data_337
# 
_chem_comp.id                                    337 
_chem_comp.name                                  N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H34 N6 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-13 
_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                        590.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     337 
_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        3CTQ 
_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 
337 N1   N1   N 0 1 N N N 33.670 36.773 12.773 2.678   1.321  0.323  N1   337 1  
337 C4   C4   C 0 1 Y N N 30.373 36.272 11.027 4.698   -1.734 0.692  C4   337 2  
337 C5   C5   C 0 1 Y N N 32.549 34.703 12.116 5.041   0.928  -0.014 C5   337 3  
337 C6   C6   C 0 1 Y N N 31.421 34.057 11.504 6.130   0.063  -0.004 C6   337 4  
337 C7   C7   C 0 1 Y N N 30.358 34.830 10.971 5.953   -1.268 0.350  C7   337 5  
337 C8   C8   C 0 1 Y N N 32.165 42.493 21.596 -9.904  -2.120 -1.443 C8   337 6  
337 C10  C10  C 0 1 N N N 29.237 37.176 10.467 4.512   -3.178 1.081  C10  337 7  
337 C13  C13  C 0 1 N N N 29.799 38.109 9.362  5.376   -3.491 2.305  C13  337 8  
337 C15  C15  C 0 1 Y N N 30.761 42.547 21.780 -11.108 -1.917 -2.090 C15  337 9  
337 C17  C17  C 0 1 Y N N 31.074 44.288 23.476 -11.863 -0.567 -0.262 C17  337 10 
337 C20  C20  C 0 1 N N N 33.037 32.822 9.159  7.584   -0.844 -2.717 C20  337 11 
337 C22  C22  C 0 1 Y N N 37.167 38.943 14.017 -0.648  3.914  0.681  C22  337 12 
337 C24  C24  C 0 1 N N N 38.393 40.190 15.823 -3.114  4.330  0.638  C24  337 13 
337 C26  C26  C 0 1 Y N N 34.783 38.409 14.174 0.264   1.724  0.291  C26  337 14 
337 C1   C1   C 0 1 Y N N 33.043 43.344 22.338 -9.679  -1.548 -0.205 C1   337 15 
337 C2   C2   C 0 1 Y N N 32.590 36.127 12.187 3.779   0.455  0.331  C2   337 16 
337 C3   C3   C 0 1 Y N N 31.512 36.884 11.641 3.612   -0.878 0.684  C3   337 17 
337 C9   C9   C 0 1 N N N 33.440 33.656 14.033 5.512   3.150  0.693  C9   337 18 
337 C11  C11  C 0 1 N N N 28.633 38.030 11.615 3.041   -3.431 1.417  C11  337 19 
337 C12  C12  C 0 1 N N N 28.058 36.377 9.838  4.932   -4.078 -0.083 C12  337 20 
337 C14  C14  C 0 1 N N N 33.528 37.831 13.658 1.433   0.827  0.175  C14  337 21 
337 C16  C16  C 0 1 Y N N 30.215 43.447 22.720 -12.088 -1.141 -1.500 C16  337 22 
337 C18  C18  C 0 1 Y N N 32.481 44.230 23.287 -10.658 -0.771 0.385  C18  337 23 
337 C23  C23  C 0 1 Y N N 37.120 39.583 15.289 -1.926  3.411  0.520  C23  337 24 
337 C25  C25  C 0 1 Y N N 36.011 38.357 13.453 0.446   3.080  0.568  C25  337 25 
337 O8   O8   O 0 1 N N N 33.576 33.901 12.630 5.209   2.233  -0.360 O8   337 26 
337 O15  O15  O 0 1 N N N 32.412 38.261 13.973 1.271   -0.356 -0.053 O15  337 27 
