data_EP7
# 
_chem_comp.id                                    EP7 
_chem_comp.name                                  "1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 Cl N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-24 
_chem_comp.pdbx_modified_date                    2018-08-10 
_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                        423.895 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EP7 
_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        6C7I 
_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 
EP7 C4  C1  C  0 1 Y N N 8.583  5.868  4.936  -0.181 0.662  0.170  C4  EP7 1  
EP7 C5  C2  C  0 1 Y N N 9.634  6.740  5.075  -1.466 1.202  0.207  C5  EP7 2  
EP7 C6  C3  C  0 1 Y N N 10.056 7.157  6.316  -1.643 2.584  0.357  C6  EP7 3  
EP7 C8  C4  C  0 1 Y N N 6.717  4.549  8.398  3.022  3.238  0.515  C8  EP7 4  
EP7 N12 N1  N  0 1 Y N N 5.269  3.308  6.807  4.366  1.124  0.302  N12 EP7 5  
EP7 C15 C5  C  0 1 Y N N 6.598  3.836  3.542  1.995  -1.519 -0.034 C15 EP7 6  
EP7 C17 C6  C  0 1 Y N N 6.177  4.218  1.240  0.924  -3.440 0.939  C17 EP7 7  
EP7 C20 C7  C  0 1 Y N N 7.782  3.213  3.183  1.663  -1.987 -1.309 C20 EP7 8  
EP7 C24 C8  C  0 1 N N N 11.396 9.161  2.891  -5.050 -0.041 0.005  C24 EP7 9  
EP7 C26 C9  C  0 1 N N N 4.148  5.003  0.753  -0.158 -5.372 1.804  C26 EP7 10 
EP7 C28 C10 C  0 1 N N N 10.588 10.340 2.408  -6.329 0.797  0.075  C28 EP7 11 
EP7 C1  C11 C  0 1 Y N N 9.405  6.685  7.433  -0.567 3.411  0.468  C1  EP7 12 
EP7 C18 C12 C  0 1 Y N N 7.358  3.610  0.893  0.595  -3.895 -0.330 C18 EP7 13 
EP7 C19 C13 C  0 1 Y N N 8.174  3.105  1.870  0.966  -3.170 -1.448 C19 EP7 14 
EP7 C16 C14 C  0 1 Y N N 5.773  4.342  2.553  1.623  -2.254 1.092  C16 EP7 15 
EP7 C2  C15 C  0 1 Y N N 8.349  5.808  7.335  0.733  2.885  0.433  C2  EP7 16 
EP7 C3  C16 C  0 1 Y N N 7.956  5.416  6.069  0.918  1.497  0.282  C3  EP7 17 
EP7 C14 C17 C  0 1 Y N N 6.245  3.896  4.948  2.741  -0.253 0.120  C14 EP7 18 
EP7 C9  C18 C  0 1 Y N N 6.265  4.109  7.116  3.268  1.856  0.363  C9  EP7 19 
EP7 C11 C19 C  0 1 N N N 10.297 7.231  3.864  -2.642 0.317  0.088  C11 EP7 20 
EP7 C27 C20 C  0 1 N N N 5.988  4.018  9.592  4.183  4.191  0.641  C27 EP7 21 
EP7 C29 C21 C  0 1 N N N 9.493  10.641 3.401  -6.397 1.726  -1.138 C29 EP7 22 
EP7 C30 C22 C  0 1 N N N 11.489 11.545 2.279  -7.546 -0.130 0.077  C30 EP7 23 
EP7 N13 N2  N  0 1 Y N N 5.269  3.170  5.445  4.055  -0.116 0.158  N13 EP7 24 
EP7 N7  N3  N  0 1 Y N N 7.719  5.361  8.507  1.801  3.702  0.544  N7  EP7 25 
EP7 N10 N4  N  0 1 Y N N 6.891  4.524  5.985  2.204  0.990  0.249  N10 EP7 26 
EP7 N23 N5  N  0 1 N N N 10.726 8.528  3.995  -3.884 0.838  0.123  N23 EP7 27 
EP7 O22 O1  O  0 1 N N N 10.388 6.541  2.858  -2.489 -0.882 -0.043 O22 EP7 28 
EP7 O25 O2  O  0 1 N N N 5.418  4.695  0.196  0.561  -4.159 2.034  O25 EP7 29 
EP7 CL1 CL1 CL 0 0 N N N 8.878  2.541  4.352  2.127  -1.081 -2.715 CL1 EP7 30 
EP7 H1  H1  H  0 1 N N N 8.258  5.546  3.958  -0.044 -0.404 0.058  H1  EP7 31 
EP7 H2  H2  H  0 1 N N N 10.884 7.843  6.412  -2.641 2.996  0.384  H2  EP7 32 
EP7 H3  H3  H  0 1 N N N 11.511 8.437  2.071  -5.045 -0.764 0.820  H3  EP7 33 
EP7 H4  H4  H  0 1 N N N 12.388 9.507  3.216  -5.013 -0.567 -0.949 H4  EP7 34 
EP7 H5  H5  H  0 1 N N N 3.486  5.393  -0.035 -1.087 -5.150 1.277  H5  EP7 35 
EP7 H6  H6  H  0 1 N N N 3.707  4.093  1.185  0.450  -6.046 1.200  H6  EP7 36 
EP7 H7  H7  H  0 1 N N N 4.267  5.762  1.540  -0.386 -5.846 2.758  H7  EP7 37 
EP7 H8  H8  H  0 1 N N N 10.144 10.106 1.429  -6.324 1.392  0.989  H8  EP7 38 
EP7 H9  H9  H  0 1 N N N 9.731  7.011  8.410  -0.715 4.474  0.583  H9  EP7 39 
EP7 H10 H10 H  0 1 N N N 7.642  3.530  -0.146 0.050  -4.820 -0.445 H10 EP7 40 
EP7 H11 H11 H  0 1 N N N 9.109  2.630  1.613  0.710  -3.532 -2.433 H11 EP7 41 
EP7 H12 H12 H  0 1 N N N 4.838  4.821  2.802  1.880  -1.900 2.079  H12 EP7 42 
