data_G3T # _chem_comp.id G3T _chem_comp.name "1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H35 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-23 _chem_comp.pdbx_modified_date 2019-06-28 _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 389.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G3T _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 6HGX _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 G3T C10 C1 C 0 1 N N S -9.403 -30.925 -35.479 4.166 -0.363 0.484 C10 G3T 1 G3T C13 C2 C 0 1 N N N -10.434 -33.300 -34.535 6.875 -1.172 0.103 C13 G3T 2 G3T C15 C3 C 0 1 N N N -10.280 -32.277 -32.467 7.600 1.139 0.120 C15 G3T 3 G3T C17 C4 C 0 1 N N N -11.166 -31.306 -31.668 8.944 0.675 0.687 C17 G3T 4 G3T C20 C5 C 0 1 Y N N -10.754 -28.041 -35.828 -0.516 -1.392 0.464 C20 G3T 5 G3T C21 C6 C 0 1 Y N N -11.783 -27.179 -36.140 -1.805 -1.181 0.016 C21 G3T 6 G3T C24 C7 C 0 1 N N N -16.227 -23.262 -38.825 -8.070 -0.216 -0.838 C24 G3T 7 G3T C26 C8 C 0 1 N N N -18.596 -23.999 -39.437 -9.396 0.866 0.983 C26 G3T 8 G3T C28 C9 C 0 1 N N N -17.481 -24.873 -37.326 -6.932 1.254 0.831 C28 G3T 9 G3T C02 C10 C 0 1 N N N -14.092 -25.337 -36.738 -4.408 -0.132 -0.538 C02 G3T 10 G3T C04 C11 C 0 1 Y N N -11.980 -26.044 -35.386 -2.059 -0.194 -0.926 C04 G3T 11 G3T C05 C12 C 0 1 Y N N -11.132 -25.779 -34.317 -1.017 0.581 -1.418 C05 G3T 12 G3T C06 C13 C 0 1 Y N N -10.097 -26.652 -33.999 0.271 0.369 -0.970 C06 G3T 13 G3T C07 C14 C 0 1 Y N N -9.898 -27.796 -34.761 0.525 -0.617 -0.028 C07 G3T 14 G3T C09 C15 C 0 1 N N N -8.470 -29.690 -35.372 2.816 0.011 -0.132 C09 G3T 15 G3T C12 C16 C 0 1 N N N -9.093 -33.302 -35.269 5.784 -2.126 0.595 C12 G3T 16 G3T C16 C17 C 0 1 N N N -10.513 -33.692 -31.921 7.273 2.533 0.660 C16 G3T 17 G3T C18 C18 C 0 1 N N N -8.818 -31.886 -32.187 7.681 1.190 -1.407 C18 G3T 18 G3T C19 C19 C 0 1 N N N -10.397 -30.973 -34.301 5.240 0.609 -0.009 C19 G3T 19 G3T C23 C20 C 0 1 N N N -16.127 -24.507 -37.943 -6.788 -0.001 -0.032 C23 G3T 20 G3T C25 C21 C 0 1 N N N -17.227 -23.522 -39.951 -9.251 -0.389 0.120 C25 G3T 21 G3T C27 C22 C 0 1 N N N -18.508 -25.145 -38.422 -8.113 1.082 1.788 C27 G3T 22 G3T N03 N1 N 0 1 N N N -13.065 -25.132 -35.713 -3.367 0.020 -1.382 N03 G3T 23 G3T N14 N2 N 0 1 N N N -10.615 -32.200 -33.709 6.547 0.198 0.524 N14 G3T 24 G3T N22 N3 N 0 1 N N N -15.110 -24.316 -36.918 -5.657 0.164 -0.949 N22 G3T 25 G3T O01 O1 O 0 1 N N N -14.130 -26.296 -37.432 -4.219 -0.535 0.593 O01 G3T 26 G3T O08 O2 O 0 1 N N N -8.855 -28.699 -34.438 1.794 -0.822 0.417 O08 G3T 27 G3T O11 O3 O 0 1 N N N -8.651 -32.073 -35.749 4.517 -1.693 0.092 O11 G3T 28 G3T H1 H1 H 0 1 