337 N16  N16  N 0 1 N N N 31.348 32.690 11.425 7.402   0.533  -0.350 N16  337 28 
337 S17  S17  S 0 1 N N N 32.325 31.811 10.430 8.451   -0.448 -1.174 S17  337 29 
337 O18  O18  O 0 1 N N N 31.494 30.830 9.818  8.566   -1.604 -0.356 O18  337 30 
337 O19  O19  O 0 1 N N N 33.362 31.313 11.304 9.576   0.381  -1.433 O19  337 31 
337 C47  C47  C 0 1 Y N N 34.754 39.045 15.434 -1.026  1.215  0.139  C47  337 32 
337 C48  C48  C 0 1 Y N N 35.894 39.637 16.016 -2.117  2.062  0.248  C48  337 33 
337 N49  N49  N 0 1 Y N N 35.730 40.237 17.279 -3.416  1.558  0.086  N49  337 34 
337 C50  C50  C 0 1 Y N N 35.450 41.541 17.585 -3.935  0.462  0.681  C50  337 35 
337 N51  N51  N 0 1 Y N N 35.873 39.421 18.388 -4.427  2.097  -0.722 N51  337 36 
337 N52  N52  N 0 1 Y N N 35.660 40.323 19.388 -5.475  1.356  -0.610 N52  337 37 
337 C53  C53  C 0 1 Y N N 35.409 41.576 18.952 -5.221  0.344  0.238  C53  337 38 
337 C61  C61  C 0 1 N N N 35.140 42.732 19.798 -6.174  -0.714 0.626  C61  337 39 
337 O62  O62  O 0 1 N N N 35.119 43.901 19.433 -5.833  -1.582 1.407  O62  337 40 
337 N75  N75  N 0 1 N N N 34.885 42.349 21.070 -7.421  -0.719 0.115  N75  337 41 
337 C76  C76  C 0 1 N N N 34.553 43.266 22.162 -8.366  -1.770 0.500  C76  337 42 
337 HN1  HN1  H 0 1 N N N 34.593 36.461 12.547 2.812   2.276  0.427  HN1  337 43 
337 H7   H7   H 0 1 N N N 29.518 34.328 10.513 6.798   -1.941 0.358  H7   337 44 
337 H8   H8   H 0 1 N N N 32.580 41.796 20.882 -9.141  -2.730 -1.903 H8   337 45 
337 H13  H13  H 0 1 N N N 29.932 39.122 9.769  5.077   -2.850 3.134  H13  337 46 
337 H13A H13A H 0 0 N N N 30.769 37.723 9.015  5.242   -4.535 2.586  H13A 337 47 
337 H13B H13B H 0 0 N N N 29.094 38.143 8.518  6.424   -3.311 2.066  H13B 337 48 
337 H15  H15  H 0 1 N N N 30.113 41.903 21.204 -11.284 -2.364 -3.057 H15  337 49 
337 H17  H17  H 0 1 N N N 30.656 44.974 24.198 -12.628 0.039  0.199  H17  337 50 
337 H20  H20  H 0 1 N N N 33.184 33.843 9.541  7.374   0.076  -3.263 H20  337 51 
337 H20A H20A H 0 0 N N N 34.007 32.401 8.856  8.210   -1.494 -3.329 H20A 337 52 
337 H20B H20B H 0 0 N N N 32.361 32.850 8.291  6.648   -1.352 -2.488 H20B 337 53 
337 H22  H22  H 0 1 N N N 38.101 38.905 13.475 -0.505  4.964  0.891  H22  337 54 
337 H24  H24  H 0 1 N N N 39.104 40.338 14.997 -3.298  4.811  -0.323 H24  337 55 
337 H24A H24A H 0 0 N N N 38.168 41.160 16.291 -3.992  3.753  0.929  H24A 337 56 
337 H24B H24B H 0 0 N N N 38.835 39.515 16.571 -2.912  5.090  1.393  H24B 337 57 
337 H3   H3   H 0 1 N N N 31.557 37.962 11.693 2.633   -1.247 0.952  H3   337 58 
337 H9   H9   H 0 1 N N N 33.405 32.572 14.215 4.704   3.143  1.425  H9   337 59 
337 H9A  H9A  H 0 1 N N N 34.299 34.089 14.566 6.442   2.853  1.177  H9A  337 60 
337 H9B  H9B  H 0 1 N N N 32.511 34.119 14.397 5.621   4.154  0.282  H9B  337 61 
