data_L10
# 
_chem_comp.id                                    L10 
_chem_comp.name                                  "N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 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                     2004-09-16 
_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                        368.860 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L10 
_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        ? 
_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 
L10 CL16 CL16 CL 0 0 N N N 4.913  9.754  30.976 7.372  0.369  -0.185 CL16 L10 1  
L10 C15  C15  C  0 1 Y N N 5.624  10.873 32.149 5.718  -0.151 -0.101 C15  L10 2  
L10 C14  C14  C  0 1 Y N N 6.991  11.120 32.141 4.733  0.571  -0.752 C14  L10 3  
L10 C13  C13  C  0 1 Y N N 7.503  12.020 33.056 3.416  0.160  -0.687 C13  L10 4  
L10 C17  C17  C  0 1 Y N N 4.764  11.495 33.040 5.387  -1.287 0.616  C17  L10 5  
L10 C18  C18  C  0 1 Y N N 5.285  12.391 33.948 4.071  -1.699 0.690  C18  L10 6  
L10 C12  C12  C  0 1 Y N N 6.652  12.652 33.969 3.081  -0.980 0.033  C12  L10 7  
L10 N11  N11  N  0 1 N N N 7.221  13.577 34.848 1.748  -1.399 0.101  N11  L10 8  
L10 C9   C9   C  0 1 N N N 6.904  13.902 36.099 0.755  -0.488 0.103  C9   L10 9  
L10 O10  O10  O  0 1 N N N 6.004  13.363 36.726 1.018  0.701  0.150  O10  L10 10 
L10 N8   N8   N  0 1 N N N 7.675  14.875 36.600 -0.521 -0.889 0.053  N8   L10 11 
L10 C7   C7   C  0 1 Y N N 7.620  15.395 37.869 -1.501 0.010  0.055  C7   L10 12 
L10 C6   C6   C  0 1 Y N N 7.405  14.653 39.006 -1.351 1.413  0.106  C6   L10 13 
L10 N19  N19  N  0 1 Y N N 7.843  16.669 38.186 -2.850 -0.254 0.007  N19  L10 14 
L10 N20  N20  N  0 1 Y N N 7.749  16.867 39.557 -3.516 0.979  0.036  N20  L10 15 
L10 C5   C5   C  0 1 Y N N 7.468  15.620 39.995 -2.580 1.971  0.090  C5   L10 16 
L10 C2   C2   C  0 1 N N N 7.294  15.280 41.457 -2.871 3.449  0.131  C2   L10 17 
L10 C4   C4   C  0 1 N N N 6.153  14.292 41.681 -1.555 4.226  0.194  C4   L10 18 
L10 C3   C3   C  0 1 N N N 8.618  14.650 41.874 -3.712 3.768  1.368  C3   L10 19 
L10 C1   C1   C  0 1 N N N 7.024  16.555 42.247 -3.642 3.852  -1.128 C1   L10 20 
L10 C21  C21  C  0 1 Y N N 8.093  17.665 37.308 -3.446 -1.517 -0.053 C21  L10 21 
L10 C26  C26  C  0 1 Y N N 9.015  18.505 37.480 -2.933 -2.565 0.700  C26  L10 22 
L10 C25  C25  C  0 1 Y N N 9.688  19.513 37.134 -3.524 -3.812 0.638  C25  L10 23 
L10 C24  C24  C  0 1 Y N N 9.148  19.944 35.927 -4.626 -4.017 -0.171 C24  L10 24 
L10 C23  C23  C  0 1 Y N N 8.052  19.212 35.403 -5.140 -2.975 -0.922 C23  L10 25 
L10 C22  C22  C  0 1 Y N N 7.521  18.083 36.087 -4.557 -1.724 -0.860 C22  L10 26 
L10 H14  H14  H  0 1 N N N 7.639  10.620 31.436 4.995  1.457  -1.312 H14  L10 27 
L10 H13  H13  H  0 1 N N N 8.561  12.236 33.066 2.648  0.724  -1.195 H13  L10 28 
L10 H17  H17  H  0 1 N N N 3.705  11.282 33.023 6.157  -1.849 1.123  H17  L10 29 
L10 H18  H18  H  0 1 N N N 4.631  12.892 34.646 3.813  -2.586 1.250  H18  L10 30 
L10 H11  H11  H  0 1 N N N 7.999  14.081 34.473 1.538  -2.345 0.147  H11  L10 31 
L10 H6   H6   H  0 1 N N N 7.232  13.591 39.103 -0.414 1.948  0.150  H6   L10 32 
L10 H20  H20  H  0 1 N N N 8.600  17.221 39.946 -4.477 1.106  0.014  H20  L10 33 
L10 H4C1 1H4C H  0 0 N N N 6.350  13.370 41.114 -1.006 3.939  1.090  H4C1 L10 34 
L10 H4C2 2H4C H  0 0 N N N 5.208  14.739 41.338 -0.956 3.999  -0.688 H4C2 L10 35 
L10 H4C3 3H4C H  0 0 N N N 6.078  14.054 42.752 -1.766 5.295  0.224  H4C3 L10 36 
L10 H3C1 1H3C H  0 0 N N N 8.426  13.681 42.357 -3.923 4.837  1.398  H3C1 L10 37 
L10 H3C2 2H3C H  0 0 N N N 9.135  15.316 42.580 -4.650 3.214  1.323  H3C2 L10 38 
L10 H3C3 3H3C H  0 0 N N N 9.248  14.498 40.985 -3.163 3.481  2.265  H3C3 L10 39 
