data_JLK # _chem_comp.id JLK _chem_comp.name "(2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-11 _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 417.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JLK _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 6QZB _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 JLK N10 N1 N 0 1 N N N -5.675 0.511 4.511 -0.860 -0.679 0.546 N10 JLK 1 JLK C11 C1 C 0 1 N N R -4.942 -0.638 3.928 -2.194 -1.157 0.916 C11 JLK 2 JLK C13 C2 C 0 1 N N N -5.230 -1.993 4.654 -2.136 -1.805 2.275 C13 JLK 3 JLK C18 C3 C 0 1 Y N N -8.020 2.572 4.651 1.373 1.250 0.654 C18 JLK 4 JLK C19 C4 C 0 1 Y N N -9.179 2.485 2.102 0.161 3.316 2.042 C19 JLK 5 JLK C20 C5 C 0 1 Y N N -9.326 1.384 2.945 0.754 2.275 2.735 C20 JLK 6 JLK C21 C6 C 0 1 Y N N -8.759 1.457 4.209 1.360 1.243 2.049 C21 JLK 7 JLK C22 C7 C 0 1 Y N N -8.446 3.614 2.508 0.177 3.331 0.659 C22 JLK 8 JLK C23 C8 C 0 1 Y N N -7.855 3.653 3.777 0.780 2.304 -0.038 C23 JLK 9 JLK C24 C9 C 0 1 N N N -7.077 4.846 4.201 0.796 2.322 -1.545 C24 JLK 10 JLK C25 C10 C 0 1 Y N N -4.779 0.505 1.785 -3.319 0.595 -0.432 C25 JLK 11 JLK C27 C11 C 0 1 Y N N -2.908 1.796 0.976 -2.700 2.206 -2.091 C27 JLK 12 JLK C28 C12 C 0 1 Y N N -3.749 2.837 0.574 -3.599 1.640 -2.976 C28 JLK 13 JLK C29 C13 C 0 1 Y N N -5.112 2.697 0.779 -4.355 0.549 -2.590 C29 JLK 14 JLK C30 C14 C 0 1 Y N N -5.627 1.535 1.397 -4.215 0.026 -1.318 C30 JLK 15 JLK C9 C15 C 0 1 Y N N -7.430 2.579 6.007 2.022 0.144 -0.089 C9 JLK 16 JLK C5 C16 C 0 1 Y N N -6.360 1.742 6.440 1.332 -1.096 -0.421 C5 JLK 17 JLK C8 C17 C 0 1 Y N N -7.901 3.349 7.047 3.283 0.202 -0.513 C8 JLK 18 JLK C16 C18 C 0 1 N N N -9.056 4.324 6.944 4.200 1.379 -0.297 C16 JLK 19 JLK C17 C19 C 0 1 N N N -9.929 4.400 8.154 4.956 1.201 1.021 C17 JLK 20 JLK S7 S1 S 0 1 Y N N -7.054 3.131 8.508 3.741 -1.266 -1.355 S7 JLK 21 JLK C6 C20 C 0 1 Y N N -6.074 1.964 7.782 2.152 -1.981 -1.122 C6 JLK 22 JLK N3 N2 N 0 1 Y N N -5.040 1.347 8.419 1.657 -3.168 -1.499 N3 JLK 23 JLK C2 C21 C 0 1 Y N N -4.286 0.476 7.751 0.420 -3.505 -1.220 C2 JLK 24 JLK N1 N3 N 0 1 Y N N -4.516 0.174 6.477 -0.395 -2.703 -0.559 N1 JLK 25 JLK C4 C22 C 0 1 Y N N -5.507 0.817 5.793 0.005 -1.509 -0.146 C4 JLK 26 JLK O15 O1 O 0 1 N N N -6.332 -2.125 5.208 -3.250 -2.318 2.822 O15 JLK 27 JLK O14 O2 O 0 1 N N N -4.406 -2.933 4.527 -1.088 -1.862 2.874 O14 JLK 28 JLK C12 C23 C 0 1 N N N -5.294 -0.767 2.463 -3.166 0.024 0.955 C12 JLK 29 JLK C26 C24 C 0 1 Y N N -3.423 0.650 1.573 -2.560 1.683 -0.819 C26 JLK 30 JLK H1 H1 H 0 1 N N N -5.414 1.319 3.983 -0.584 0.220 0.782 H1 JLK 31 JLK H2 H2 H 0 1 N N N -3.862 -0.442 4.006 -2.536 -1.885 0.181 H2 JLK 32 JLK H3 H3 H 0 1 N N N -9.635 2.470 1.123 -0.312 4.122 2.584 H3 JLK 33 JLK H4 H4 H 0 1 N N N -9.863 0.504 2.625 0.739 2.268 3.815 H4 JLK 34 JLK H5 H5 H 0 1 N N N -8.890 0.623 4.883 1.822 0.431 2.590 