data_KU7 # _chem_comp.id KU7 _chem_comp.name "2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 F N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-27 _chem_comp.pdbx_modified_date 2018-04-27 _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 496.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KU7 _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 5WA6 _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 KU7 C1 C1 C 0 1 N N N 491.977 194.444 558.183 0.880 3.031 0.279 C1 KU7 1 KU7 C10 C2 C 0 1 N N S 491.199 193.161 557.973 2.304 3.415 -0.030 C10 KU7 2 KU7 C11 C3 C 0 1 N N N 492.600 191.241 557.435 3.506 2.506 -1.888 C11 KU7 3 KU7 C12 C4 C 0 1 N N N 491.515 192.522 555.593 3.268 1.111 0.186 C12 KU7 4 KU7 C13 C5 C 0 1 N N N 490.512 193.578 555.217 4.138 0.025 -0.394 C13 KU7 5 KU7 C14 C6 C 0 1 Y N N 488.886 197.946 557.013 6.114 -4.485 -0.826 C14 KU7 6 KU7 C15 C7 C 0 1 Y N N 490.174 198.165 556.558 5.389 -4.523 0.350 C15 KU7 7 KU7 C16 C8 C 0 1 Y N N 490.873 197.128 555.988 4.722 -3.393 0.789 C16 KU7 8 KU7 C17 C9 C 0 1 Y N N 490.326 195.858 555.850 4.781 -2.221 0.046 C17 KU7 9 KU7 C18 C10 C 0 1 Y N N 489.033 195.657 556.318 5.509 -2.187 -1.133 C18 KU7 10 KU7 C19 C11 C 0 1 Y N N 488.320 196.701 556.893 6.178 -3.317 -1.564 C19 KU7 11 KU7 C2 C12 C 0 1 N N N 493.887 195.670 557.753 -0.702 1.353 0.496 C2 KU7 12 KU7 C20 C13 C 0 1 Y N N 492.761 193.778 550.377 -8.829 -1.691 -0.830 C20 KU7 13 KU7 C21 C14 C 0 1 Y N N 492.861 192.618 551.108 -8.067 -1.372 -1.939 C21 KU7 14 KU7 C22 C15 C 0 1 Y N N 493.701 192.547 552.207 -6.688 -1.365 -1.852 C22 KU7 15 KU7 C23 C16 C 0 1 Y N N 494.451 193.657 552.564 -6.069 -1.679 -0.651 C23 KU7 16 KU7 C24 C17 C 0 1 Y N N 494.348 194.831 551.832 -6.836 -1.999 0.460 C24 KU7 17 KU7 C25 C18 C 0 1 Y N N 493.502 194.878 550.737 -8.214 -2.005 0.368 C25 KU7 18 KU7 C3 C19 C 0 1 N N N 493.450 196.706 558.523 -1.676 2.278 0.838 C3 KU7 19 KU7 C4 C20 C 0 1 N N N 492.218 196.619 559.166 -1.286 3.694 0.886 C4 KU7 20 KU7 C5 C21 C 0 1 N N N 495.210 195.731 557.036 -1.033 -0.088 0.430 C5 KU7 21 KU7 C6 C22 C 0 1 N N N 496.598 194.637 555.338 -2.623 -1.924 0.625 C6 KU7 22 KU7 C7 C23 C 0 1 N N N 496.159 194.695 553.897 -4.141 -2.113 0.670 C7 KU7 23 KU7 C8 C24 C 0 1 N N N 492.654 191.545 558.916 3.566 4.050 -1.996 C8 KU7 24 KU7 C9 C25 C 0 1 N N N 491.294 192.182 559.154 2.330 4.470 -1.157 C9 KU7 25 KU7 F1 F1 F 0 1 N N N 492.128 197.328 555.541 4.013 -3.430 1.939 F1 KU7 26 KU7 N1 N1 N 0 1 N N N 493.164 194.554 557.583 0.547 1.775 0.228 N1 KU7 27 KU7 N2 N2 N 0 1 N N N 491.501 195.458 558.969 -0.002 