data_6RM # _chem_comp.id 6RM _chem_comp.name "7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-07 _chem_comp.pdbx_modified_date 2016-07-08 _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 360.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RM _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 5KCJ _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 6RM C4 C1 C 0 1 N N N 14.327 -13.991 -26.694 0.107 1.334 -0.853 C4 6RM 1 6RM C14 C2 C 0 1 N N R 16.201 -10.247 -28.052 -4.184 0.712 -0.383 C14 6RM 2 6RM C5 C3 C 0 1 N N N 15.141 -14.779 -25.953 0.916 0.220 -0.779 C5 6RM 3 6RM C6 C4 C 0 1 N N N 16.870 -13.323 -26.160 -0.945 -1.107 -0.446 C6 6RM 4 6RM C11 C5 C 0 1 Y N N 11.668 -14.474 -21.938 7.163 0.174 0.417 C11 6RM 5 6RM C7 C6 C 0 1 N N N 14.758 -16.133 -25.471 2.410 0.350 -0.925 C7 6RM 6 6RM C8 C7 C 0 1 Y N N 12.833 -15.615 -24.107 4.400 0.047 0.340 C8 6RM 7 6RM C9 C8 C 0 1 Y N N 11.520 -15.901 -23.804 5.079 -0.294 1.501 C9 6RM 8 6RM C10 C9 C 0 1 Y N N 10.922 -15.320 -22.705 6.458 -0.230 1.538 C10 6RM 9 6RM C12 C10 C 0 1 Y N N 12.967 -14.168 -22.220 6.487 0.520 -0.740 C12 6RM 10 6RM C13 C11 C 0 1 Y N N 13.552 -14.742 -23.328 5.107 0.457 -0.780 C13 6RM 11 6RM N1 N1 N 0 1 N N N 16.430 -14.438 -25.665 0.361 -0.969 -0.578 N1 6RM 12 6RM C3 C12 C 0 1 N N N 14.791 -12.765 -27.235 -1.273 1.188 -0.708 C3 6RM 13 6RM F F1 F 0 1 N N N 11.092 -13.896 -20.865 8.512 0.236 0.454 F 6RM 14 6RM O1 O1 O 0 1 N N N 13.398 -16.268 -25.159 3.043 -0.016 0.303 O1 6RM 15 6RM O O2 O 0 1 N N N 14.151 -12.034 -27.926 -2.002 2.166 -0.762 O 6RM 16 6RM S S1 S 0 1 N N N 18.492 -12.769 -25.947 -1.952 -2.539 -0.174 S 6RM 17 6RM C1 C13 C 0 1 N N N 18.145 -11.369 -26.889 -3.472 -1.628 -0.139 C1 6RM 18 6RM C C14 C 0 1 N N N 19.246 -10.396 -27.169 -4.861 -2.177 0.063 C 6RM 19 6RM N N2 N 0 1 N N N 16.140 -12.450 -26.922 -1.805 -0.052 -0.497 N 6RM 20 6RM C2 C15 C 0 1 N N N 16.875 -11.355 -27.295 -3.131 -0.366 -0.336 C2 6RM 21 6RM C16 C16 C 0 1 N N R 15.338 -9.350 -27.204 -5.234 0.723 0.730 C16 6RM 22 6RM C15 C17 C 0 1 N N N 16.588 -8.829 -27.800 -4.138 1.791 0.701 C15 6RM 23 6RM C17 C18 C 0 1 N N N 13.993 -8.864 -27.700 -6.653 1.156 0.358 C17 6RM 24 6RM O2 O3 O 0 1 N N N 12.933 -9.371 -26.921 -7.513 0.993 1.487 O2 6RM 25 6RM H1 H1 H 0 1 N N N 13.309 -14.301 -26.876 0.538 2.311 -1.016 H1 6RM 26 6RM H3 H3 H 0 1 N N N 15.824 -10.491 -29.056 -4.504 1.013 -1.380 H3 6RM 27 6RM H4 H4 H 0 1 N N N 15.006 -16.862 -26.257 2.756 -0.308 -1.722 H4 6RM 28 6RM H5 H5 H 0 1 N N N 15.343 -16.356 -24.567 2.662 1.382 -1.171 H5 6RM 29 6RM H6 H6 H 0 1 N N N 10.958 -16.581 -24.427 4.529 -0.614 2.374 H6 6RM 30 6RM H7 H7 H 0 1 N N N 9.891 -15.529 -22.459 6.987 -0.497 