data_KFA # _chem_comp.id KFA _chem_comp.name "[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N3 O3 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-29 _chem_comp.pdbx_modified_date 2019-11-01 _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 425.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFA _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 6N7Y _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 KFA C5 C1 C 0 1 Y N N 3.446 72.022 28.107 0.477 0.387 -1.127 C5 KFA 1 KFA C6 C2 C 0 1 Y N N 4.743 72.048 27.673 0.976 0.458 -2.431 C6 KFA 2 KFA N1 N1 N 0 1 Y N N 5.444 70.926 27.370 0.117 0.590 -3.450 N1 KFA 3 KFA C2 C3 C 0 1 Y N N 4.863 69.650 27.484 -1.177 0.652 -3.242 C2 KFA 4 KFA N3 N2 N 0 1 Y N N 3.545 69.603 27.917 -1.699 0.590 -2.030 N3 KFA 5 KFA C4 C4 C 0 1 Y N N 2.894 70.776 28.203 -0.931 0.461 -0.958 C4 KFA 6 KFA CAP C5 C 0 1 Y N N 2.224 76.269 28.288 3.921 -0.005 1.539 CAP KFA 7 KFA CAQ C6 C 0 1 Y N N 2.030 77.660 28.316 5.076 -0.131 2.283 CAQ KFA 8 KFA CAR C7 C 0 1 Y N N 3.123 78.532 28.319 6.308 -0.169 1.653 CAR KFA 9 KFA CAW C8 C 0 1 N N N 2.899 79.916 28.347 7.565 -0.307 2.473 CAW KFA 10 KFA CAS C9 C 0 1 Y N N 4.417 77.995 28.292 6.390 -0.083 0.275 CAS KFA 11 KFA CAT C10 C 0 1 Y N N 4.615 76.601 28.255 5.243 0.043 -0.481 CAT KFA 12 KFA CAO C11 C 0 1 Y N N 3.518 75.696 28.273 3.997 0.077 0.147 CAO KFA 13 KFA CAM C12 C 0 1 Y N N 3.725 74.340 28.179 2.763 0.211 -0.656 CAM KFA 14 KFA SAN S1 S 0 1 Y N N 5.227 73.654 27.597 2.730 0.349 -2.404 SAN KFA 15 KFA CAL C13 C 0 1 Y N N 2.885 73.279 28.372 1.533 0.253 -0.146 CAL KFA 16 KFA NAB N3 N 0 1 N N N 1.619 70.731 28.628 -1.491 0.403 0.305 NAB KFA 17 KFA CAC C14 C 0 1 N N R 0.934 69.460 28.937 -2.946 0.480 0.465 CAC KFA 18 KFA PAA P1 P 0 1 N N N -0.793 69.601 28.151 -3.402 2.129 1.092 PAA KFA 19 KFA OAE O1 O 0 1 N N N -0.532 69.586 26.496 -2.851 2.309 2.454 OAE KFA 20 KFA OAU O2 O 0 1 N N N -1.298 71.107 28.470 -2.800 3.260 0.116 OAU KFA 21 KFA OAD O3 O 0 1 N N N -1.734 68.570 28.686 -5.006 2.260 1.141 OAD KFA 22 KFA CAV C15 C 0 1 N N N 0.972 69.188 30.474 -3.406 -0.589 1.459 CAV KFA 23 KFA CAX C16 C 0 1 Y N N 2.334 69.224 30.950 -3.144 -1.957 0.883 CAX KFA 24 KFA CAY C17 C 0 1 Y N N 2.954 70.437 31.344 -4.061 -2.531 0.023 CAY KFA 25 KFA CAZ C18 C 0 1 Y N N 4.277 70.497 31.794 -3.821 -3.786 -0.506 CAZ KFA 26 KFA CBA C19 C 0 1 Y N N 5.011 69.319 31.854 -2.664 -4.466 -0.175 CBA KFA 27 KFA CBB C20 C 0 1 Y N N 4.414 68.105 31.481 -1.747 -3.891 0.685 CBB KFA 28 KFA CBC C21 C 0 1 Y N N 3.088 68.046 31.028 -1.985 -2.634 1.210 CBC KFA 29 KFA H1 H1 H 0 1 N N N 5.415 68.752 27.247 -1.838 0.758 -4.089 H1 KFA 30 KFA H2 H2 H 0 1 N N N 1.362 75.619 28.278 2.961 0.025 2.031 H2 KFA 31 KFA H3 H3 H 0 1 N N N 1.027 78.060 28.335 5.019 -0.198 3.359 H3 KFA 32 KFA H4 H4 H 0 1 N N N 2.827 80.297 27.318 7.801 -1.363 2.602 H4 KFA 33 KFA H5 H5 H 0 1 N N N 1.960 80.125 28.881 8.389 0.189 1.960 H5 KFA 34 KFA H6 H6 H 0 1 N N N 3.734 80.412 28.864 7.415 0.154 3.449 H6 KFA 35 KFA H7 H7 H 0 1 N N N 5.271 78.656 28.300 7.354 -0.115 -0.210 H7 KFA 36 KFA H8 H8 H 0 1 N N N 5.621 