data_8XX
# 
_chem_comp.id                                    8XX 
_chem_comp.name                                  "(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-06 
_chem_comp.pdbx_modified_date                    2018-11-02 
_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                        363.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8XX 
_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        5YOU 
_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 
8XX C10  C1  C 0 1 Y N N -25.448 -5.750  73.744 5.640  1.370  0.211  C10  8XX 1  
8XX C13  C2  C 0 1 Y N N -24.718 -6.477  78.621 -0.029 -1.573 0.477  C13  8XX 2  
8XX C15  C3  C 0 1 Y N N -22.392 -5.888  78.218 -2.367 -1.111 0.224  C15  8XX 3  
8XX C20  C4  C 0 1 N N N -21.416 -7.948  74.105 -2.520 2.631  1.375  C20  8XX 4  
8XX C21  C5  C 0 1 N N R -19.837 -6.767  77.316 -4.227 0.357  -1.203 C21  8XX 5  
8XX C22  C6  C 0 1 N N N -19.558 -7.857  78.365 -5.404 1.326  -1.335 C22  8XX 6  
8XX C02  C7  C 0 1 N N N -25.778 -8.371  77.341 1.678  0.157  -0.056 C02  8XX 7  
8XX C04  C8  C 0 1 N N N -27.356 -9.519  75.802 2.334  -2.177 -0.296 C04  8XX 8  
8XX C05  C9  C 0 1 Y N N -25.687 -7.895  74.826 4.001  -0.350 -0.113 C05  8XX 9  
8XX C06  C10 C 0 1 Y N N -25.041 -8.505  73.757 5.015  -1.266 -0.363 C06  8XX 10 
8XX C07  C11 C 0 1 Y N N -24.591 -7.731  72.685 6.335  -0.863 -0.315 C07  8XX 11 
8XX C08  C12 C 0 1 Y N N -24.788 -6.353  72.672 6.647  0.454  -0.033 C08  8XX 12 
8XX C09  C13 C 0 1 N N N -24.290 -5.494  71.487 8.088  0.893  0.007  C09  8XX 13 
8XX C11  C14 C 0 1 Y N N -25.892 -6.517  74.810 4.319  0.971  0.174  C11  8XX 14 
8XX C12  C15 C 0 1 Y N N -24.601 -7.464  77.631 0.272  -0.281 0.040  C12  8XX 15 
8XX C14  C16 C 0 1 Y N N -23.608 -5.677  78.915 -1.343 -1.983 0.565  C14  8XX 16 
8XX C16  C17 C 0 1 Y N N -22.290 -6.866  77.249 -2.075 0.182  -0.217 C16  8XX 17 
8XX C18  C18 C 0 1 N N N -20.955 -8.036  75.532 -3.566 1.819  0.608  C18  8XX 18 
8XX C19  C19 C 0 1 N N N -19.922 -7.990  74.410 -3.556 3.346  0.505  C19  8XX 19 
8XX C23  C20 C 0 1 N N N -19.890 -5.396  78.070 -4.641 -0.821 -0.360 C23  8XX 20 
8XX C25  C21 C 0 1 N N N -21.424 -3.772  79.194 -4.071 -2.697 1.105  C25  8XX 21 
8XX C27  C22 C 0 1 Y N N -23.399 -7.692  76.950 -0.759 0.596  -0.308 C27  8XX 22 
8XX N03  N1  N 0 1 N N N -26.229 -8.615  75.983 2.664  -0.757 -0.152 N03  8XX 23 
8XX N17  N2  N 0 1 N N N -21.024 -7.052  76.593 -3.109 1.057  -0.562 N17  8XX 24 
8XX N24  N3  N 0 1 N N N -21.221 -5.043  78.493 -3.701 -1.524 0.308  N24  8XX 25 
8XX O01  O1  O 0 1 N N N -26.265 -8.931  78.268 1.947  1.343  -0.048 O01  8XX 26 
8XX O26  O2  O 0 1 N N N -18.939 -4.701  78.242 -5.810 -1.135 -0.281 O26  8XX 27 
8XX H101 H1  H 0 0 N N N -25.613 -4.683  73.743 5.888  2.397  0.435  H101 8XX 28 
8XX H131 H2  H 0 0 N N N -25.650 -6.337  79.148 0.767  -2.253 0.743  H131 8XX 29 
8XX H202 H3  H 0 0 N N N -21.874 -7.020  73.733 -2.634 2.705  2.456  H202 8XX 30 
8XX H201 H4  H 0 0 N N N -21.904 -8.813  73.632 -1.493 2.600  1.012  H201 8XX 31 
8XX H211 H5  H 0 0 N N N -18.983 -6.735  76.624 -3.933 0.008  -2.193 H211 8XX 32 
8XX H222 H6  H 0 0 N N N -18.635 -7.613  78.911 -5.701 1.673  -0.345 H222 8XX 33 
8XX H223 H7  H 0 0 N N N -20.399 -7.909  79.072 -5.105 2.179  -1.944 H223 8XX 34 
8XX H221 H8  H 0 0 N N N -19.441 -8.828  77.862 -6.242 0.817  -1.808 H221 8XX 35 
8XX H043 H9  H 0 0 N N N -27.626 -9.967  76.769 2.364  -2.658 0.682  H043 8XX 36 
8XX H041 H10 H 0 0 N N N -28.215 -8.959  75.405 1.335  -2.277 -0.720 H041 8XX 37 
8XX H042 H11 H 0 0 N N N -27.078 -10.314 75.094 3.058  -2.653 -0.957 H042 8XX 38 
8XX H061 H12 H 0 0 N N N -24.888 -9.574  73.755 4.771  -2.294 -0.587 H061 8XX 39 
8XX H071 H13 H 0 0 N N N -24.085 -8.206  71.858 7.123  -1.575 -0.510 H071 8XX 40 
8XX H093 H14 H 0 0 N N N -25.080 -5.426  70.725 8.396  1.222  -0.985 H093 8XX 41 
