data_YIW # _chem_comp.id YIW _chem_comp.name "1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H33 N7 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-17 _chem_comp.pdbx_modified_date 2011-11-25 _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 539.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YIW _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 2YIW _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 YIW C1 C1 C 0 1 N N N -2.677 -1.147 25.057 5.515 -4.381 -1.695 C1 YIW 1 YIW C2 C2 C 0 1 N N N -1.383 -1.713 24.501 5.336 -3.425 -0.514 C2 YIW 2 YIW C3 C3 C 0 1 N N N -0.937 -2.645 25.640 5.966 -4.038 0.738 C3 YIW 3 YIW C4 C4 C 0 1 Y N N -1.654 -2.496 23.218 6.009 -2.112 -0.824 C4 YIW 4 YIW N5 N5 N 0 1 Y N N -1.533 -3.804 23.035 7.279 -1.937 -1.085 N5 YIW 5 YIW N6 N6 N 0 1 Y N N -1.814 -4.126 21.820 7.520 -0.692 -1.306 N6 YIW 6 YIW C7 C7 C 0 1 Y N N -2.125 -3.054 21.150 6.398 0.002 -1.195 C7 YIW 7 YIW C8 C8 C 0 1 Y N N -2.484 -2.842 19.800 6.089 1.369 -1.331 C8 YIW 8 YIW C9 C9 C 0 1 Y N N -2.737 -1.521 19.397 4.808 1.784 -1.152 C9 YIW 9 YIW C10 C10 C 0 1 Y N N -2.633 -0.450 20.292 3.806 0.843 -0.833 C10 YIW 10 YIW S11 S11 S 0 1 N N N -2.934 1.200 19.817 2.143 1.375 -0.599 S11 YIW 11 YIW C12 C12 C 0 1 Y N N -4.086 0.989 18.473 2.244 2.365 0.855 C12 YIW 12 YIW C13 C13 C 0 1 Y N N -5.306 0.233 18.595 3.437 2.440 1.565 C13 YIW 13 YIW C14 C14 C 0 1 Y N N -6.145 0.057 17.523 3.513 3.217 2.704 C14 YIW 14 YIW C15 C15 C 0 1 Y N N -5.802 0.630 16.300 2.403 3.920 3.139 C15 YIW 15 YIW C16 C16 C 0 1 Y N N -4.651 1.427 16.155 1.215 3.848 2.435 C16 YIW 16 YIW C17 C17 C 0 1 Y N N -3.805 1.585 17.237 1.134 3.078 1.291 C17 YIW 17 YIW C18 C18 C 0 1 N N N -2.532 2.330 17.092 -0.159 3.005 0.521 C18 YIW 18 YIW N19 N19 N 0 1 N N N -2.317 3.124 15.849 -0.864 1.768 0.866 N19 YIW 19 YIW C20 C20 C 0 1 N N N -1.208 2.896 15.139 -2.052 1.487 0.295 C20 YIW 20 YIW O21 O21 O 0 1 N N N -0.293 2.051 15.461 -2.539 2.261 -0.507 O21 YIW 21 YIW N22 N22 N 0 1 N N N -0.934 3.704 14.164 -2.700 0.349 0.612 N22 YIW 22 YIW C23 C23 C 0 1 Y N N 0.194 3.633 13.319 -3.930 0.058 0.021 C23 YIW 23 YIW C24 C24 C 0 1 Y N N 1.093 2.626 13.060 -4.588 0.829 -0.887 C24 YIW 24 YIW C25 C25 C 0 1 Y N N 2.064 3.138 12.153 -5.778 0.175 -1.222 C25 YIW 25 YIW N26 N26 N 0 1 Y N N 1.755 4.357 11.974 -5.840 -0.944 -0.547 N26 YIW 26 YIW N27 N27 N 0 1 Y N N 0.557 4.674 12.592 -4.688 -1.050 0.242 N27 YIW 27 YIW C28 C28 C 0 1 Y N N 0.026 5.998 12.604 -4.373 -2.107 1.107 C28 YIW 28 YIW C29 C29 C 0 1 Y N N -0.011 6.769 11.405 -5.381 -2.758 1.805 C29 YIW 29 YIW C30 C30 C 0 1 Y N N -0.520 8.070 11.439 -5.067 -3.800 2.656 C30 YIW 30 YIW C31 C31 C 0 1 Y N N -0.946 8.610 12.635 -3.751 -4.194 2.813 C31 YIW 31 YIW C32 C32 C 0 1 Y N N -0.914 7.879 13.819 -2.745 -3.548 2.119 C32 YIW 32 YIW C33 C33 C 0 1 Y N N -0.396 6.572 13.782 -3.053 -2.509 1.262 C33 YIW 33 YIW C34 C34 C 0 1 N N N 3.254 2.438 11.547 -6.814 0.676 -2.195 C34 YIW 34 