data_FKM # _chem_comp.id FKM _chem_comp.name "N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methoxy]-1-propanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-04 _chem_comp.pdbx_modified_date 2017-10-27 _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 451.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKM _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 5H4J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 FKM O16 O1 O 0 1 N N N 4.607 3.920 27.036 0.444 1.622 1.587 O16 FKM 1 FKM S14 S1 S 0 1 N N N 4.994 3.841 25.659 -0.144 0.329 1.568 S14 FKM 2 FKM O15 O2 O 0 1 N N N 4.316 4.728 24.746 -0.595 -0.289 2.765 O15 FKM 3 FKM C13 C1 C 0 1 N N N 6.656 4.288 25.711 -1.418 0.228 0.280 C13 FKM 4 FKM C12 C2 C 0 1 N N N 7.522 3.295 26.563 -2.605 1.112 0.667 C12 FKM 5 FKM C11 C3 C 0 1 N N N 9.011 3.491 26.262 -3.679 1.027 -0.419 C11 FKM 6 FKM O10 O3 O 0 1 N N N 9.420 4.849 26.500 -4.788 1.853 -0.058 O10 FKM 7 FKM C9 C4 C 0 1 N N N 10.746 5.110 26.180 -5.853 1.845 -1.011 C9 FKM 8 FKM N4 N1 N 0 1 N N N 10.846 5.191 24.700 -6.665 0.639 -0.826 N4 FKM 9 FKM C3 C5 C 0 1 N N N 11.574 4.195 24.032 -7.871 0.732 -0.238 C3 FKM 10 FKM O8 O4 O 0 1 N N N 12.134 3.271 24.679 -8.276 1.817 0.133 O8 FKM 11 FKM N2 N2 N 0 1 N N N 11.716 4.258 22.705 -8.638 -0.359 -0.056 N2 FKM 12 FKM C5 C6 C 0 1 N N N 10.292 6.206 23.985 -6.191 -0.570 -1.257 C5 FKM 13 FKM C6 C7 C 0 1 N N N 10.414 6.264 22.602 -6.939 -1.681 -1.087 C6 FKM 14 FKM C1 C8 C 0 1 N N N 11.126 5.240 21.960 -8.204 -1.570 -0.462 C1 FKM 15 FKM O7 O5 O 0 1 N N N 11.213 5.211 20.757 -8.897 -2.558 -0.297 O7 FKM 16 FKM N17 N3 N 0 1 N N N 4.828 2.377 25.096 1.068 -0.663 1.029 N17 FKM 17 FKM C18 C9 C 0 1 N N R 4.887 1.995 23.677 1.799 -0.327 -0.195 C18 FKM 18 FKM C19 C10 C 0 1 N N N 4.178 0.676 23.431 1.170 -1.059 -1.382 C19 FKM 19 FKM C20 C11 C 0 1 Y N N 6.305 1.986 23.202 3.239 -0.749 -0.052 C20 FKM 20 FKM C25 C12 C 0 1 Y N N 6.769 2.959 22.301 3.550 -1.949 0.561 C25 FKM 21 FKM C24 C13 C 0 1 Y N N 8.091 2.944 21.905 4.870 -2.338 0.694 C24 FKM 22 FKM C23 C14 C 0 1 Y N N 9.047 2.057 22.409 5.882 -1.528 0.216 C23 FKM 23 FKM C22 C15 C 0 1 Y N N 8.595 1.061 23.292 5.573 -0.324 -0.398 C22 FKM 24 FKM C21 C16 C 0 1 Y N N 7.249 1.040 23.690 4.247 0.062 -0.536 C21 FKM 25 FKM O26 O6 O 0 1 N N N 9.525 0.168 23.760 6.566 0.475 -0.869 O26 FKM 26 FKM C27 C17 C 0 1 N N N 9.123 -0.881 24.641 7.898 -0.041 -0.808 C27 FKM 27 FKM C31 