8XX H092 H15 H 0 0 N N N -24.039 -4.485  71.846 8.198  1.715  0.714  H092 8XX 42 
8XX H091 H16 H 0 0 N N N -23.396 -5.960  71.047 8.714  0.057  0.323  H091 8XX 43 
8XX H111 H17 H 0 0 N N N -26.401 -6.042  75.635 3.533  1.686  0.370  H111 8XX 44 
8XX H141 H18 H 0 0 N N N -23.677 -4.905  79.667 -1.574 -2.984 0.898  H141 8XX 45 
8XX H181 H19 H 0 0 N N N -21.063 -9.060  75.918 -4.368 1.359  1.185  H181 8XX 46 
8XX H191 H20 H 0 0 N N N -19.333 -8.886  74.164 -4.351 3.890  1.014  H191 8XX 47 
8XX H192 H21 H 0 0 N N N -19.303 -7.092  74.265 -3.210 3.785  -0.431 H192 8XX 48 
8XX H252 H22 H 0 0 N N N -22.489 -3.657  79.445 -4.297 -2.386 2.125  H252 8XX 49 
8XX H253 H23 H 0 0 N N N -20.827 -3.763  80.118 -4.949 -3.171 0.666  H253 8XX 50 
8XX H251 H24 H 0 0 N N N -21.108 -2.941  78.546 -3.242 -3.405 1.115  H251 8XX 51 
8XX H271 H25 H 0 0 N N N -23.320 -8.479  76.215 -0.528 1.594  -0.650 H271 8XX 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 
8XX C09 C08  SING N N 1  
8XX C08 C07  DOUB Y N 2  
8XX C08 C10  SING Y N 3  
8XX C07 C06  SING Y N 4  
8XX C10 C11  DOUB Y N 5  
8XX C06 C05  DOUB Y N 6  
8XX C20 C19  SING N N 7  
8XX C20 C18  SING N N 8  
8XX C19 C18  SING N N 9  
8XX C11 C05  SING Y N 10 
8XX C05 N03  SING N N 11 
8XX C18 N17  SING N N 12 
8XX C04 N03  SING N N 13 
8XX N03 C02  SING N N 14 
8XX N17 C16  SING N N 15 
8XX N17 C21  SING N N 16 
8XX C27 C16  DOUB Y N 17 
8XX C27 C12  SING Y N 18 
8XX C16 C15  SING Y N 19 
8XX C21 C23  SING N N 20 
8XX C21 C22  SING N N 21 
8XX C02 C12  SING N N 22 
8XX C02 O01  DOUB N N 23 
8XX C12 C13  DOUB Y N 24 
8XX C23 O26  DOUB N N 25 
8XX C23 N24  SING N N 26 
8XX C15 N24  SING N N 27 
8XX C15 C14  DOUB Y N 28 
8XX N24 C25  SING N N 29 
8XX C13 C14  SING Y N 30 
8XX C10 H101 SING N N 31 
8XX C13 H131 SING N N 32 
8XX C20 H202 SING N N 33 
8XX C20 H201 SING N N 34 
8XX C21 H211 SING N N 35 
8XX C22 H222 SING N N 36 
8XX C22 H223 SING N N 37 
8XX C22 H221 SING N N 38 
8XX C04 H043 SING N N 39 
8XX C04 H041 SING N N 40 
8XX C04 H042 SING N N 41 
8XX C06 H061 SING N N 42 
8XX C07 H071 SING N N 43 
8XX C09 H093 SING N N 44 
8XX C09 H092 SING N N 45 
8XX C09 H091 SING N N 46 
8XX C11 H111 SING N N 47 
8XX C14 H141 SING N N 48 
8XX C18 H181 SING N N 49 
8XX C19 H191 SING N N 50 
8XX C19 H192 SING N N 51 
8XX C25 H252 SING N N 52 
8XX C25 H253 SING N N 53 
8XX C25 H251 SING N N 54 
8XX C27 H271 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 
8XX InChI            InChI                1.03  "InChI=1S/C22H25N3O2/c1-14-5-8-17(9-6-14)23(3)22(27)16-7-12-19-20(13-16)25(18-10-11-18)15(2)21(26)24(19)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1" 
8XX InChIKey         InChI                1.03  BFUVXHIKTHZHOZ-OAHLLOKOSA-N                                                                                                                           
8XX SMILES_CANONICAL CACTVS               3.385 "C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4"                                                                                               
8XX SMILES           CACTVS               3.385 "C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4"                                                                                                
8XX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)N(C)C(=O)c2ccc3c(c2)N([C@@H](C(=O)N3C)C)C4CC4"                                                                                            
8XX SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)N(C)C(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C4CC4"                                                                                                 
# 
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 
8XX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-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 
8XX "Create component" 2017-11-06 RCSB 
8XX "Initial release"  2018-11-07 RCSB 
# 