YIW C35 C35 C 0 1 N N N 2.765 1.497 10.446 -6.303 0.488 -3.625 C35 YIW 35 YIW C36 C36 C 0 1 N N N 4.297 3.407 10.979 -8.111 -0.114 -2.010 C36 YIW 36 YIW C37 C37 C 0 1 N N N 3.923 1.592 12.556 -7.079 2.161 -1.939 C37 YIW 37 YIW C38 C38 C 0 1 Y N N -2.292 -0.677 21.581 4.120 -0.470 -0.706 C38 YIW 38 YIW N39 N39 N 0 1 Y N N -2.025 -1.986 22.016 5.405 -0.895 -0.889 N39 YIW 39 YIW H11C H11C H 0 0 N N N -3.115 -0.448 24.329 5.028 -5.330 -1.471 H11C YIW 40 YIW H12C H12C H 0 0 N N N -3.384 -1.968 25.248 5.065 -3.944 -2.587 H12C YIW 41 YIW H13C H13C H 0 0 N N N -2.470 -0.615 25.997 6.577 -4.549 -1.869 H13C YIW 42 YIW H2 H2 H 0 1 N N N -0.632 -0.956 24.230 4.273 -3.256 -0.340 H2 YIW 43 YIW H31C H31C H 0 0 N N N 0.010 -3.133 25.366 7.029 -4.206 0.565 H31C YIW 44 YIW H32C H32C H 0 0 N N N -0.794 -2.058 26.559 5.839 -3.356 1.580 H32C YIW 45 YIW H33C H33C H 0 0 N N N -1.708 -3.411 25.810 5.480 -4.987 0.962 H33C YIW 46 YIW H8 H8 H 0 1 N N N -2.561 -3.665 19.105 6.864 2.081 -1.575 H8 YIW 47 YIW H9 H9 H 0 1 N N N -3.018 -1.327 18.373 4.557 2.829 -1.253 H9 YIW 48 YIW H38 H38 H 0 1 N N N -2.225 0.147 22.275 3.348 -1.185 -0.461 H38 YIW 49 YIW H13 H13 H 0 1 N N N -5.566 -0.204 19.548 4.303 1.891 1.227 H13 YIW 50 YIW H14 H14 H 0 1 N N N -7.055 -0.516 17.626 4.439 3.275 3.257 H14 YIW 51 YIW H15 H15 H 0 1 N N N -6.435 0.458 15.442 2.465 4.526 4.031 H15 YIW 52 YIW H16 H16 H 0 1 N N N -4.432 1.908 15.213 0.351 4.398 2.777 H16 YIW 53 YIW H22 H22 H 0 1 N N N -1.582 4.447 13.995 -2.311 -0.269 1.251 H22 YIW 54 YIW H181 H181 H 0 0 N N N -2.485 3.040 17.931 -0.783 3.861 0.777 H181 YIW 55 YIW H182 H182 H 0 0 N N N -1.724 1.585 17.133 0.053 3.016 -0.548 H182 YIW 56 YIW H19 H19 H 0 1 N N N -2.984 3.808 15.555 -0.475 1.150 1.505 H19 YIW 57 YIW H24 H24 H 0 1 N N N 1.068 1.627 13.470 -4.252 1.777 -1.280 H24 YIW 58 YIW H29 H29 H 0 1 N N N 0.352 6.351 10.478 -6.409 -2.450 1.683 H29 YIW 59 YIW H33 H33 H 0 1 N N N -0.328 6.006 14.699 -2.267 -2.007 0.716 H33 YIW 60 YIW H30 H30 H 0 1 N N N -0.580 8.652 10.531 -5.851 -4.306 3.200 H30 YIW 61 YIW H31 H31 H 0 1 N N N -1.314 9.625 12.653 -3.509 -5.009 3.479 H31 YIW 62 YIW H32 H32 H 0 1 N N N -1.278 8.305 14.743 -1.718 -3.858 2.243 H32 YIW 63 YIW H351 H351 H 0 0 N N N 3.625 0.980 9.996 -6.114 -0.570 -3.808 H351 YIW 64 YIW H352 H352 H 0 0 N N N 2.076 0.755 10.877 -7.052 0.850 -4.329 H352 YIW 65 YIW H353 H353 H 0 0 N N N 2.241 2.078 9.673 -5.379 1.050 -3.757 H353 YIW 66 YIW H361 H361 H 0 0 N N N 5.136 2.836 10.554 -8.475 0.020 -0.991 H361 YIW 67 YIW H362 H362 H 0 0 N N N 3.836 4.022 10.192 -8.861 0.248 -2.714 H362 YIW 68 YIW H363 H363 H 0 0 N N N 4.668 4.059 11.784 -7.922 -1.172 -2.192 H363 YIW 69 YIW H371 H371 H 0 0 N N N 4.788 1.089 12.098 -6.155 2.723 -2.072 H371 YIW 70 YIW H372 H372 H 0 0 N N N 4.264 2.220 13.392 -7.829 2.522 -2.643 H372 YIW 71 YIW H373 H373 H 0 0 N N N 3.215 0.837 12.929 -7.443 2.294 -0.921 H373 YIW 72 # 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 YIW