337 H11  H11  H 0 1 N N N 28.490 37.400 12.505 2.426   -3.208 0.545  H11  337 62 
337 H11A H11A H 0 0 N N N 29.318 38.856 11.857 2.907   -4.475 1.699  H11A 337 63 
337 H11B H11B H 0 0 N N N 27.663 38.439 11.296 2.743   -2.790 2.247  H11B 337 64 
337 H12  H12  H 0 1 N N N 27.292 36.189 10.605 5.980   -3.897 -0.322 H12  337 65 
337 H12A H12A H 0 0 N N N 27.618 36.960 9.015  4.798   -5.122 0.199  H12A 337 66 
337 H12B H12B H 0 0 N N N 28.431 35.418 9.450  4.317   -3.855 -0.955 H12B 337 67 
337 H16  H16  H 0 1 N N N 29.146 43.496 22.864 -13.029 -0.981 -2.005 H16  337 68 
337 H18  H18  H 0 1 N N N 33.127 44.868 23.873 -10.483 -0.324 1.352  H18  337 69 
337 H25  H25  H 0 1 N N N 36.058 37.876 12.487 1.442   3.477  0.695  H25  337 70 
337 HN16 HN16 H 0 0 N N N 31.544 32.360 12.348 7.669   1.434  -0.108 HN16 337 71 
337 H47  H47  H 0 1 N N N 33.820 39.080 15.975 -1.174  0.165  -0.064 H47  337 72 
337 H50  H50  H 0 1 N N N 35.296 42.361 16.899 -3.430  -0.194 1.374  H50  337 73 
337 HN75 HN75 H 0 0 N N N 34.926 41.372 21.279 -7.692  -0.027 -0.508 HN75 337 74 
337 H76  H76  H 0 1 N N N 34.943 44.267 21.927 -8.523  -1.739 1.578  H76  337 75 
337 H76A H76A H 0 0 N N N 35.006 42.896 23.094 -7.963  -2.742 0.219  H76A 337 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 
337 C2  N1   SING N N 1  
337 N1  C14  SING N N 2  
337 N1  HN1  SING Y N 3  
337 C10 C4   SING Y N 4  
337 C7  C4   DOUB N N 5  
337 C4  C3   SING Y N 6  
337 C6  C5   DOUB Y N 7  
337 C5  C2   SING Y N 8  
337 C5  O8   SING N N 9  
337 C7  C6   SING Y N 10 
337 N16 C6   SING Y N 11 
337 C7  H7   SING N N 12 
337 C8  C15  DOUB N N 13 
337 C8  C1   SING N N 14 
337 C8  H8   SING N N 15 
337 C13 C10  SING N N 16 
337 C12 C10  SING N N 17 
337 C10 C11  SING N N 18 
337 C13 H13  SING Y N 19 
337 C13 H13A SING N N 20 
337 C13 H13B SING N N 21 
337 C15 C16  SING N N 22 
337 C15 H15  SING N N 23 
337 C16 C17  DOUB N N 24 
337 C18 C17  SING N N 25 
337 C17 H17  SING Y N 26 
337 C20 S17  SING N N 27 
337 C20 H20  SING N N 28 
337 C20 H20A SING N N 29 
337 C20 H20B SING N N 30 
337 C25 C22  DOUB Y N 31 
337 C22 C23  SING Y N 32 
337 C22 H22  SING N N 33 
337 C23 C24  SING Y N 34 
337 C24 H24  SING N N 35 
337 C24 H24A SING N N 36 
337 C24 H24B SING N N 37 
337 C25 C26  SING N N 38 
337 C14 C26  SING N N 39 
337 C26 C47  DOUB N N 40 
337 C76 C1   SING N N 41 
337 C1  C18  DOUB N N 42 
337 C3  C2   DOUB N N 43 
337 C3  H3   SING N N 44 
337 O8  C9   SING N N 45 
337 C9  H9   SING N N 46 
337 C9  H9A  SING N N 47 
337 C9  H9B  SING Y N 48 
337 C11 H11  SING N N 49 
337 C11 H11A SING Y N 50 
337 C11 H11B SING N N 51 
337 C12 H12  SING N N 52 
337 C12 H12A SING Y N 53 
337 C12 H12B SING Y N 54 
337 C14 O15  DOUB Y N 55 
337 C16 H16  SING N N 56 