2.441 H7 6RM 31 6RM H8 H8 H 0 1 N N N 13.524 -13.491 -21.589 7.038 0.839 -1.613 H8 6RM 32 6RM H9 H9 H 0 1 N N N 14.574 -14.506 -23.583 4.580 0.723 -1.684 H9 6RM 33 6RM H10 H10 H 0 1 N N N 20.175 -10.748 -26.697 -4.809 -3.258 0.191 H10 6RM 34 6RM H11 H11 H 0 1 N N N 19.395 -10.314 -28.256 -5.304 -1.727 0.952 H11 6RM 35 6RM H12 H12 H 0 1 N N N 18.977 -9.411 -26.760 -5.474 -1.943 -0.807 H12 6RM 36 6RM H13 H13 H 0 1 N N N 15.382 -9.554 -26.124 -5.163 -0.049 1.496 H13 6RM 37 6RM H14 H14 H 0 1 N N N 17.450 -8.603 -27.155 -3.348 1.722 1.448 H14 6RM 38 6RM H15 H15 H 0 1 N N N 16.540 -8.095 -28.618 -4.429 2.802 0.416 H15 6RM 39 6RM H16 H16 H 0 1 N N N 13.973 -7.765 -27.656 -6.646 2.203 0.054 H16 6RM 40 6RM H17 H17 H 0 1 N N N 13.858 -9.192 -28.741 -7.016 0.542 -0.467 H17 6RM 41 6RM H18 H18 H 0 1 N N N 12.107 -9.046 -27.260 -8.431 1.249 1.323 H18 6RM 42 # 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 6RM C14 C15 SING N N 1 6RM C14 C2 SING N N 2 6RM C14 C16 SING N N 3 6RM O C3 DOUB N N 4 6RM C15 C16 SING N N 5 6RM C17 C16 SING N N 6 6RM C17 O2 SING N N 7 6RM C2 N SING N N 8 6RM C2 C1 DOUB N N 9 6RM C3 N SING N N 10 6RM C3 C4 SING N N 11 6RM C C1 SING N N 12 6RM N C6 SING N N 13 6RM C1 S SING N N 14 6RM C4 C5 DOUB N N 15 6RM C6 S SING N N 16 6RM C6 N1 DOUB N N 17 6RM C5 N1 SING N N 18 6RM C5 C7 SING N N 19 6RM C7 O1 SING N N 20 6RM O1 C8 SING N N 21 6RM C8 C9 DOUB Y N 22 6RM C8 C13 SING Y N 23 6RM C9 C10 SING Y N 24 6RM C13 C12 DOUB Y N 25 6RM C10 C11 DOUB Y N 26 6RM C12 C11 SING Y N 27 6RM C11 F SING N N 28 6RM C4 H1 SING N N 29 6RM C14 H3 SING N N 30 6RM C7 H4 SING N N 31 6RM C7 H5 SING N N 32 6RM C9 H6 SING N N 33 6RM C10 H7 SING N N 34 6RM C12 H8 SING N N 35 6RM C13 H9 SING N N 36 6RM C H10 SING N N 37 6RM C H11 SING N N 38 6RM C H12 SING N N 39 6RM C16 H13 SING N N 40 6RM C15 H14 SING N N 41 6RM C15 H15 SING N N 42 6RM C17 H16 SING N N 43 6RM C17 H17 SING N N 44 6RM O2 H18 SING N N 45 # 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 6RM InChI InChI 1.03 "InChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m0/s1" 6RM InChIKey InChI 1.03 CJDCZVBFZVDWJU-XHDPSFHLSA-N 6RM SMILES_CANONICAL CACTVS 3.385 "CC1=C([C@@H]2C[C@H]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1" 6RM SMILES CACTVS 3.385 "CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1" 6RM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)[C@@H]4C[C@H]4CO" 6RM SMILES "OpenEye OEToolkits" 2.0.5 "CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)C4CC4CO" # 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 6RM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6RM "Create component" 2016-06-07 RCSB 6RM "Initial release" 2016-07-13 RCSB #