data_BMU
# 
_chem_comp.id                                    BMU 
_chem_comp.name                                  1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-02-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        306.791 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BMU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1KV1 
_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 
BMU C1   C1   C  0 1 N N N 33.335 33.731 14.743 1.090  0.034  -0.211 C1   BMU 1  
BMU O1   O1   O  0 1 N N N 32.601 34.546 15.333 -0.120 0.133  -0.167 O1   BMU 2  
BMU N2   N2   N  0 1 N N N 34.571 33.506 15.183 1.723  0.023  -1.401 N2   BMU 3  
BMU C3   C3   C  0 1 Y N N 35.148 34.129 16.209 0.980  0.006  -2.588 C3   BMU 4  
BMU C4   C4   C  0 1 Y N N 36.448 34.479 16.074 1.462  0.653  -3.719 C4   BMU 5  
BMU C5   C5   C  0 1 Y N N 37.114 35.104 17.108 0.728  0.635  -4.888 C5   BMU 6  
BMU C6   C6   C  0 1 Y N N 36.476 35.363 18.245 -0.486 -0.027 -4.935 C6   BMU 7  
BMU CL6  CL6  CL 0 0 N N N 37.357 36.133 19.534 -1.406 -0.047 -6.406 CL6  BMU 8  
BMU C7   C7   C  0 1 Y N N 35.170 35.023 18.404 -0.967 -0.673 -3.810 C7   BMU 9  
BMU C8   C8   C  0 1 Y N N 34.490 34.392 17.361 -0.234 -0.662 -2.639 C8   BMU 10 
BMU N9   N9   N  0 1 N N N 32.913 33.039 13.681 1.800  -0.065 0.929  N9   BMU 11 
BMU C10  C10  C  0 1 Y N N 31.714 33.164 13.111 1.145  -0.053 2.161  C10  BMU 12 
BMU C14  C14  C  0 1 Y N N 31.035 34.317 12.860 -0.197 0.051  2.357  C14  BMU 13 
BMU C13  C13  C  0 1 Y N N 29.877 33.953 12.198 -0.431 0.024  3.734  C13  BMU 14 
BMU N12  N12  N  0 1 Y N N 29.845 32.630 12.043 0.718  -0.098 4.345  N12  BMU 15 
BMU N11  N11  N  0 1 Y N N 31.016 32.148 12.635 1.729  -0.153 3.377  N11  BMU 16 
BMU C15  C15  C  0 1 N N N 31.402 30.733 12.723 3.165  -0.287 3.636  C15  BMU 17 
BMU C17  C17  C  0 1 N N N 28.336 35.629 12.967 -1.602 0.049  5.920  C17  BMU 18 
BMU C18  C18  C  0 1 N N N 27.711 33.985 11.174 -2.443 1.444  4.026  C18  BMU 19 
BMU C19  C19  C  0 1 N N N 29.405 35.760 10.690 -2.660 -1.043 3.938  C19  BMU 20 
BMU C16  C16  C  0 1 N N N 28.878 34.807 11.778 -1.779 0.118  4.402  C16  BMU 21 
BMU H2   H2   H  0 1 N N N 35.191 33.625 14.382 2.692  0.026  -1.435 H2   BMU 22 
BMU H4   H4   H  0 1 N N N 36.963 34.255 15.124 2.409  1.171  -3.683 H4   BMU 23 
BMU H5   H5   H  0 1 N N N 38.172 35.401 17.024 1.101  1.139  -5.768 H5   BMU 24 
BMU H7   H7   H  0 1 N N N 34.671 35.254 19.360 -1.915 -1.189 -3.848 H7   BMU 25 
BMU H8   H8   H  0 1 N N N 33.429 34.100 17.447 -0.611 -1.167 -1.761 H8   BMU 26 
BMU H9   H9   H  0 1 N N N 33.557 32.361 13.273 2.766  -0.144 0.894  H9   BMU 27 
BMU H14  H14  H  0 1 N N N 31.356 35.335 13.135 -0.947 0.145  1.586  H14  BMU 28 
BMU H151 1H15 H  0 0 N N N 30.813 29.875 12.321 3.431  -1.344 3.664  H151 BMU 29 
BMU H152 2H15 H  0 0 N N N 32.422 30.653 12.279 3.725  0.207  2.843  H152 BMU 30 
BMU H153 3H15 H  0 0 N N N 31.580 30.518 13.802 3.406  0.173  4.593  H153 BMU 31 
BMU H171 1H17 H  0 0 N N N 27.528 36.319 12.627 -2.577 0.117  6.403  H171 BMU 32 
BMU H172 2H17 H  0 0 N N N 27.997 34.974 13.804 -1.129 -0.895 6.188  H172 BMU 33 
