data_JKQ # _chem_comp.id JKQ _chem_comp.name "(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-08 _chem_comp.pdbx_modified_date 2019-08-02 _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 366.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JKQ _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 6QXJ _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 JKQ N1 N1 N 0 1 Y N N 14.339 54.491 -3.013 -4.015 1.298 -0.280 N1 JKQ 1 JKQ N3 N2 N 0 1 N N N 14.825 57.781 -5.533 0.038 1.785 -0.055 N3 JKQ 2 JKQ C4 C1 C 0 1 Y N N 12.180 57.305 -3.919 -1.236 -1.001 0.005 C4 JKQ 3 JKQ C5 C2 C 0 1 Y N N 13.401 56.533 -3.985 -1.887 0.299 -0.099 C5 JKQ 4 JKQ C6 C3 C 0 1 Y N N 13.353 55.385 -3.123 -3.275 0.185 -0.179 C6 JKQ 5 JKQ C7 C4 C 0 1 Y N N 15.435 54.763 -3.725 -3.454 2.484 -0.304 C7 JKQ 6 JKQ C8 C5 C 0 1 Y N N 14.608 56.712 -4.729 -1.332 1.603 -0.130 C8 JKQ 7 JKQ C10 C6 C 0 1 N N N 15.830 59.262 -7.200 0.767 3.586 -1.540 C10 JKQ 8 JKQ C13 C7 C 0 1 Y N N 11.952 58.459 -6.104 0.935 -1.789 -0.916 C13 JKQ 9 JKQ C15 C8 C 0 1 Y N N 11.408 60.814 -6.192 2.992 -1.441 0.324 C15 JKQ 10 JKQ C17 C9 C 0 1 Y N N 11.697 59.911 -8.262 3.348 -2.529 -1.666 C17 JKQ 11 JKQ C1 C10 C 0 1 N N N 8.798 56.126 -2.753 -1.584 -3.894 1.574 C1 JKQ 12 JKQ O1 O1 O 0 1 N N N 17.529 56.409 -7.275 2.646 4.280 0.689 O1 JKQ 13 JKQ S1 S1 S 0 1 Y N N 11.839 55.310 -2.290 -3.739 -1.509 -0.123 S1 JKQ 14 JKQ C2 C11 C 0 1 N N N 9.851 57.223 -2.686 -1.641 -3.477 0.103 C2 JKQ 15 JKQ N2 N3 N 0 1 Y N N 15.607 55.810 -4.558 -2.144 2.644 -0.232 N2 JKQ 16 JKQ O2 O2 O 0 1 N N N 15.404 55.944 -7.715 2.384 2.118 1.065 O2 JKQ 17 JKQ C3 C12 C 0 1 Y N N 11.221 56.753 -3.026 -2.072 -2.036 0.006 C3 JKQ 18 JKQ N4 N4 N 0 1 Y N N 11.217 61.789 -7.146 4.331 -1.721 0.153 N4 JKQ 19 JKQ C9 C13 C 0 1 N N R 15.896 57.934 -6.499 0.599 3.138 -0.087 C9 JKQ 20 JKQ C11 C14 C 0 1 N N N 16.305 56.653 -7.216 1.942 3.141 0.598 C11 JKQ 21 JKQ C12 C15 C 0 1 Y N N 11.928 58.535 -4.712 0.236 -1.157 0.103 C12 JKQ 22 JKQ C14 C16 C 0 1 Y N N 11.715 59.613 -6.869 2.319 -1.934 -0.809 C14 JKQ 23 JKQ C16 C17 C 0 1 Y N N 11.403 61.231 -8.386 4.522 -2.371 -1.036 C16 JKQ 24 JKQ C18 C18 C 0 1 Y N N 11.341 60.884 -4.797 2.271 -0.800 1.328 C18 JKQ 25 JKQ C19 C19 C 0 1 Y N N 11.605 59.741 -4.071 0.917 -0.666 1.223 C19 JKQ 26 JKQ H1 H1 H 0 1 N N N 14.924 58.558 -4.911 0.626 1.018 0.020 H1 JKQ 27 JKQ H2 H2 H 0 1 N N N 16.264 54.078 -3.624 -4.083 3.358 -0.387 H2 JKQ 28 JKQ H3 H3 H 0 1 N N N 15.513 60.038 -6.488 -0.204 3.584 -2.036 H3 JKQ 29 JKQ H4 H4 H 0 1 N N N 16.823 59.515 -7.600 1.185 4.592 -1.564 H4 JKQ 30 JKQ H5 H5 H 0 1 N N N 15.106 59.205 -8.026 1.440 2.901 -2.056 H5 JKQ 31 JKQ H6 H6 H 0 1 N N N 12.152 57.517 -6.592 0.412 -2.169 -1.781 H6 JKQ 32 JKQ H7 H7 H 0 1 N N N 11.882 59.217 -9.068 3.191 -3.005 -2.622 H7 JKQ 33 JKQ H8 H8 H 0 1 N N N 7.815 56.544 -2.491 -0.868 -3.264 2.102 H8 JKQ 34 JKQ H9 H9 H 0 1 N N N 8.761 55.715 -3.773 -2.570 -3.778 2.024 H9 JKQ 35 JKQ H10 H10 H 0 1 N N N 9.057 55.326 -2.044 -1.272 -4.936 1.645 H10 JKQ 36 JKQ H11 H11 H 0 1 N N N 17.669 55.602 -7.757 3.501 4.233 1.137 H11 JKQ 37 JKQ H12 H12 H 0 1 N N N 9.866 57.629 -1.664 -0.655 -3.593 -0.346 H12 JKQ 38 JKQ H13 H13 H 0 1 N N N 9.571 58.018 -3.392 -2.358 -4.107 -0.425 H13 JKQ 39 JKQ H14 H14 H 0 1 N N N 10.982 62.744 -6.965 5.033 -1.484 0.778 H14 JKQ 40 JKQ H15 H15 H 0 1 N N N 16.763 58.088 -5.840 -0.073 3.823 0.429 H15 JKQ 41 JKQ H16 H16 H 0 1 N N N 11.327 61.763 -9.323 5.478 -2.705 -1.412 H16 JKQ 42 JKQ H17 H17 H 0 1 N N N 11.089 61.809 -4.301 2.785 -0.410 2.194 H17 JKQ 43 JKQ H18 H18 H 0 1 N N N 11.562 59.775 -2.992 0.366 -0.175 2.011 H18 JKQ 44 # # 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 JKQ C16 C17 DOUB Y N 1 JKQ C16 N4 SING Y N 2 JKQ C17 C14 SING Y N 3 JKQ O2 C11 DOUB N N 4 JKQ O1 C11 SING N N 5 JKQ C11 C9 SING N N 6 JKQ C10 C9 SING N N 7 JKQ N4 C15 SING Y N 8 JKQ C14 C15 DOUB Y N 9 JKQ C14 C13 SING Y N 10 JKQ C9 N3 SING N N 11 JKQ C15 C18 SING Y N 12 JKQ C13 C12 DOUB Y N 13 JKQ N3 C8 SING N N 14 JKQ C18 C19 DOUB Y N 15 JKQ C8 N2 DOUB Y N 16 JKQ C8 C5 SING Y N 17 JKQ C12 C19 SING Y N 18 JKQ C12 C4 SING N N 19 JKQ N2 C7 SING Y N 20 JKQ C5 C4 SING Y N 21 JKQ C5 C6 DOUB Y N 22 JKQ C4 C3 DOUB Y N 23 JKQ C7 N1 DOUB Y N 24 JKQ C6 N1 SING Y N 25 JKQ C6 S1 SING Y N 26 JKQ C3 C2 SING N N 27 JKQ C3 S1 SING Y N 28 JKQ C1 C2 SING N N 29 JKQ N3 H1 SING N N 30 JKQ C7 H2 SING N N 31 JKQ C10 H3 SING N N 32 JKQ C10 H4 SING N N 33 JKQ C10 H5 SING N N 34 JKQ C13 H6 SING N N 35 JKQ C17 H7 SING N N 36 JKQ C1 H8 SING N N 37 JKQ C1 H9 SING N N 38 JKQ C1 H10 SING N N 39 JKQ O1 H11 SING N N 40 JKQ C2 H12 SING N N 41 JKQ C2 H13 SING N N 42 JKQ N4 H14 SING N N 43 JKQ C9 H15 SING N N 44 JKQ C16 H16 SING N N 45 JKQ C18 H17 SING N N 46 JKQ C19 H18 SING N N 47 # # 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 JKQ InChI InChI 1.03 "InChI=1S/C19H18N4O2S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(23-10(2)19(24)25)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,24,25)(H,21,22,23)/t10-/m1/s1" JKQ InChIKey InChI 1.03 QOISOOHIVJLDFS-SNVBAGLBSA-N JKQ SMILES_CANONICAL CACTVS 3.385 "CCc1sc2ncnc(N[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3" JKQ SMILES CACTVS 3.385 "CCc1sc2ncnc(N[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3" JKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c2c(ncnc2s1)N[C@H](C)C(=O)O)c3ccc4c(c3)cc[nH]4" JKQ SMILES "OpenEye OEToolkits" 2.0.7 "CCc1c(c2c(ncnc2s1)NC(C)C(=O)O)c3ccc4c(c3)cc[nH]4" # _pdbx_chem_comp_identifier.comp_id JKQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic 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 JKQ "Create component" 2019-03-08 RCSB JKQ "Initial release" 2019-08-07 RCSB ##