C18 C 0 1 N N N 10.241 -1.917 24.658 8.779 0.646 -1.866 C31 FKM 28 FKM C30 C19 C 0 1 N N N 10.366 -2.394 26.094 9.911 1.360 -1.099 C30 FKM 29 FKM C29 C20 C 0 1 N N N 9.775 -1.326 27.016 10.008 0.588 0.240 C29 FKM 30 FKM C28 C21 C 0 1 N N N 9.054 -0.370 26.078 8.526 0.278 0.564 C28 FKM 31 FKM H1 H1 H 0 1 N N N 7.048 4.305 24.684 -1.003 0.570 -0.668 H1 FKM 32 FKM H2 H2 H 0 1 N N N 6.737 5.293 26.151 -1.752 -0.805 0.180 H2 FKM 33 FKM H3 H3 H 0 1 N N N 7.341 3.481 27.632 -3.019 0.770 1.615 H3 FKM 34 FKM H4 H4 H 0 1 N N N 7.236 2.262 26.317 -2.271 2.145 0.767 H4 FKM 35 FKM H5 H5 H 0 1 N N N 9.199 3.240 25.208 -3.265 1.369 -1.368 H5 FKM 36 FKM H6 H6 H 0 1 N N N 9.598 2.822 26.908 -4.013 -0.006 -0.520 H6 FKM 37 FKM H7 H7 H 0 1 N N N 11.388 4.300 26.555 -6.476 2.728 -0.867 H7 FKM 38 FKM H8 H8 H 0 1 N N N 11.059 6.064 26.629 -5.439 1.853 -2.019 H8 FKM 39 FKM H9 H9 H 0 1 N N N 12.271 3.566 22.243 -9.506 -0.275 0.370 H9 FKM 40 FKM H10 H10 H 0 1 N N N 9.747 6.982 24.502 -5.223 -0.635 -1.732 H10 FKM 41 FKM H11 H11 H 0 1 N N N 9.974 7.073 22.038 -6.577 -2.641 -1.423 H11 FKM 42 FKM H12 H12 H 0 1 N N N 3.931 2.072 25.415 1.293 -1.466 1.524 H12 FKM 43 FKM H13 H13 H 0 1 N N N 4.351 2.764 23.101 1.751 0.748 -0.364 H13 FKM 44 FKM H14 H14 H 0 1 N N N 3.143 0.741 23.799 1.219 -2.135 -1.214 H14 FKM 45 FKM H15 H15 H 0 1 N N N 4.171 0.459 22.353 0.129 -0.754 -1.486 H15 FKM 46 FKM H16 H16 H 0 1 N N N 4.706 -0.129 23.963 1.714 -0.809 -2.293 H16 FKM 47 FKM H17 H17 H 0 1 N N N 6.096 3.713 21.921 2.760 -2.583 0.936 H17 FKM 48 FKM H18 H18 H 0 1 N N N 8.406 3.661 21.161 5.110 -3.276 1.173 H18 FKM 49 FKM H19 H19 H 0 1 N N N 10.088 2.134 22.132 6.913 -1.832 0.321 H19 FKM 50 FKM H20 H20 H 0 1 N N N 6.920 0.283 24.387 4.003 0.997 -1.019 H20 FKM 51 FKM H21 H21 H 0 1 N N N 8.168 -1.338 24.341 7.888 -1.119 -0.974 H21 FKM 52 FKM H22 H22 H 0 1 N N N 9.988 -2.760 23.998 9.197 -0.097 -2.544 H22 FKM 53 FKM H23 H23 H 0 1 N N N 11.186 -1.462 24.325 8.191 1.374 -2.426 H23 FKM 54 FKM H24 H24 H 0 1 N N N 9.816 -3.338 26.220 10.849 1.287 -1.650 H24 FKM 55 FKM H25 H25 H 0 1 N N N 11.426 -2.552 26.341 9.653 2.403 -0.921 H25 FKM 56 FKM H26 H26 H 0 1 N N N 10.571 -0.804 27.567 10.577 -0.333 0.115 H26 FKM 57 FKM H27 H27 H 0 1 N N N 9.070 -1.776 27.730 10.453 1.213 1.015 H27 FKM 58 FKM H28 H28 H 0 1 N N N 9.530 0.620 26.134 8.043 1.147 1.011 H28 FKM 59 FKM H29 H29 H 0 1 N N N 8.000 -0.288 26.383 8.452 -0.584 1.227 H29 