data_Z0O
# 
_chem_comp.id                                    Z0O 
_chem_comp.name                                  "1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-05 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        244.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Z0O 
_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        4BDD 
_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 
Z0O O    O    O 0 1 N N N -40.017 31.701 3.265 1.773  -0.879 -0.299 O    Z0O 1  
Z0O C    C    C 0 1 N N N -40.300 30.804 4.061 1.899  0.219  0.209  C    Z0O 2  
Z0O N3   N3   N 0 1 N N N -41.022 29.692 3.758 3.122  0.775  0.316  N3   Z0O 3  
Z0O C9   C9   C 0 1 N N N -41.604 29.325 2.443 4.299  0.057  -0.180 C9   Z0O 4  
Z0O C12  C12  C 0 1 N N N -42.385 28.038 2.664 4.142  -0.206 -1.679 C12  Z0O 5  
Z0O C11  C11  C 0 1 N N N -42.547 30.412 1.943 5.551  0.903  0.061  C11  Z0O 6  
Z0O C10  C10  C 0 1 N N N -40.505 29.083 1.419 4.433  -1.275 0.560  C10  Z0O 7  
Z0O N    N    N 0 1 N N N -39.927 30.800 5.386 0.816  0.881  0.660  N    Z0O 8  
Z0O C1   C1   C 0 1 Y N N -39.140 31.739 6.104 -0.462 0.351  0.459  C1   Z0O 9  
Z0O C8   C8   C 0 1 Y N N -38.939 31.476 7.462 -0.651 -1.036 0.504  C8   Z0O 10 
Z0O C7   C7   C 0 1 Y N N -38.232 32.343 8.247 -1.882 -1.579 0.312  C7   Z0O 11 
Z0O C6   C6   C 0 1 Y N N -37.678 33.520 7.696 -2.987 -0.744 0.064  C6   Z0O 12 
Z0O C3   C3   C 0 1 Y N N -37.856 33.783 6.321 -2.804 0.662  0.018  C3   Z0O 13 
Z0O C2   C2   C 0 1 Y N N -38.600 32.879 5.527 -1.522 1.198  0.225  C2   Z0O 14 
Z0O N2   N2   N 0 1 Y N N -36.945 34.371 8.487 -4.207 -1.256 -0.128 N2   Z0O 15 
Z0O C5   C5   C 0 1 Y N N -36.414 35.422 7.883 -5.222 -0.454 -0.357 C5   Z0O 16 
Z0O C4   C4   C 0 1 Y N N -36.574 35.668 6.522 -5.042 0.929  -0.404 C4   Z0O 17 
Z0O N1   N1   N 0 1 Y N N -37.286 34.881 5.730 -3.853 1.458  -0.218 N1   Z0O 18 
Z0O H3   H3   H 0 1 N N N -41.179 29.048 4.507 3.223  1.651  0.721  H3   Z0O 19 
Z0O H    H    H 0 1 N N N -40.258 30.023 5.921 0.922  1.726  1.124  H    Z0O 20 
Z0O H121 H121 H 0 0 N N N -42.841 27.718 1.716 4.047  0.744  -2.206 H121 Z0O 21 
Z0O H122 H122 H 0 0 N N N -41.704 27.254 3.027 5.018  -0.740 -2.048 H122 Z0O 22 
Z0O H123 H123 H 0 0 N N N -43.174 28.212 3.410 3.250  -0.808 -1.851 H123 Z0O 23 
Z0O H111 H111 H 0 0 N N N -42.964 30.117 0.969 5.663  1.090  1.129  H111 Z0O 24 
Z0O H112 H112 H 0 0 N N N -43.365 30.549 2.666 6.427  0.369  -0.307 H112 Z0O 25 
Z0O H113 H113 H 0 0 N N N -41.993 31.356 1.833 5.456  1.852  -0.466 H113 Z0O 26 
Z0O H101 H101 H 0 0 N N N -40.956 28.813 0.453 3.541  -1.878 0.388  H101 Z0O 27 
Z0O H102 H102 H 0 0 N N N -39.906 29.998 1.301 5.309  -1.809 0.191  H102 Z0O 28 
Z0O H103 H103 H 0 0 N N N -39.857 28.263 1.763 4.545  -1.088 1.628  H103 Z0O 29 
Z0O H8   H8   H 0 1 N N N -39.348 30.576 7.897 0.192  -1.683 0.693  H8   Z0O 30 
