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 2011-06-04 _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 N N 3 337 C10 C4 SING N N 4 337 C7 C4 DOUB Y 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 N N 11 337 C7 H7 SING N N 12 337 C8 C15 DOUB Y N 13 337 C8 C1 SING Y 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 N N 19 337 C13 H13A SING N N 20 337 C13 H13B SING N N 21 337 C15 C16 SING Y N 22 337 C15 H15 SING N N 23 337 C16 C17 DOUB Y N 24 337 C18 C17 SING Y N 25 337 C17 H17 SING N 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 N 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 Y N 38 337 C14 C26 SING N N 39 337 C26 C47 DOUB Y N 40 337 C76 C1 SING N N 41 337 C1 C18 DOUB Y N 42 337 C3 C2 DOUB Y 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 N N 48 337 C11 H11 SING N N 49 337 C11 H11A SING N N 50 337 C11 H11B SING N N 51 337 C12 H12 SING N N 52 337 C12 H12A SING N N 53 337 C12 H12B SING N N 54 337 C14 O15 DOUB N N 55 337 C16 H16 SING N N 56 337 C18 H18 SING N N 57 337 C23 C48 DOUB Y 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 N N 63 337 C47 C48 SING Y 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 Y N 69 337 C50 H50 SING N N 70 337 N51 N52 DOUB Y N 71 337 C53 N52 SING Y 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 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" 337 InChI InChI 1.03 "InChI=1S/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)" 337 InChIKey InChI 1.03 YVIHJEHDPKKGMU-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 337 "Create component" 2008-05-13 RCSB 337 "Modify aromatic_flag" 2011-06-04 RCSB 337 "Modify descriptor" 2011-06-04 RCSB #