8  
E32 N1  N2  N 0 1 N N N 57.598 -53.871 54.403 -5.847 0.241  -1.252 N1  E32 9  
E32 C4  C7  C 0 1 N N N 58.856 -51.890 53.761 -4.718 0.603  0.921  C4  E32 10 
E32 C9  C8  C 0 1 Y N N 58.211 -48.138 55.814 -0.698 0.282  -0.009 C9  E32 11 
E32 C10 C9  C 0 1 Y N N 58.389 -47.011 56.603 0.685  0.162  -0.072 C10 E32 12 
E32 N11 N3  N 0 1 N N N 58.334 -45.734 56.030 1.471  1.303  -0.226 N11 E32 13 
E32 C12 C10 C 0 1 N N N 58.006 -45.655 54.605 0.833  2.619  -0.320 C12 E32 14 
E32 C14 C11 C 0 1 N N N 58.776 -44.677 53.725 0.067  3.121  0.905  C14 E32 15 
E32 C13 C12 C 0 1 N N N 58.924 -46.183 53.513 1.413  3.747  0.534  C13 E32 16 
E32 C15 C13 C 0 1 N N N 58.500 -44.590 56.817 2.814  1.204  -0.289 C15 E32 17 
E32 O16 O1  O 0 1 N N N 58.425 -43.435 56.338 3.496  2.204  -0.423 O16 E32 18 
E32 C17 C14 C 0 1 Y N N 58.742 -44.780 58.166 3.449  -0.119 -0.195 C17 E32 19 
E32 N21 N4  N 0 1 Y N N 58.810 -46.023 58.712 2.664  -1.230 -0.045 N21 E32 20 
E32 C22 C15 C 0 1 Y N N 58.639 -47.178 57.958 1.276  -1.099 0.014  C22 E32 21 
E32 C20 C16 C 0 1 Y N N 59.057 -45.943 60.049 3.494  -2.303 0.015  C20 E32 22 
E32 N18 N5  N 0 1 Y N N 58.935 -43.874 59.151 4.708  -0.507 -0.226 N18 E32 23 
E32 C19 C17 C 0 1 Y N N 59.138 -44.573 60.299 4.761  -1.831 -0.100 C19 E32 24 
E32 H1  H1  H 0 1 N N N 58.893 -48.571 59.589 0.937  -3.205 0.232  H1  E32 25 
E32 H2  H2  H 0 1 N N N 59.407 -49.793 53.974 -3.289 -0.361 2.266  H2  E32 26 
E32 H3  H3  H 0 1 N N N 57.717 -50.063 53.429 -2.622 1.041  1.371  H3  E32 27 
E32 H4  H4  H 0 1 N N N 56.416 -51.826 55.475 -2.652 0.519  -1.488 H4  E32 28 
E32 H5  H5  H 0 1 N N N 57.547 -52.022 56.857 -3.724 -0.888 -1.724 H5  E32 29 
E32 H6  H6  H 0 1 N N N 59.200 -53.062 55.538 -4.460 1.790  -0.888 H6  E32 30 
E32 H7  H7  H 0 1 N N N 57.255 -54.426 55.161 -6.648 0.795  -0.990 H7  E32 31 
E32 H8  H8  H 0 1 N N N 56.828 -53.545 53.854 -5.745 0.206  -2.255 H8  E32 32 
E32 H10 H10 H 0 1 N N N 58.355 -52.201 52.832 -5.439 -0.168 1.193  H10 E32 33 
E32 H11 H11 H 0 1 N N N 59.943 -52.015 53.651 -4.978 1.556  1.383  H11 E32 34 
E32 H12 H12 H 0 1 N N N 58.015 -48.017 54.759 -1.159 1.257  -0.079 H12 E32 35 
E32 H13 H13 H 0 1 N N N 56.935 -45.727 54.367 0.440  2.882  -1.302 H13 E32 36 
E32 H14 H14 H 0 1 N N N 59.609 -44.096 54.146 -0.830 3.715  0.730  H14 E32 37 
E32 H15 H15 H 0 1 N N N 58.242 -44.066 52.982 0.038  2.473  1.781  H15 E32 38 
E32 H16 H16 H 0 1 N N N 58.497 -46.657 52.617 2.270  3.511  1.166  H16 E32 39 
E32 H17 H17 H 0 1 N N N 59.865 -46.686 53.781 1.402  4.753  0.114  H17 E32 40 
E32 H18 H18 H 0 1 N N N 59.165 -46.754 60.754 3.201  -3.336 0.132  H18 E32 41 
E32 H19 H19 H 0 1 N N N 59.334 -44.132 61.265 5.660  -2.429 -0.089 H19 E32 42 
# 
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 
E32 C13 C14 SING N N 1  
E32 C13 C12 SING N N 2  
E32 C14 C12 SING N N 3  
E32 C4  C5  SING N N 4  
E32 C4  C2  SING N N 5  
E32 C5  N6  SING N N 6  
E32 N1  C2  SING N N 7  
E32 C12 N11 SING N N 8  
E32 C2  C7  SING N N 9  
E32 N6  C7  SING N N 10 
E32 N6  C8  SING N N 11 
E32 C9  C8  DOUB Y N 12 
E32 C9  C10 SING Y N 13 
E32 N11 C10 SING N N 14 
E32 N11 C15 SING N N 15 
E32 O16 C15 DOUB N N 16 
E32 C8  C24 SING Y N 17 
E32 C10 C22 DOUB Y N 18 
E32 C15 C17 SING N N 19 
E32 C24 F25 SING N N 20 
E32 C24 C23 DOUB Y N 21 
E32 C22 C23 SING Y N 22 
E32 C22 N21 SING N N 23 
E32 C17 N21 SING Y N 24 
E32 C17 N18 DOUB Y N 25 
E32 N21 C20 SING Y N 26 
E32 N18 C19 SING Y N 27 
E32 C20 C19 DOUB Y N 28 
E32 C23 H1  SING N N 29 
E32 C5  H2  SING N N 30 
E32 C5  H3  SING N N 31 
E32 C7  H4  SING N N 32 
E32 C7  H5  SING N N 33 
E32 C2  H6  SING N N 34 
E32 N1  H7  SING N N 35 
E32 N1  H8  SING N N 36 
E32 C4  H10 SING N N 37 
E32 C4  H11 SING N N 38 
E32 C9  H12 SING N N 39 
E32 C12 H13 SING N N 40 
E32 C14 H14 SING N N 41 
E32 C14 H15 SING N N 42 
E32 C13 H16 SING N N 43 
E32 C13 H17 SING N N 44 
E32 C20 H18 SING N N 45 
E32 C19 H19 SING N N 46 
# 
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 
E32 InChI            InChI                1.03  "InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1" 
E32 InChIKey         InChI                1.03  FBYRCTKKXBIHCM-JTQLQIEISA-N                                                                                                                
E32 SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F"                                                                                            
E32 SMILES           CACTVS               3.385 "N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F"                                                                                             
E32 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC[C@@H](C4)N)F)C5CC5"                                                                                    
E32 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CCC(C4)N)F)C5CC5"                                                                                         
# 
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 
E32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E32 "Create component" 2018-02-14 EBI  
E32 "Initial release"  2018-04-04 RCSB 
# 