EP7 H13 H13 H  0 1 N N N 6.440  4.425  10.509 3.808  5.209  0.747  H13 EP7 43 
EP7 H14 H14 H  0 1 N N N 4.931  4.318  9.540  4.774  3.928  1.519  H14 EP7 44 
EP7 H15 H15 H  0 1 N N N 6.057  2.920  9.605  4.807  4.124  -0.250 H15 EP7 45 
EP7 H16 H16 H  0 1 N N N 8.834  9.765  3.498  -7.308 2.323  -1.088 H16 EP7 46 
EP7 H17 H17 H  0 1 N N N 9.939  10.874 4.379  -5.530 2.386  -1.140 H17 EP7 47 
EP7 H18 H18 H  0 1 N N N 8.907  11.503 3.050  -6.402 1.131  -2.052 H18 EP7 48 
EP7 H19 H19 H  0 1 N N N 10.902 12.406 1.927  -7.498 -0.792 0.942  H19 EP7 49 
EP7 H20 H20 H  0 1 N N N 11.931 11.779 3.259  -8.457 0.467  0.127  H20 EP7 50 
EP7 H21 H21 H  0 1 N N N 12.290 11.328 1.557  -7.551 -0.725 -0.836 H21 EP7 51 
EP7 H22 H22 H  0 1 N N N 10.574 9.027  4.848  -4.006 1.794  0.228  H22 EP7 52 
# 
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 
EP7 O25 C26 SING N N 1  
EP7 O25 C17 SING N N 2  
EP7 C18 C17 DOUB Y N 3  
EP7 C18 C19 SING Y N 4  
EP7 C17 C16 SING Y N 5  
EP7 C19 C20 DOUB Y N 6  
EP7 C30 C28 SING N N 7  
EP7 C28 C24 SING N N 8  
EP7 C28 C29 SING N N 9  
EP7 C16 C15 DOUB Y N 10 
EP7 O22 C11 DOUB N N 11 
EP7 C24 N23 SING N N 12 
EP7 C20 C15 SING Y N 13 
EP7 C20 CL1 SING N N 14 
EP7 C15 C14 SING N N 15 
EP7 C11 N23 SING N N 16 
EP7 C11 C5  SING N N 17 
EP7 C4  C5  DOUB Y N 18 
EP7 C4  C3  SING Y N 19 
EP7 C14 N13 DOUB Y N 20 
EP7 C14 N10 SING Y N 21 
EP7 C5  C6  SING Y N 22 
EP7 N13 N12 SING Y N 23 
EP7 N10 C3  SING Y N 24 
EP7 N10 C9  SING Y N 25 
EP7 C3  C2  DOUB Y N 26 
EP7 C6  C1  DOUB Y N 27 
EP7 N12 C9  DOUB Y N 28 
EP7 C9  C8  SING Y N 29 
EP7 C2  C1  SING Y N 30 
EP7 C2  N7  SING Y N 31 
EP7 C8  N7  DOUB Y N 32 
EP7 C8  C27 SING N N 33 
EP7 C4  H1  SING N N 34 
EP7 C6  H2  SING N N 35 
EP7 C24 H3  SING N N 36 
EP7 C24 H4  SING N N 37 
EP7 C26 H5  SING N N 38 
EP7 C26 H6  SING N N 39 
EP7 C26 H7  SING N N 40 
EP7 C28 H8  SING N N 41 
EP7 C1  H9  SING N N 42 
EP7 C18 H10 SING N N 43 
EP7 C19 H11 SING N N 44 
EP7 C16 H12 SING N N 45 
EP7 C27 H13 SING N N 46 
EP7 C27 H14 SING N N 47 
EP7 C27 H15 SING N N 48 
EP7 C29 H16 SING N N 49 
EP7 C29 H17 SING N N 50 
EP7 C29 H18 SING N N 51 
EP7 C30 H19 SING N N 52 
EP7 C30 H20 SING N N 53 
EP7 C30 H21 SING N N 54 
EP7 N23 H22 SING N N 55 
# 
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 
EP7 SMILES           ACDLabs              12.01 "c2c(ccc3nc(C)c4nnc(c1c(Cl)ccc(c1)OC)n4c23)C(NCC(C)C)=O"                                                                                             
EP7 InChI            InChI                1.03  "InChI=1S/C22H22ClN5O2/c1-12(2)11-24-22(29)14-5-8-18-19(9-14)28-20(13(3)25-18)26-27-21(28)16-10-15(30-4)6-7-17(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)" 
EP7 InChIKey         InChI                1.03  FAIPSSKYXVXTPM-UHFFFAOYSA-N                                                                                                                          
EP7 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C"                                                                                                 
EP7 SMILES           CACTVS               3.385 "COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C"                                                                                                 
EP7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC"                                                                                                 
EP7 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC"                                                                                                 
# 
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 
EP7 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide"         
EP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-chloranyl-5-methoxy-phenyl)-4-methyl-~{N}-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EP7 "Create component" 2018-01-24 RCSB 
EP7 "Initial release"  2018-08-15 RCSB 
# 
