data_0SU
# 
_chem_comp.id                                    0SU 
_chem_comp.name                                  "1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-05-24 
_chem_comp.pdbx_modified_date                    2013-04-26 
_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                        316.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0SU 
_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        4F7J 
_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 
0SU O23 O23 O 0 1 N N N -5.216 -22.211 150.648 -2.209 -1.828 0.170  O23 0SU 1  
0SU C18 C18 C 0 1 N N N -4.098 -22.599 150.899 -2.284 -0.615 0.192  C18 0SU 2  
0SU N19 N19 N 0 1 N N N -3.446 -23.445 150.024 -3.489 -0.016 0.277  N19 0SU 3  
0SU C20 C20 C 0 1 N N N -3.965 -23.947 148.743 -4.707 -0.827 0.343  C20 0SU 4  
0SU C21 C21 C 0 1 N N N -2.934 -23.759 147.629 -5.927 0.093  0.434  C21 0SU 5  
0SU O22 O22 O 0 1 N N N -1.693 -23.238 148.114 -6.042 0.851  -0.772 O22 0SU 6  
0SU N17 N17 N 0 1 N N N -3.416 -22.268 152.062 -1.163 0.131  0.138  N17 0SU 7  
0SU C10 C10 C 0 1 Y N N -3.857 -21.378 153.086 0.084  -0.489 0.056  C10 0SU 8  
0SU C11 C11 C 0 1 Y N N -5.132 -20.900 153.339 0.315  -1.830 0.022  C11 0SU 9  
0SU C9  C9  C 0 1 Y N N -5.004 -20.028 154.394 1.697  -2.024 -0.062 C9  0SU 10 
0SU C12 C12 C 0 1 N N N -6.088 -19.205 155.083 2.397  -3.358 -0.123 C12 0SU 11 
0SU C15 C15 C 0 1 N N N -6.811 -18.330 154.048 1.791  -4.300 0.919  C15 0SU 12 
0SU C14 C14 C 0 1 N N N -7.115 -20.117 155.756 2.222  -3.961 -1.518 C14 0SU 13 
0SU C13 C13 C 0 1 N N N -5.426 -18.298 156.127 3.887  -3.166 0.167  C13 0SU 14 
0SU N8  N8  N 0 1 Y N N -3.708 -20.008 154.735 2.281  -0.853 -0.078 N8  0SU 15 
0SU N7  N7  N 0 1 Y N N -3.054 -20.791 153.996 1.291  0.135  -0.012 N7  0SU 16 
0SU C4  C4  C 0 1 Y N N -1.593 -20.911 154.184 1.505  1.520  -0.010 C4  0SU 17 
0SU C2  C2  C 0 1 Y N N -1.088 -21.048 155.476 2.625  2.051  0.618  C2  0SU 18 
0SU C6  C6  C 0 1 Y N N -0.701 -20.816 153.107 0.602  2.365  -0.642 C6  0SU 19 
0SU C5  C5  C 0 1 Y N N 0.667  -20.890 153.317 0.817  3.729  -0.640 C5  0SU 20 
0SU C3  C3  C 0 1 Y N N 1.163  -21.046 154.613 1.929  4.255  -0.009 C3  0SU 21 
0SU C16 C16 C 0 1 N N N 2.654  -21.138 154.863 2.160  5.744  -0.008 C16 0SU 22 
0SU C1  C1  C 0 1 Y N N 0.279  -21.119 155.688 2.833  3.416  0.617  C1  0SU 23 
0SU H1  H1  H 0 1 N N N -2.530 -23.746 150.288 -3.549 0.952  0.295  H1  0SU 24 
0SU H2  H2  H 0 1 N N N -4.881 -23.396 148.484 -4.782 -1.443 -0.553 H2  0SU 25 
0SU H3  H3  H 0 1 N N N -4.197 -25.018 148.843 -4.669 -1.468 1.223  H3  0SU 26 
0SU H4  H4  H 0 1 N N N -3.343 -23.061 146.884 -6.825 -0.509 0.572  H4  0SU 27 
0SU H5  H5  H 0 1 N N N -2.746 -24.733 147.154 -5.810 0.770  1.280  H5  0SU 28 
0SU H6  H6  H 0 1 N N N -1.086 -23.138 147.390 -6.796 1.457  -0.785 H6  0SU 29 
0SU H7  H7  H 0 1 N N N -2.523 -22.698 152.196 -1.223 1.099  0.155  H7  0SU 30 
0SU H8  H8  H 0 1 N N N -6.040 -21.159 152.815 -0.435 -2.606 0.054  H8  0SU 31 
0SU H9  H9  H 0 1 N N N -7.592 -17.738 154.549 0.730  -4.437 0.712  H9  0SU 32 
0SU H10 H10 H 0 1 N N N -6.087 -17.653 153.571 2.297  -5.264 0.875  H10 0SU 33 
0SU H11 H11 H 0 1 N N N -7.272 -18.972 153.283 1.916  -3.870 1.913  H11 0SU 34 
0SU H12 H12 H 0 1 N N N -6.611 -20.751 156.501 2.654  -3.290 -2.261 H12 0SU 35 
0SU H13 H13 H 0 1 N N N -7.880 -19.503 156.254 2.728  -4.926 -1.563 H13 0SU 36 
0SU H14 H14 H 0 1 N N N -7.593 -20.753 154.997 1.161  -4.098 -1.725 H14 0SU 37 
0SU H15 H15 H 0 1 N N N -4.905 -18.916 156.873 4.011  -2.736 1.161  H15 0SU 38 
0SU H16 H16 H 0 1 N N N -4.702 -17.635 155.630 4.393  -4.130 0.122  H16 0SU 39 