N N N -10.022 -30.737 -36.368 4.097 -0.310 1.570 H1 G3T 29 G3T H2 H2 H 0 1 N N N -11.240 -33.309 -35.284 7.834 -1.464 0.530 H2 G3T 30 G3T H3 H3 H 0 1 N N N -10.495 -34.210 -33.920 6.933 -1.214 -0.985 H3 G3T 31 G3T H4 H4 H 0 1 N N N -10.897 -31.355 -30.603 9.725 1.374 0.387 H4 G3T 32 G3T H5 H5 H 0 1 N N N -11.013 -30.281 -32.038 8.887 0.639 1.775 H5 G3T 33 G3T H6 H6 H 0 1 N N N -12.222 -31.587 -31.792 9.177 -0.318 0.302 H6 G3T 34 G3T H7 H7 H 0 1 N N N -10.609 -28.928 -36.427 -0.318 -2.156 1.200 H7 G3T 35 G3T H8 H8 H 0 1 N N N -12.434 -27.393 -36.975 -2.615 -1.784 0.399 H8 G3T 36 G3T H9 H9 H 0 1 N N N -15.240 -23.035 -39.255 -8.246 0.648 -1.479 H9 G3T 37 G3T H10 H10 H 0 1 N N N -16.568 -22.409 -38.220 -7.967 -1.110 -1.453 H10 G3T 38 G3T H11 H11 H 0 1 N N N -19.103 -23.148 -38.957 -9.571 1.730 0.341 H11 G3T 39 G3T H12 H12 H 0 1 N N N -19.190 -24.342 -40.297 -10.237 0.744 1.665 H12 G3T 40 G3T H13 H13 H 0 1 N N N -17.831 -24.039 -36.700 -6.018 1.407 1.405 H13 G3T 41 G3T H14 H14 H 0 1 N N N -17.365 -25.774 -36.706 -7.107 2.118 0.190 H14 G3T 42 G3T H15 H15 H 0 1 N N N -11.278 -24.886 -33.727 -1.215 1.348 -2.152 H15 G3T 43 G3T H16 H16 H 0 1 N N N -9.449 -26.441 -33.161 1.082 0.971 -1.353 H16 G3T 44 G3T H17 H17 H 0 1 N N N -7.469 -30.048 -35.089 2.593 1.055 0.089 H17 G3T 45 G3T H18 H18 H 0 1 N N N -8.423 -29.217 -36.364 2.859 -0.130 -1.212 H18 G3T 46 G3T H19 H19 H 0 1 N N N -9.182 -33.985 -36.127 5.992 -3.134 0.236 H19 G3T 47 G3T H20 H20 H 0 1 N N N -8.331 -33.684 -34.574 5.763 -2.125 1.685 H20 G3T 48 G3T H21 H21 H 0 1 N N N -10.220 -33.730 -30.862 6.316 2.864 0.257 H21 G3T 49 G3T H22 H22 H 0 1 N N N -11.578 -33.951 -32.016 7.216 2.497 1.748 H22 G3T 50 G3T H23 H23 H 0 1 N N N -9.909 -34.410 -32.495 8.055 3.231 0.361 H23 G3T 51 G3T H24 H24 H 0 1 N N N -8.613 -31.978 -31.110 8.462 1.888 -1.706 H24 G3T 52 G3T H25 H25 H 0 1 N N N -8.146 -32.554 -32.746 7.914 0.197 -1.791 H25 G3T 53 G3T H26 H26 H 0 1 N N N -8.649 -30.846 -32.505 6.724 1.520 -1.810 H26 G3T 54 G3T H27 H27 H 0 1 N N N -10.021 -30.292 -33.523 5.272 0.595 -1.099 H27 G3T 55 G3T H28 H28 H 0 1 N N N -11.366 -30.607 -34.671 5.006 1.616 0.336 H28 G3T 56 G3T H29 H29 H 0 1 N N N -15.820 -25.345 -38.586 -6.612 -0.865 0.609 H29 G3T 57 G3T H30 H30 H 0 1 N N N -16.813 -24.294 -40.616 -10.165 -0.542 -0.454 H30 G3T 58 G3T H31 H31 H 0 1 N N N -17.370 -22.589 -40.516 -9.076 -1.252 0.761 H31 G3T 59 G3T H32 H32 H 0 1 N N N -19.495 -25.281 -37.956 -8.216 1.976 2.403 H32 G3T 60 G3T H33 H33 H 0 1 N N N -18.223 -26.066 -38.952 -7.938 0.218 2.430 H33 G3T 61 G3T H34 H34 H 0 1 N N N -13.115 -24.283 -35.187 -3.524 0.278 -2.303 H34 G3T 62 G3T H36 