76.211 28.212 5.308 0.106 -1.557 H8 KFA 37 KFA H9 H9 H 0 1 N N N 1.865 73.400 28.704 1.339 0.188 0.915 H9 KFA 38 KFA H11 H11 H 0 1 N N N 1.585 71.276 29.466 -0.922 0.312 1.084 H11 KFA 39 KFA H12 H12 H 0 1 N N N 1.427 68.627 28.414 -3.427 0.311 -0.498 H12 KFA 40 KFA H13 H13 H 0 1 N N N -1.325 71.610 27.664 -1.837 3.240 0.039 H13 KFA 41 KFA H14 H14 H 0 1 N N N -2.058 68.035 27.971 -5.430 1.664 1.773 H14 KFA 42 KFA H15 H15 H 0 1 N N N 0.384 69.958 30.995 -2.856 -0.477 2.393 H15 KFA 43 KFA H16 H16 H 0 1 N N N 0.541 68.197 30.679 -4.473 -0.473 1.649 H16 KFA 44 KFA H17 H17 H 0 1 N N N 2.382 71.351 31.295 -4.965 -2.000 -0.236 H17 KFA 45 KFA H18 H18 H 0 1 N N N 4.718 71.438 32.088 -4.538 -4.235 -1.177 H18 KFA 46 KFA H19 H19 H 0 1 N N N 6.038 69.337 32.187 -2.477 -5.446 -0.587 H19 KFA 47 KFA H20 H20 H 0 1 N N N 4.990 67.194 31.544 -0.843 -4.422 0.944 H20 KFA 48 KFA H21 H21 H 0 1 N N N 2.652 67.100 30.742 -1.266 -2.184 1.879 H21 KFA 49 # # 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 KFA OAE PAA DOUB N N 1 KFA N1 C2 DOUB Y N 2 KFA N1 C6 SING Y N 3 KFA C2 N3 SING Y N 4 KFA SAN C6 SING Y N 5 KFA SAN CAM SING Y N 6 KFA C6 C5 DOUB Y N 7 KFA N3 C4 DOUB Y N 8 KFA C5 C4 SING Y N 9 KFA C5 CAL SING Y N 10 KFA PAA OAU SING N N 11 KFA PAA OAD SING N N 12 KFA PAA CAC SING N N 13 KFA CAM CAO SING N N 14 KFA CAM CAL DOUB Y N 15 KFA C4 NAB SING N N 16 KFA CAT CAO DOUB Y N 17 KFA CAT CAS SING Y N 18 KFA CAO CAP SING Y N 19 KFA CAP CAQ DOUB Y N 20 KFA CAS CAR DOUB Y N 21 KFA CAQ CAR SING Y N 22 KFA CAR CAW SING N N 23 KFA NAB CAC SING N N 24 KFA CAC CAV SING N N 25 KFA CAV CAX SING N N 26 KFA CAX CBC DOUB Y N 27 KFA CAX CAY SING Y N 28 KFA CBC CBB SING Y N 29 KFA CAY CAZ DOUB Y N 30 KFA CBB CBA DOUB Y N 31 KFA CAZ CBA SING Y N 32 KFA C2 H1 SING N N 33 KFA CAP H2 SING N N 34 KFA CAQ H3 SING N N 35 KFA CAW H4 SING N N 36 KFA CAW H5 SING N N 37 KFA CAW H6 SING N N 38 KFA CAS H7 SING N N 39 KFA CAT H8 SING N N 40 KFA CAL H9 SING N N 41 KFA NAB H11 SING N N 42 KFA CAC H12 SING N N 43 KFA OAU H13 SING N N 44 KFA OAD H14 SING N N 45 KFA CAV H15 SING N N 46 KFA CAV H16 SING N N 47 KFA CAY H17 SING N N 48 KFA CAZ H18 SING N N 49 KFA CBA H19 SING N N 50 KFA CBB H20 SING N N 51 KFA CBC H21 SING N N 52 # # 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 KFA SMILES ACDLabs 12.01 "c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4)P(O)(O)=O" KFA InChI InChI 1.03 "InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1" KFA InChIKey InChI 1.03 UYKRLVOVLULTHW-LJQANCHMSA-N KFA SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)[P](O)(O)=O)c3c2" KFA SMILES CACTVS 3.385 "Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2" KFA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O" KFA SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)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 KFA "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid" KFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{R})-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KFA "Create component" 2018-11-29 RCSB KFA "Initial release" 2019-11-06 RCSB ##