FKM 60 # 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 FKM O7 C1 DOUB N N 1 FKM C24 C25 DOUB Y N 2 FKM C24 C23 SING Y N 3 FKM C1 C6 SING N N 4 FKM C1 N2 SING N N 5 FKM C25 C20 SING Y N 6 FKM C23 C22 DOUB Y N 7 FKM C6 C5 DOUB N N 8 FKM N2 C3 SING N N 9 FKM C20 C18 SING N N 10 FKM C20 C21 DOUB Y N 11 FKM C22 C21 SING Y N 12 FKM C22 O26 SING N N 13 FKM C19 C18 SING N N 14 FKM C18 N17 SING N N 15 FKM O26 C27 SING N N 16 FKM C5 N4 SING N N 17 FKM C3 O8 DOUB N N 18 FKM C3 N4 SING N N 19 FKM C27 C31 SING N N 20 FKM C27 C28 SING N N 21 FKM C31 C30 SING N N 22 FKM N4 C9 SING N N 23 FKM O15 S14 DOUB N N 24 FKM N17 S14 SING N N 25 FKM S14 C13 SING N N 26 FKM S14 O16 DOUB N N 27 FKM C13 C12 SING N N 28 FKM C28 C29 SING N N 29 FKM C30 C29 SING N N 30 FKM C9 O10 SING N N 31 FKM C11 O10 SING N N 32 FKM C11 C12 SING N N 33 FKM C13 H1 SING N N 34 FKM C13 H2 SING N N 35 FKM C12 H3 SING N N 36 FKM C12 H4 SING N N 37 FKM C11 H5 SING N N 38 FKM C11 H6 SING N N 39 FKM C9 H7 SING N N 40 FKM C9 H8 SING N N 41 FKM N2 H9 SING N N 42 FKM C5 H10 SING N N 43 FKM C6 H11 SING N N 44 FKM N17 H12 SING N N 45 FKM C18 H13 SING N N 46 FKM C19 H14 SING N N 47 FKM C19 H15 SING N N 48 FKM C19 H16 SING N N 49 FKM C25 H17 SING N N 50 FKM C24 H18 SING N N 51 FKM C23 H19 SING N N 52 FKM C21 H20 SING N N 53 FKM C27 H21 SING N N 54 FKM C31 H22 SING N N 55 FKM C31 H23 SING N N 56 FKM C30 H24 SING N N 57 FKM C30 H25 SING N N 58 FKM C29 H26 SING N N 59 FKM C29 H27 SING N N 60 FKM C28 H28 SING N N 61 FKM C28 H29 SING N N 62 # 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 FKM InChI InChI 1.03 "InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1" FKM InChIKey InChI 1.03 AMCGLRWKUQPNKD-MRXNPFEDSA-N FKM SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2" FKM SMILES CACTVS 3.385 "C[CH](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2" FKM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1cccc(c1)OC2CCCC2)NS(=O)(=O)CCCOCN3C=CC(=O)NC3=O" FKM SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1cccc(c1)OC2CCCC2)NS(=O)(=O)CCCOCN3C=CC(=O)NC3=O" # 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 FKM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[2,4-bis(oxidanylidene)pyrimidin-1-yl]methoxy]-~{N}-[(1~{R})-1-(3-cyclopentyloxyphenyl)ethyl]propane-1-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FKM "Create component" 2016-11-04 PDBJ FKM "Initial release" 2017-11-01 RCSB #