data_B96
# 
_chem_comp.id                                    B96 
_chem_comp.name                                  1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H37 N5 O3" 
_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                        527.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B96 
_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        1KV2 
_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 
B96 C1   C1   C 0 1 N N N 32.850 33.999 15.352 0.235  0.294  1.448   C1   B96 1  
B96 O1   O1   O 0 1 N N N 31.963 34.537 16.031 -0.894 0.562  1.085   O1   B96 2  
B96 N2   N2   N 0 1 N N N 34.077 33.892 15.840 1.244  0.277  0.554   N2   B96 3  
B96 C3   C3   C 0 1 Y N N 34.403 34.449 16.993 0.973  0.441  -0.808  C3   B96 4  
B96 C4   C4   C 0 1 Y N N 35.497 35.257 16.994 1.967  0.943  -1.674  C4   B96 5  
B96 C5   C5   C 0 1 Y N N 35.901 35.880 18.143 1.675  1.095  -3.052  C5   B96 6  
B96 C6   C6   C 0 1 Y N N 35.181 35.697 19.281 0.395  0.753  -3.531  C6   B96 7  
B96 C31  C31  C 0 1 Y N N 36.222 35.444 15.820 3.245  1.279  -1.199  C31  B96 8  
B96 C32  C32  C 0 1 Y N N 37.371 36.271 15.806 4.182  1.754  -2.064  C32  B96 9  
B96 C33  C33  C 0 1 Y N N 37.783 36.897 16.951 3.894  1.909  -3.419  C33  B96 10 
B96 C34  C34  C 0 1 Y N N 37.055 36.714 18.117 2.667  1.589  -3.915  C34  B96 11 
B96 C7   C7   C 0 1 Y N N 34.070 34.873 19.277 -0.548 0.275  -2.667  C7   B96 12 
B96 C8   C8   C 0 1 Y N N 33.680 34.245 18.087 -0.266 0.118  -1.313  C8   B96 13 
B96 N9   N9   N 0 1 N N N 32.603 33.468 14.156 0.478  0.014  2.744   N9   B96 14 
B96 C10  C10  C 0 1 Y N N 31.449 33.497 13.486 -0.565 0.032  3.669   C10  B96 15 
B96 C14  C14  C 0 1 Y N N 30.623 34.543 13.372 -1.870 0.314  3.405   C14  B96 16 
B96 C13  C13  C 0 1 Y N N 29.648 34.184 12.514 -2.580 0.221  4.605   C13  B96 17 
B96 N12  N12  N 0 1 Y N N 29.843 32.943 12.096 -1.745 -0.107 5.557   N12  B96 18 
B96 N11  N11  N 0 1 Y N N 31.002 32.522 12.731 -0.467 -0.237 4.999   N11  B96 19 
B96 C15  C15  C 0 1 Y N N 31.589 31.335 12.555 0.704  -0.579 5.688   C15  B96 20 
B96 C17  C17  C 0 1 N N N 27.903 35.654 13.318 -4.443 0.260  6.242   C17  B96 21 
B96 C18  C18  C 0 1 N N N 27.570 34.241 11.375 -4.396 1.891  4.350   C18  B96 22 
B96 C19  C19  C 0 1 N N N 29.090 36.109 11.219 -4.838 -0.526 3.903   C19  B96 23 
B96 C16  C16  C 0 1 N N N 28.657 34.969 12.147 -4.059 0.461  4.774   C16  B96 24 
B96 C20  C20  C 0 1 Y N N 31.751 30.902 11.307 0.944  -0.059 6.953   C20  B96 25 
B96 C21  C21  C 0 1 Y N N 32.386 29.713 11.046 2.099  -0.399 7.630   C21  B96 26 
B96 C22  C22  C 0 1 Y N N 32.855 28.962 12.080 3.016  -1.255 7.049   C22  B96 27 
B96 C23  C23  C 0 1 Y N N 32.689 29.399 13.387 2.783  -1.770 5.787   C23  B96 28 
B96 C24  C24  C 0 1 Y N N 32.042 30.608 13.617 1.627  -1.439 5.107   C24  B96 29 
B96 C25  C25  C 0 1 N N N 33.555 27.691 11.799 4.275  -1.623 7.790   C25  B96 30 
B96 O41  O41  O 0 1 N N N 35.561 36.318 20.355 0.100  0.900  -4.849  O41  B96 31 
B96 C42  C42  C 0 1 N N N 34.870 35.970 21.544 -1.254 0.476  -5.019  C42  B96 32 
B96 C43  C43  C 0 1 N N N 35.204 37.026 22.608 -1.652 0.616  -6.489  C43  B96 33 
B96 N44  N44  N 0 1 N N N 34.166 38.079 22.813 -0.770 -0.218 -7.317  N44  B96 34 
B96 C45  C45  C 0 1 N N N 34.094 38.898 21.608 -1.204 -0.038 -8.709  C45  B96 35 
B96 C46  C46  C 0 1 N N N 33.833 40.393 21.846 -0.442 -1.010 -9.611  C46  B96 36 
B96 O47  O47  O 0 1 N N N 34.725 40.908 22.803 -0.758 -2.354 -9.246  O47  B96 37 