H36 H 0 1 N N N -15.112 -23.495 -36.347 -5.807 0.486 -1.851 H36 G3T 63 # # 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 G3T C25 C26 SING N N 1 G3T C25 C24 SING N N 2 G3T C26 C27 SING N N 3 G3T C24 C23 SING N N 4 G3T C27 C28 SING N N 5 G3T C23 C28 SING N N 6 G3T C23 N22 SING N N 7 G3T O01 C02 DOUB N N 8 G3T N22 C02 SING N N 9 G3T C02 N03 SING N N 10 G3T C21 C20 DOUB Y N 11 G3T C21 C04 SING Y N 12 G3T C20 C07 SING Y N 13 G3T O11 C10 SING N N 14 G3T O11 C12 SING N N 15 G3T N03 C04 SING N N 16 G3T C10 C09 SING N N 17 G3T C10 C19 SING N N 18 G3T C04 C05 DOUB Y N 19 G3T C09 O08 SING N N 20 G3T C12 C13 SING N N 21 G3T C07 O08 SING N N 22 G3T C07 C06 DOUB Y N 23 G3T C13 N14 SING N N 24 G3T C05 C06 SING Y N 25 G3T C19 N14 SING N N 26 G3T N14 C15 SING N N 27 G3T C15 C18 SING N N 28 G3T C15 C16 SING N N 29 G3T C15 C17 SING N N 30 G3T C10 H1 SING N N 31 G3T C13 H2 SING N N 32 G3T C13 H3 SING N N 33 G3T C17 H4 SING N N 34 G3T C17 H5 SING N N 35 G3T C17 H6 SING N N 36 G3T C20 H7 SING N N 37 G3T C21 H8 SING N N 38 G3T C24 H9 SING N N 39 G3T C24 H10 SING N N 40 G3T C26 H11 SING N N 41 G3T C26 H12 SING N N 42 G3T C28 H13 SING N N 43 G3T C28 H14 SING N N 44 G3T C05 H15 SING N N 45 G3T C06 H16 SING N N 46 G3T C09 H17 SING N N 47 G3T C09 H18 SING N N 48 G3T C12 H19 SING N N 49 G3T C12 H20 SING N N 50 G3T C16 H21 SING N N 51 G3T C16 H22 SING N N 52 G3T C16 H23 SING N N 53 G3T C18 H24 SING N N 54 G3T C18 H25 SING N N 55 G3T C18 H26 SING N N 56 G3T C19 H27 SING N N 57 G3T C19 H28 SING N N 58 G3T C23 H29 SING N N 59 G3T C25 H30 SING N N 60 G3T C25 H31 SING N N 61 G3T C27 H32 SING N N 62 G3T C27 H33 SING N N 63 G3T N03 H34 SING N N 64 G3T N22 H36 SING N N 65 # # 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 G3T InChI InChI 1.03 "InChI=1S/C22H35N3O3/c1-22(2,3)25-13-14-27-20(15-25)16-28-19-11-9-18(10-12-19)24-21(26)23-17-7-5-4-6-8-17/h9-12,17,20H,4-8,13-16H2,1-3H3,(H2,23,24,26)/t20-/m0/s1" G3T InChIKey InChI 1.03 PSVUAGRHPQWOOO-FQEVSTJZSA-N G3T SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)N1CCO[C@H](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1" G3T SMILES CACTVS 3.385 "CC(C)(C)N1CCO[CH](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1" G3T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)N1CCO[C@@H](C1)COc2ccc(cc2)NC(=O)NC3CCCCC3" G3T SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)N1CCOC(C1)COc2ccc(cc2)NC(=O)NC3CCCCC3" # _pdbx_chem_comp_identifier.comp_id G3T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-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 G3T "Create component" 2018-08-23 EBI G3T "Initial release" 2019-07-03 RCSB ##