C1 C2 SING N N 1 YIW C2 C3 SING N N 2 YIW C2 C4 SING N N 3 YIW C4 N5 DOUB Y N 4 YIW C4 N39 SING Y N 5 YIW N5 N6 SING Y N 6 YIW N6 C7 DOUB Y N 7 YIW C7 C8 SING Y N 8 YIW C7 N39 SING Y N 9 YIW C8 C9 DOUB Y N 10 YIW C9 C10 SING Y N 11 YIW C10 S11 SING N N 12 YIW C10 C38 DOUB Y N 13 YIW S11 C12 SING N N 14 YIW C12 C13 SING Y N 15 YIW C12 C17 DOUB Y N 16 YIW C13 C14 DOUB Y N 17 YIW C14 C15 SING Y N 18 YIW C15 C16 DOUB Y N 19 YIW C16 C17 SING Y N 20 YIW C17 C18 SING N N 21 YIW C18 N19 SING N N 22 YIW N19 C20 SING N N 23 YIW C20 O21 DOUB N N 24 YIW C20 N22 SING N N 25 YIW N22 C23 SING N N 26 YIW C23 C24 DOUB Y N 27 YIW C23 N27 SING Y N 28 YIW C24 C25 SING Y N 29 YIW C25 N26 DOUB Y N 30 YIW C25 C34 SING N N 31 YIW N26 N27 SING Y N 32 YIW N27 C28 SING Y N 33 YIW C28 C29 SING Y N 34 YIW C28 C33 DOUB Y N 35 YIW C29 C30 DOUB Y N 36 YIW C30 C31 SING Y N 37 YIW C31 C32 DOUB Y N 38 YIW C32 C33 SING Y N 39 YIW C34 C35 SING N N 40 YIW C34 C36 SING N N 41 YIW C34 C37 SING N N 42 YIW C38 N39 SING Y N 43 YIW C1 H11C SING N N 44 YIW C1 H12C SING N N 45 YIW C1 H13C SING N N 46 YIW C2 H2 SING N N 47 YIW C3 H31C SING N N 48 YIW C3 H32C SING N N 49 YIW C3 H33C SING N N 50 YIW C8 H8 SING N N 51 YIW C9 H9 SING N N 52 YIW C38 H38 SING N N 53 YIW C13 H13 SING N N 54 YIW C14 H14 SING N N 55 YIW C15 H15 SING N N 56 YIW C16 H16 SING N N 57 YIW C18 H181 SING N N 58 YIW C18 H182 SING N N 59 YIW N19 H19 SING N N 60 YIW N22 H22 SING N N 61 YIW C24 H24 SING N N 62 YIW C29 H29 SING N N 63 YIW C33 H33 SING N N 64 YIW C30 H30 SING N N 65 YIW C31 H31 SING N N 66 YIW C32 H32 SING N N 67 YIW C35 H351 SING N N 68 YIW C35 H352 SING N N 69 YIW C35 H353 SING N N 70 YIW C36 H361 SING N N 71 YIW C36 H362 SING N N 72 YIW C36 H363 SING N N 73 YIW C37 H371 SING N N 74 YIW C37 H372 SING N N 75 YIW C37 H373 SING N N 76 # 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 YIW SMILES ACDLabs 12.01 "O=C(Nc2cc(nn2c1ccccc1)C(C)(C)C)NCc5ccccc5Sc3cn4c(nnc4cc3)C(C)C" YIW SMILES_CANONICAL CACTVS 3.370 "CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)C)cn12" YIW SMILES CACTVS 3.370 "CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)C)cn12" YIW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)c1nnc2n1cc(cc2)Sc3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)C" YIW SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)c1nnc2n1cc(cc2)Sc3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)C" YIW InChI InChI 1.03 "InChI=1S/C30H33N7OS/c1-20(2)28-34-33-26-16-15-23(19-36(26)28)39-24-14-10-9-11-21(24)18-31-29(38)32-27-17-25(30(3,4)5)35-37(27)22-12-7-6-8-13-22/h6-17,19-20H,18H2,1-5H3,(H2,31,32,38)" YIW InChIKey InChI 1.03 GQJUPNKTYNFBRZ-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 YIW "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea" YIW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YIW "Create component" 2011-05-17 EBI YIW "Modify aromatic_flag" 2011-06-04 RCSB YIW "Modify descriptor" 2011-06-04 RCSB #