337 C18 H18  SING N N 57 
337 C23 C48  DOUB N N 58 
337 C25 H25  SING N N 59 
337 S17 N16  SING N N 60 
337 N16 HN16 SING N N 61 
337 O18 S17  DOUB N N 62 
337 S17 O19  DOUB Y N 63 
337 C47 C48  SING N N 64 
337 C47 H47  SING N N 65 
337 C48 N49  SING Y N 66 
337 N49 C50  SING Y N 67 
337 N49 N51  SING Y N 68 
337 C50 C53  DOUB N N 69 
337 C50 H50  SING Y N 70 
337 N51 N52  DOUB Y N 71 
337 C53 N52  SING N N 72 
337 C53 C61  SING N N 73 
337 O62 C61  DOUB N N 74 
337 C61 N75  SING N N 75 
337 N75 C76  SING N N 76 
337 N75 HN75 SING N N 77 
337 C76 H76  SING N N 78 
337 C76 H76A SING N N 79 
# 
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 
337 SMILES           ACDLabs              10.04 O=S(=O)(Nc1cc(cc(c1OC)NC(=O)c2ccc(c(c2)n3nnc(c3)C(=O)NCc4ccccc4)C)C(C)(C)C)C                                                                                                                               
337 InChI            InChI                1.02b InChI=1/C30H34N6O5S/c1-19-12-13-21(14-26(19)36-18-25(33-35-36)29(38)31-17-20-10-8-7-9-11-20)28(37)32-23-15-22(30(2,3)4)16-24(27(23)41-5)34-42(6,39)40/h7-16,18,34H,17H2,1-6H3,(H,31,38)(H,32,37)/f/h31-32H 
337 InChIKey         InChI                1.02b YVIHJEHDPKKGMU-WUSLAWIHCR                                                                                                                                                                                  
337 SMILES_CANONICAL CACTVS               3.341 COc1c(NC(=O)c2ccc(C)c(c2)n3cc(nn3)C(=O)NCc4ccccc4)cc(cc1N[S](C)(=O)=O)C(C)(C)C                                                                                                                             
337 SMILES           CACTVS               3.341 COc1c(NC(=O)c2ccc(C)c(c2)n3cc(nn3)C(=O)NCc4ccccc4)cc(cc1N[S](C)(=O)=O)C(C)(C)C                                                                                                                             
337 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1n2cc(nn2)C(=O)NCc3ccccc3)C(=O)Nc4cc(cc(c4OC)NS(=O)(=O)C)C(C)(C)C                                                                                                                                 
337 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1n2cc(nn2)C(=O)NCc3ccccc3)C(=O)Nc4cc(cc(c4OC)NS(=O)(=O)C)C(C)(C)C                                                                                                                                 
# 
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 
337 "SYSTEMATIC NAME" ACDLabs              10.04 N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide     
337 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfonylamino)phenyl]carbamoyl]-2-methyl-phenyl]-N-(phenylmethyl)-1,2,3-triazole-4-carboxamide 
# 