B96 C48  C48  C 0 1 N N N 34.353 40.345 24.006 -0.299 -2.547 -7.909  C48  B96 38 
B96 C49  C49  C 0 1 N N N 34.601 38.844 23.997 -1.057 -1.614 -6.963  C49  B96 39 
B96 H2   H2   H 0 1 N N N 34.730 34.227 15.131 2.157  0.151  0.856   H2   B96 40 
B96 H31  H31  H 0 1 N N N 35.886 34.937 14.900 3.482  1.163  -0.151  H31  B96 41 
B96 H32  H32  H 0 1 N N N 37.957 36.431 14.885 5.163  2.015  -1.696  H32  B96 42 
B96 H33  H33  H 0 1 N N N 38.682 37.535 16.934 4.655  2.288  -4.085  H33  B96 43 
B96 H34  H34  H 0 1 N N N 37.395 37.234 19.028 2.458  1.714  -4.967  H34  B96 44 
B96 H7   H7   H 0 1 N N N 33.503 34.719 20.210 -1.527 0.015  -3.040  H7   B96 45 
B96 H8   H8   H 0 1 N N N 32.799 33.586 18.011 -1.029 -0.262 -0.650  H8   B96 46 
B96 H9   H9   H 0 1 N N N 33.381 32.988 13.705 1.379  -0.198 3.033   H9   B96 47 
B96 H14  H14  H 0 1 N N N 30.726 35.514 13.886 -2.283 0.568  2.440   H14  B96 48 
B96 H171 1H17 H 0 0 N N N 28.619 36.212 13.965 -5.512 0.433  6.364   H171 B96 49 
B96 H172 2H17 H 0 0 N N N 27.064 36.319 13.007 -4.203 -0.759 6.544   H172 B96 50 
B96 H173 3H17 H 0 0 N N N 27.542 34.890 14.045 -3.888 0.963  6.862   H173 B96 51 
B96 H181 1H18 H 0 0 N N N 27.190 33.367 11.954 -3.840 2.595  4.971   H181 B96 52 
B96 H182 2H18 H 0 0 N N N 26.731 34.906 11.064 -4.122 2.034  3.305   H182 B96 53 
B96 H183 3H18 H 0 0 N N N 27.999 33.706 10.496 -5.465 2.064  4.473   H183 B96 54 
B96 H191 1H19 H 0 0 N N N 29.627 35.709 10.328 -4.598 -1.545 4.206   H191 B96 55 
B96 H192 2H19 H 0 0 N N N 28.251 36.774 10.908 -5.907 -0.353 4.026   H192 B96 56 
B96 H193 3H19 H 0 0 N N N 29.913 36.703 11.681 -4.564 -0.383 2.858   H193 B96 57 
B96 H20  H20  H 0 1 N N N 31.359 31.529 10.489 0.228  0.609  7.407   H20  B96 58 
B96 H21  H21  H 0 1 N N N 32.519 29.362 10.009 2.286  0.004  8.614   H21  B96 59 
B96 H23  H23  H 0 1 N N N 33.065 28.795 14.230 3.501  -2.439 5.336   H23  B96 60 
B96 H24  H24  H 0 1 N N N 31.888 30.990 14.640 1.443  -1.845 4.124   H24  B96 61 
B96 H251 1H25 H 0 0 N N N 34.398 27.897 11.098 4.096  -2.515 8.391   H251 B96 62 
B96 H252 2H25 H 0 0 N N N 33.939 27.076 12.646 5.073  -1.821 7.075   H252 B96 63 
B96 H253 3H25 H 0 0 N N N 32.894 27.053 11.168 4.568  -0.799 8.441   H253 B96 64 
B96 H421 1H42 H 0 0 N N N 35.089 34.931 21.883 -1.349 -0.566 -4.714  H421 B96 65 
B96 H422 2H42 H 0 0 N N N 33.773 35.847 21.386 -1.908 1.095  -4.405  H422 B96 66 
B96 H431 1H43 H 0 0 N N N 36.188 37.498 22.382 -2.685 0.293  -6.619  H431 B96 67 
B96 H432 2H43 H 0 0 N N N 35.442 36.530 23.578 -1.557 1.658  -6.794  H432 B96 68 
B96 H451 1H45 H 0 0 N N N 33.332 38.483 20.908 -2.273 -0.235 -8.784  H451 B96 69 
B96 H452 2H45 H 0 0 N N N 35.017 38.763 20.997 -1.000 0.984  -9.024  H452 B96 70 
B96 H461 1H46 H 0 0 N N N 32.771 40.588 22.124 -0.727 -0.840 -10.649 H461 B96 71 
B96 H462 2H46 H 0 0 N N N 33.866 40.975 20.895 0.628  -0.846 -9.497  H462 B96 72 
B96 H481 1H48 H 0 0 N N N 33.296 40.588 24.267 -0.471 -3.582 -7.612  H481 B96 73 
B96 H482 2H48 H 0 0 N N N 34.856 40.842 24.868 0.767  -2.328 -7.856  H482 B96 74 
B96 H491 1H49 H 0 0 N N N 35.684 38.651 24.180 -0.740 -1.801 -5.937  H491 B96 75 
B96 H492 2H49 H 0 0 N N N 34.148 38.393 24.911 -2.127 -1.799 -7.051  H492 B96 76 
# 
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 
B96 C1  O1   DOUB N N 1  
B96 C1  N2   SING N N 2  
B96 C1  N9   SING N N 3  
B96 N2  C3   SING N N 4  
B96 N2  H2   SING N N 5  
B96 C3  C4   DOUB Y N 6  
B96 C3  C8   SING Y N 7  
B96 C4  C5   SING Y N 8  
B96 C4  C31  SING Y N 9  
B96 C5  C6   DOUB Y N 10 