0SU H17 H17 H 0 1 N N N -6.196 -17.691 156.626 4.318  -2.495 -0.576 H17 0SU 40 
0SU H18 H18 H 0 1 N N N -1.766 -21.099 156.315 3.331  1.396  1.107  H18 0SU 41 
0SU H19 H19 H 0 1 N N N -1.083 -20.684 152.105 -0.267 1.955  -1.135 H19 0SU 42 
0SU H20 H20 H 0 1 N N N 1.347  -20.827 152.481 0.114  4.387  -1.131 H20 0SU 43 
0SU H21 H21 H 0 1 N N N 3.061  -20.130 155.031 1.681  6.185  0.867  H21 0SU 44 
0SU H22 H22 H 0 1 N N N 2.839  -21.760 155.751 3.231  5.946  0.024  H22 0SU 45 
0SU H23 H23 H 0 1 N N N 3.145  -21.591 153.989 1.735  6.178  -0.912 H23 0SU 46 
0SU H24 H24 H 0 1 N N N 0.662  -21.232 156.692 3.704  3.829  1.105  H24 0SU 47 
# 
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 
0SU C21 O22 SING N N 1  
0SU C21 C20 SING N N 2  
0SU C20 N19 SING N N 3  
0SU N19 C18 SING N N 4  
0SU O23 C18 DOUB N N 5  
0SU C18 N17 SING N N 6  
0SU N17 C10 SING N N 7  
0SU C10 C11 DOUB Y N 8  
0SU C10 N7  SING Y N 9  
0SU C6  C5  DOUB Y N 10 
0SU C6  C4  SING Y N 11 
0SU C5  C3  SING Y N 12 
0SU C11 C9  SING Y N 13 
0SU N7  C4  SING N N 14 
0SU N7  N8  SING Y N 15 
0SU C15 C12 SING N N 16 
0SU C4  C2  DOUB Y N 17 
0SU C9  N8  DOUB Y N 18 
0SU C9  C12 SING N N 19 
0SU C3  C16 SING N N 20 
0SU C3  C1  DOUB Y N 21 
0SU C12 C14 SING N N 22 
0SU C12 C13 SING N N 23 
0SU C2  C1  SING Y N 24 
0SU N19 H1  SING N N 25 
0SU C20 H2  SING N N 26 
0SU C20 H3  SING N N 27 
0SU C21 H4  SING N N 28 
0SU C21 H5  SING N N 29 
0SU O22 H6  SING N N 30 
0SU N17 H7  SING N N 31 
0SU C11 H8  SING N N 32 
0SU C15 H9  SING N N 33 
0SU C15 H10 SING N N 34 
0SU C15 H11 SING N N 35 
0SU C14 H12 SING N N 36 
0SU C14 H13 SING N N 37 
0SU C14 H14 SING N N 38 
0SU C13 H15 SING N N 39 
0SU C13 H16 SING N N 40 
0SU C13 H17 SING N N 41 
0SU C2  H18 SING N N 42 
0SU C6  H19 SING N N 43 
0SU C5  H20 SING N N 44 
0SU C16 H21 SING N N 45 
0SU C16 H22 SING N N 46 
0SU C16 H23 SING N N 47 
0SU C1  H24 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 
0SU SMILES           ACDLabs              12.01 "O=C(NCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C"                                                                                        
0SU InChI            InChI                1.03  "InChI=1S/C17H24N4O2/c1-12-5-7-13(8-6-12)21-15(19-16(23)18-9-10-22)11-14(20-21)17(2,3)4/h5-8,11,22H,9-10H2,1-4H3,(H2,18,19,23)" 
0SU InChIKey         InChI                1.03  QTPQATQIABNKIE-UHFFFAOYSA-N                                                                                                     
0SU SMILES_CANONICAL CACTVS               3.370 "Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C"                                                                                        
0SU SMILES           CACTVS               3.370 "Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C"                                                                                        
0SU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCO"                                                                                      
0SU SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCO"                                                                                      
# 
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 
0SU "SYSTEMATIC NAME" ACDLabs              12.01 "1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea" 
0SU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(2-hydroxyethyl)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 
0SU "Create component" 2012-05-24 RCSB 
0SU "Initial release"  2013-05-01 RCSB 
# 