Z0O H2   H2   H 0 1 N N N -38.747 33.076 4.475 -1.368 2.266  0.197  H2   Z0O 31 
Z0O H7   H7   H 0 1 N N N -38.096 32.127 9.296 -2.012 -2.650 0.349  H7   Z0O 32 
Z0O H5   H5   H 0 1 N N N -35.833 36.118 8.470 -6.206 -0.870 -0.512 H5   Z0O 33 
Z0O H4   H4   H 0 1 N N N -36.097 36.537 6.094 -5.889 1.572  -0.594 H4   Z0O 34 
# 
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 
Z0O O   C    DOUB N N 1  
Z0O C   N3   SING N N 2  
Z0O C   N    SING N N 3  
Z0O N3  C9   SING N N 4  
Z0O C9  C12  SING N N 5  
Z0O C9  C11  SING N N 6  
Z0O C9  C10  SING N N 7  
Z0O N   C1   SING N N 8  
Z0O C1  C8   SING Y N 9  
Z0O C1  C2   DOUB Y N 10 
Z0O C8  C7   DOUB Y N 11 
Z0O C7  C6   SING Y N 12 
Z0O C6  C3   SING Y N 13 
Z0O C6  N2   DOUB Y N 14 
Z0O C3  C2   SING Y N 15 
Z0O C3  N1   DOUB Y N 16 
Z0O N2  C5   SING Y N 17 
Z0O C5  C4   DOUB Y N 18 
Z0O C4  N1   SING Y N 19 
Z0O N3  H3   SING N N 20 
Z0O N   H    SING N N 21 
Z0O C12 H121 SING N N 22 
Z0O C12 H122 SING N N 23 
Z0O C12 H123 SING N N 24 
Z0O C11 H111 SING N N 25 
Z0O C11 H112 SING N N 26 
Z0O C11 H113 SING N N 27 
Z0O C10 H101 SING N N 28 
Z0O C10 H102 SING N N 29 
Z0O C10 H103 SING N N 30 
Z0O C8  H8   SING N N 31 
Z0O C2  H2   SING N N 32 
Z0O C7  H7   SING N N 33 
Z0O C5  H5   SING N N 34 
Z0O C4  H4   SING N N 35 
# 
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 
Z0O SMILES           ACDLabs              12.01 "O=C(NC(C)(C)C)Nc1cc2nccnc2cc1"                                                                   
Z0O InChI            InChI                1.03  "InChI=1S/C13H16N4O/c1-13(2,3)17-12(18)16-9-4-5-10-11(8-9)15-7-6-14-10/h4-8H,1-3H3,(H2,16,17,18)" 
Z0O InChIKey         InChI                1.03  LTTKIGSXIAQOSY-UHFFFAOYSA-N                                                                       
Z0O SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)NC(=O)Nc1ccc2nccnc2c1"                                                                   
Z0O SMILES           CACTVS               3.385 "CC(C)(C)NC(=O)Nc1ccc2nccnc2c1"                                                                   
Z0O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)NC(=O)Nc1ccc2c(c1)nccn2"                                                                 
Z0O SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)(C)NC(=O)Nc1ccc2c(c1)nccn2"                                                                 
# 
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 
Z0O "SYSTEMATIC NAME" ACDLabs              12.01 1-tert-butyl-3-quinoxalin-6-ylurea  
Z0O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1-tert-butyl-3-quinoxalin-6-yl-urea 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Z0O "Create component"  2012-10-05 EBI  
Z0O "Initial release"   2013-06-26 RCSB 
Z0O "Modify descriptor" 2014-09-05 RCSB 
# 