B96 C5  C34  SING Y N 11 
B96 C6  C7   SING Y N 12 
B96 C6  O41  SING N N 13 
B96 C31 C32  DOUB Y N 14 
B96 C31 H31  SING N N 15 
B96 C32 C33  SING Y N 16 
B96 C32 H32  SING N N 17 
B96 C33 C34  DOUB Y N 18 
B96 C33 H33  SING N N 19 
B96 C34 H34  SING N N 20 
B96 C7  C8   DOUB Y N 21 
B96 C7  H7   SING N N 22 
B96 C8  H8   SING N N 23 
B96 N9  C10  SING N N 24 
B96 N9  H9   SING N N 25 
B96 C10 C14  DOUB Y N 26 
B96 C10 N11  SING Y N 27 
B96 C14 C13  SING Y N 28 
B96 C14 H14  SING N N 29 
B96 C13 N12  DOUB Y N 30 
B96 C13 C16  SING N N 31 
B96 N12 N11  SING Y N 32 
B96 N11 C15  SING N N 33 
B96 C15 C20  DOUB Y N 34 
B96 C15 C24  SING Y N 35 
B96 C17 C16  SING N N 36 
B96 C17 H171 SING N N 37 
B96 C17 H172 SING N N 38 
B96 C17 H173 SING N N 39 
B96 C18 C16  SING N N 40 
B96 C18 H181 SING N N 41 
B96 C18 H182 SING N N 42 
B96 C18 H183 SING N N 43 
B96 C19 C16  SING N N 44 
B96 C19 H191 SING N N 45 
B96 C19 H192 SING N N 46 
B96 C19 H193 SING N N 47 
B96 C20 C21  SING Y N 48 
B96 C20 H20  SING N N 49 
B96 C21 C22  DOUB Y N 50 
B96 C21 H21  SING N N 51 
B96 C22 C23  SING Y N 52 
B96 C22 C25  SING N N 53 
B96 C23 C24  DOUB Y N 54 
B96 C23 H23  SING N N 55 
B96 C24 H24  SING N N 56 
B96 C25 H251 SING N N 57 
B96 C25 H252 SING N N 58 
B96 C25 H253 SING N N 59 
B96 O41 C42  SING N N 60 
B96 C42 C43  SING N N 61 
B96 C42 H421 SING N N 62 
B96 C42 H422 SING N N 63 
B96 C43 N44  SING N N 64 
B96 C43 H431 SING N N 65 
B96 C43 H432 SING N N 66 
B96 N44 C45  SING N N 67 
B96 N44 C49  SING N N 68 
B96 C45 C46  SING N N 69 
B96 C45 H451 SING N N 70 
B96 C45 H452 SING N N 71 
B96 C46 O47  SING N N 72 
B96 C46 H461 SING N N 73 
B96 C46 H462 SING N N 74 
B96 O47 C48  SING N N 75 
B96 C48 C49  SING N N 76 
B96 C48 H481 SING N N 77 
B96 C48 H482 SING N N 78 
B96 C49 H491 SING N N 79 
B96 C49 H492 SING N N 80 
# 
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 
B96 SMILES           ACDLabs              10.04 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4CCOCC4)cc5                                                                                                                               
B96 InChI            InChI                1.02b InChI=1/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)/f/h32-33H 
B96 InChIKey         InChI                1.02b MVCOAUNKQVWQHZ-MJHPXVFFCR                                                                                                                                                                      
B96 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C                                                                                                                                 
B96 SMILES           CACTVS               3.341 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C                                                                                                                                 
B96 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5                                                                                                                               
B96 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5                                                                                                                               
# 
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 
B96 "SYSTEMATIC NAME" ACDLabs              10.04 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea 
B96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea     
# 