4.007 0.604 N2 KU7 28 KU7 N3 N3 N 0 1 N N N 495.466 194.689 556.249 -2.310 -0.494 0.577 N3 KU7 29 KU7 N4 N4 N 0 1 N N N 491.767 192.327 556.898 3.045 2.241 -0.513 N4 KU7 30 KU7 O1 O1 O 0 1 N N N 494.142 197.838 558.720 -2.944 1.890 1.119 O1 KU7 31 KU7 O2 O2 O 0 1 N N N 491.751 197.515 559.886 -2.093 4.558 1.180 O2 KU7 32 KU7 O3 O3 O 0 1 N N N 495.957 196.701 557.158 -0.153 -0.906 0.244 O3 KU7 33 KU7 O4 O4 O 0 1 N N N 495.278 193.595 553.653 -4.713 -1.674 -0.563 O4 KU7 34 KU7 O5 O5 O 0 1 N N N 491.089 194.875 555.282 4.127 -1.109 0.475 O5 KU7 35 KU7 O6 O6 O 0 1 N N N 492.068 191.836 554.740 2.768 0.967 1.281 O6 KU7 36 KU7 H1 H1 H 0 1 N N N 490.143 193.391 557.766 2.782 3.816 0.864 H1 KU7 37 KU7 H2 H2 H 0 1 N N N 492.137 190.261 557.250 2.796 2.103 -2.611 H2 KU7 38 KU7 H3 H3 H 0 1 N N N 493.607 191.260 556.992 4.494 2.076 -2.049 H3 KU7 39 KU7 H4 H4 H 0 1 N N N 489.660 193.528 555.911 3.755 -0.263 -1.373 H4 KU7 40 KU7 H5 H5 H 0 1 N N N 490.161 193.392 554.191 5.158 0.394 -0.498 H5 KU7 41 KU7 H6 H6 H 0 1 N N N 488.327 198.753 557.462 6.634 -5.367 -1.168 H6 KU7 42 KU7 H7 H7 H 0 1 N N N 490.626 199.142 556.650 5.344 -5.435 0.927 H7 KU7 43 KU7 H8 H8 H 0 1 N N N 488.579 194.681 556.234 5.557 -1.277 -1.713 H8 KU7 44 KU7 H9 H9 H 0 1 N N N 487.314 196.532 557.248 6.745 -3.291 -2.483 H9 KU7 45 KU7 H10 H10 H 0 1 N N N 492.102 193.825 549.523 -9.907 -1.692 -0.899 H10 KU7 46 KU7 H11 H11 H 0 1 N N N 492.279 191.754 550.823 -8.550 -1.128 -2.874 H11 KU7 47 KU7 H12 H12 H 0 1 N N N 493.771 191.635 552.781 -6.094 -1.116 -2.718 H12 KU7 48 KU7 H13 H13 H 0 1 N N N 494.923 195.701 552.114 -6.356 -2.244 1.396 H13 KU7 49 KU7 H14 H14 H 0 1 N N N 493.424 195.788 550.160 -8.812 -2.253 1.232 H14 KU7 50 KU7 H15 H15 H 0 1 N N N 497.147 193.699 555.506 -2.175 -2.365 1.515 H15 KU7 51 KU7 H16 H16 H 0 1 N N N 497.260 195.491 555.543 -2.223 -2.413 -0.263 H16 KU7 52 KU7 H17 H17 H 0 1 N N N 497.036 194.623 553.237 -4.371 -3.167 0.823 H17 KU7 53 KU7 H18 H18 H 0 1 N N N 495.634 195.642 553.706 -4.555 -1.528 1.492 H18 KU7 54 KU7 H19 H19 H 0 1 N N N 492.775 190.626 559.509 4.486 4.437 -1.557 H19 KU7 55 KU7 H20 H20 H 0 1 N N N 493.470 192.244 559.152 3.463 4.374 -3.032 H20 KU7 56 KU7 H21 H21 H 0 1 N N N 491.262 192.712 560.118 1.421 4.417 -1.756 H21 KU7 57 KU7 H22 H22 H 0 1 N N N 490.489 191.433 559.120 2.465 5.470 -0.746 H22 KU7 58 KU7 H23 H23 H 0 1 N N N 490.610 195.354 559.412 0.288 4.932 0.634 H23 KU7 59 KU7 H24 H24 H 0 1 N N N 494.849 193.903 556.286 -3.021 0.161 0.651 H24 KU7 60 KU7 H25 H25 H 0 1 N N N 494.966 197.792 558.249 -3.538 2.619 1.345 H25 KU7 61 # 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 KU7 C20 C25 DOUB Y N 1 KU7 C20 C21 SING Y N 2 KU7 C25 C24 SING Y N 3 KU7 C21 C22 DOUB Y N 4 KU7 C24 C23 DOUB Y N 5 KU7 C22 C23 SING Y N 6 KU7 C23 O4 SING N N 7 KU7 O4 C7 SING N N 8 KU7 C7 C6 SING N N 9 KU7 O6 C12 DOUB N N 10 KU7 C13 O5 SING N N 11 KU7 C13 C12 SING N N 12 KU7 O5 C17 SING N N 13 KU7 C6 N3 SING N N 14 KU7 F1 C16 SING N N 15 KU7 C12 N4 SING N N 16 KU7 C17 C16 DOUB Y N 17 KU7 C17 C18 SING Y N 18 KU7 C16 C15 SING Y N 19 KU7 N3 C5 SING N N 20 KU7 C18 C19 DOUB Y N 21 KU7 C15 C14 DOUB Y N 22 KU7 C19 C14 SING Y N 23 KU7 N4 C11 SING N N 24 KU7 N4 C10 SING N N 25 KU7 C5 O3 DOUB N N 26 KU7 C5 C2 SING N N 27 KU7 C11 C8 SING N N 28 KU7 N1 C2 SING N N 29 KU7 N1 C1 DOUB N N 30 KU7 C2 C3 DOUB N N 31 KU7 C10 C1 SING N N 32 KU7 C10 C9 SING N N 33 KU7 C1 N2 SING N N 34 KU7 C3 O1 SING N N 35 KU7 C3 C4 SING N N 36 KU7 C8 C9 SING N N 37 KU7 N2 C4 SING N N 38 KU7 C4 O2 DOUB N N 39 KU7 C10 H1 SING N N 40 KU7 C11 H2 SING N N 41 KU7 C11 H3 SING N N 42 KU7 C13 H4 SING N N 43 KU7 C13 H5 SING N N 44 KU7 C14 H6 SING N N 45 KU7 C15 H7 SING N N 46 KU7 C18 H8 SING N N 47 KU7 C19 H9 SING N N 48 KU7 C20 H10 SING N N 49 KU7 C21 H11 SING N N 50 KU7 C22 H12 SING N N 51 KU7 C24 H13 SING N N 52 KU7 C25 H14 SING N N 53 KU7 C6 H15 SING N N 54 KU7 C6 H16 SING N N 55 KU7 C7 H17 SING N N 56 KU7 C7 H18 SING N N 57 KU7 C8 H19 SING N N 58 KU7 C8 H20 SING N N 59 KU7 C9 H21 SING N N 60 KU7 C9 H22 SING N N 61 KU7 N2 H23 SING N N 62 KU7 N3 H24 SING N N 63 KU7 O1 H25 SING N N 64 # 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 KU7 SMILES ACDLabs 12.01 "C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C3CCCN3C(COc4c(cccc4)F)=O" KU7 InChI InChI 1.03 "InChI=1S/C25H25FN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1" KU7 InChIKey InChI 1.03 JUQCRNPUGAGYNP-SFHVURJKSA-N KU7 SMILES_CANONICAL CACTVS 3.385 "OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4" KU7 SMILES CACTVS 3.385 "OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4" KU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)COc4ccccc4F)O" KU7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)COc4ccccc4F)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 KU7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide" KU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2~{S})-1-[2-(2-fluoranylphenoxy)ethanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenoxyethyl)-1~{H}-pyrimidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KU7 "Create component" 2017-06-27 RCSB KU7 "Initial release" 2018-05-02 RCSB #