L10 H1C1 1H1C H  0 0 N N N 6.075  16.999 41.912 -3.043 3.624  -2.009 H1C1 L10 40 
L10 H1C2 2H1C H  0 0 N N N 7.843  17.270 42.080 -4.579 3.298  -1.173 H1C2 L10 41 
L10 H1C3 3H1C H  0 0 N N N 6.959  16.316 43.319 -3.853 4.921  -1.098 H1C3 L10 42 
L10 H26  H26  H  0 1 N N N 9.466  18.204 38.414 -2.071 -2.406 1.332  H26  L10 43 
L10 H25  H25  H  0 1 N N N 10.517 19.953 37.668 -3.125 -4.628 1.222  H25  L10 44 
L10 H24  H24  H  0 1 N N N 9.548  20.803 35.409 -5.087 -4.992 -0.218 H24  L10 45 
L10 H23  H23  H  0 1 N N N 7.611  19.518 34.466 -6.001 -3.138 -1.553 H23  L10 46 
L10 H22  H22  H  0 1 N N N 6.681  17.546 35.672 -4.959 -0.911 -1.447 H22  L10 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 
L10 CL16 C15  SING N N 1  
L10 C15  C14  DOUB Y N 2  
L10 C15  C17  SING Y N 3  
L10 C14  C13  SING Y N 4  
L10 C14  H14  SING N N 5  
L10 C13  C12  DOUB Y N 6  
L10 C13  H13  SING N N 7  
L10 C17  C18  DOUB Y N 8  
L10 C17  H17  SING N N 9  
L10 C18  C12  SING Y N 10 
L10 C18  H18  SING N N 11 
L10 C12  N11  SING N N 12 
L10 N11  C9   SING N N 13 
L10 N11  H11  SING N N 14 
L10 C9   O10  DOUB N N 15 
L10 C9   N8   SING N N 16 
L10 N8   C7   DOUB N N 17 
L10 C7   C6   SING Y N 18 
L10 C7   N19  SING Y N 19 
L10 C6   C5   DOUB Y N 20 
L10 C6   H6   SING N N 21 
L10 N19  N20  SING Y N 22 
L10 N19  C21  SING N N 23 
L10 N20  C5   SING Y N 24 
L10 N20  H20  SING N N 25 
L10 C5   C2   SING N N 26 
L10 C2   C4   SING N N 27 
L10 C2   C3   SING N N 28 
L10 C2   C1   SING N N 29 
L10 C4   H4C1 SING N N 30 
L10 C4   H4C2 SING N N 31 
L10 C4   H4C3 SING N N 32 
L10 C3   H3C1 SING N N 33 
L10 C3   H3C2 SING N N 34 
L10 C3   H3C3 SING N N 35 
L10 C1   H1C1 SING N N 36 
L10 C1   H1C2 SING N N 37 
L10 C1   H1C3 SING N N 38 
L10 C21  C26  DOUB Y N 39 
L10 C21  C22  SING Y N 40 
L10 C26  C25  SING Y N 41 
L10 C26  H26  SING N N 42 
L10 C25  C24  DOUB Y N 43 
L10 C25  H25  SING N N 44 
L10 C24  C23  SING Y N 45 
L10 C24  H24  SING N N 46 
L10 C23  C22  DOUB Y N 47 
L10 C23  H23  SING N N 48 
L10 C22  H22  SING N N 49 
# 
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 
L10 SMILES           ACDLabs              10.04 Clc1ccc(cc1)NC(=O)/N=C3\C=C(NN3c2ccccc2)C(C)(C)C                                                                                            
L10 InChI            InChI                1.02b InChI=1/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13,24H,1-3H3,(H,22,26)/b23-18+/f/h22H 
L10 InChIKey         InChI                1.02b PEGHHVFLTANTIZ-XHZYHRHSDK                                                                                                                   
L10 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)c3ccccc3                                                                                            
L10 SMILES           CACTVS               3.341 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)c3ccccc3                                                                                            
L10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Cl)N(N1)c3ccccc3                                                                                            
L10 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Cl)N(N1)c3ccccc3                                                                                            
# 
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 
L10 "SYSTEMATIC NAME" ACDLabs              10.04 1-[(3E)-5-tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-3-(4-chlorophenyl)urea 
L10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(5-tert-butyl-2-phenyl-1H-pyrazol-3-ylidene)-3-(4-chlorophenyl)urea                  
# 