BMU H173 3H17 H  0 0 N N N 29.149 36.173 13.500 -0.974 0.876  6.251  H173 BMU 34 
BMU H181 1H18 H  0 0 N N N 26.903 34.675 10.834 -1.815 2.271  4.356  H181 BMU 35 
BMU H182 2H18 H  0 0 N N N 28.053 33.305 10.359 -2.569 1.493  2.944  H182 BMU 36 
BMU H183 3H18 H  0 0 N N N 27.332 33.210 11.880 -3.418 1.512  4.508  H183 BMU 37 
BMU H191 1H19 H  0 0 N N N 28.597 36.450 10.350 -2.187 -1.987 4.206  H191 BMU 38 
BMU H192 2H19 H  0 0 N N N 30.310 36.315 11.028 -3.635 -0.974 4.421  H192 BMU 39 
BMU H193 3H19 H  0 0 N N N 29.860 35.204 9.837  -2.786 -0.994 2.856  H193 BMU 40 
# 
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 
BMU C1  O1   DOUB N N 1  
BMU C1  N2   SING N N 2  
BMU C1  N9   SING N N 3  
BMU N2  C3   SING N N 4  
BMU N2  H2   SING N N 5  
BMU C3  C4   DOUB Y N 6  
BMU C3  C8   SING Y N 7  
BMU C4  C5   SING Y N 8  
BMU C4  H4   SING N N 9  
BMU C5  C6   DOUB Y N 10 
BMU C5  H5   SING N N 11 
BMU C6  CL6  SING N N 12 
BMU C6  C7   SING Y N 13 
BMU C7  C8   DOUB Y N 14 
BMU C7  H7   SING N N 15 
BMU C8  H8   SING N N 16 
BMU N9  C10  SING N N 17 
BMU N9  H9   SING N N 18 
BMU C10 C14  DOUB Y N 19 
BMU C10 N11  SING Y N 20 
BMU C14 C13  SING Y N 21 
BMU C14 H14  SING N N 22 
BMU C13 N12  DOUB Y N 23 
BMU C13 C16  SING N N 24 
BMU N12 N11  SING Y N 25 
BMU N11 C15  SING N N 26 
BMU C15 H151 SING N N 27 
BMU C15 H152 SING N N 28 
BMU C15 H153 SING N N 29 
BMU C17 C16  SING N N 30 
BMU C17 H171 SING N N 31 
BMU C17 H172 SING N N 32 
BMU C17 H173 SING N N 33 
BMU C18 C16  SING N N 34 
BMU C18 H181 SING N N 35 
BMU C18 H182 SING N N 36 
BMU C18 H183 SING N N 37 
BMU C19 C16  SING N N 38 
BMU C19 H191 SING N N 39 
BMU C19 H192 SING N N 40 
BMU C19 H193 SING N N 41 
# 
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 
BMU SMILES           ACDLabs              10.04 O=C(Nc1cc(nn1C)C(C)(C)C)Nc2ccc(Cl)cc2                                                                                
BMU InChI            InChI                1.02b InChI=1/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)/f/h17-18H 
BMU InChIKey         InChI                1.02b FWIJKWMXNHRSRO-JLGFQASFCU                                                                                            
BMU SMILES_CANONICAL CACTVS               3.341 Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C                                                                                
BMU SMILES           CACTVS               3.341 Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C                                                                                
BMU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Cl                                                                              
BMU SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Cl                                                                              
# 
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 
BMU "SYSTEMATIC NAME" ACDLabs              10.04 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea 
BMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(5-tert-butyl-2-methyl-pyrazol-3-yl)-1-(4-chlorophenyl)urea    
# 