H5 JLK 35 JLK H6 H6 H 0 1 N N N -8.338 4.455 1.838 -0.288 4.146 0.124 H6 JLK 36 JLK H7 H7 H 0 1 N N N -7.749 5.569 4.686 1.726 2.772 -1.893 H7 JLK 37 JLK H8 H8 H 0 1 N N N -6.294 4.540 4.911 0.722 1.302 -1.922 H8 JLK 38 JLK H9 H9 H 0 1 N N N -6.611 5.312 3.320 -0.049 2.906 -1.911 H9 JLK 39 JLK H10 H10 H 0 1 N N N -1.843 1.882 0.821 -2.107 3.056 -2.394 H10 JLK 40 JLK H11 H11 H 0 1 N N N -3.347 3.728 0.115 -3.709 2.049 -3.969 H11 JLK 41 JLK H12 H12 H 0 1 N N N -5.785 3.481 0.465 -5.058 0.107 -3.281 H12 JLK 42 JLK H13 H13 H 0 1 N N N -6.690 1.447 1.569 -4.805 -0.827 -1.016 H13 JLK 43 JLK H14 H14 H 0 1 N N N -8.641 5.326 6.759 4.913 1.440 -1.120 H14 JLK 44 JLK H15 H15 H 0 1 N N N -9.681 4.023 6.091 3.611 2.295 -0.258 H15 JLK 45 JLK H16 H16 H 0 1 N N N -10.733 5.131 7.981 5.619 2.052 1.177 H16 JLK 46 JLK H17 H17 H 0 1 N N N -10.368 3.411 8.352 4.243 1.140 1.843 H17 JLK 47 JLK H18 H18 H 0 1 N N N -9.328 4.714 9.020 5.544 0.284 0.982 H18 JLK 48 JLK H19 H19 H 0 1 N N N -3.461 -0.000 8.261 0.056 -4.470 -1.541 H19 JLK 49 JLK H20 H20 H 0 1 N N N -6.433 -3.022 5.504 -3.163 -2.724 3.695 H20 JLK 50 JLK H21 H21 H 0 1 N N N -6.384 -0.851 2.339 -4.136 -0.315 1.317 H21 JLK 51 JLK H22 H22 H 0 1 N N N -4.807 -1.653 2.031 -2.777 0.793 1.623 H22 JLK 52 JLK H23 H23 H 0 1 N N N -2.751 -0.139 1.876 -1.857 2.125 -0.128 H23 JLK 53 # # 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 JLK C28 C29 DOUB Y N 1 JLK C28 C27 SING Y N 2 JLK C29 C30 SING Y N 3 JLK C27 C26 DOUB Y N 4 JLK C30 C25 DOUB Y N 5 JLK C26 C25 SING Y N 6 JLK C25 C12 SING N N 7 JLK C19 C22 DOUB Y N 8 JLK C19 C20 SING Y N 9 JLK C12 C11 SING N N 10 JLK C22 C23 SING Y N 11 JLK C20 C21 DOUB Y N 12 JLK C23 C24 SING N N 13 JLK C23 C18 DOUB Y N 14 JLK C11 N10 SING N N 15 JLK C11 C13 SING N N 16 JLK C21 C18 SING Y N 17 JLK N10 C4 SING N N 18 JLK O14 C13 DOUB N N 19 JLK C18 C9 SING N N 20 JLK C13 O15 SING N N 21 JLK C4 C5 DOUB Y N 22 JLK C4 N1 SING Y N 23 JLK C9 C5 SING Y N 24 JLK C9 C8 DOUB Y N 25 JLK C5 C6 SING Y N 26 JLK N1 C2 DOUB Y N 27 JLK C16 C8 SING N N 28 JLK C16 C17 SING N N 29 JLK C8 S7 SING Y N 30 JLK C2 N3 SING Y N 31 JLK C6 N3 DOUB Y N 32 JLK C6 S7 SING Y N 33 JLK N10 H1 SING N N 34 JLK C11 H2 SING N N 35 JLK C19 H3 SING N N 36 JLK C20 H4 SING N N 37 JLK C21 H5 SING N N 38 JLK C22 H6 SING N N 39 JLK C24 H7 SING N N 40 JLK C24 H8 SING N N 41 JLK C24 H9 SING N N 42 JLK C27 H10 SING N N 43 JLK C28 H11 SING N N 44 JLK C29 H12 SING N N 45 JLK C30 H13 SING N N 46 JLK C16 H14 SING N N 47 JLK C16 H15 SING N N 48 JLK C17 H16 SING N N 49 JLK C17 H17 SING N N 50 JLK C17 H18 SING N N 51 JLK C2 H19 SING N N 52 JLK O15 H20 SING N N 53 JLK C12 H21 SING N N 54 JLK C12 H22 SING N N 55 JLK C26 H23 SING N N 56 # # 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 JLK InChI InChI 1.03 "InChI=1S/C24H23N3O2S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)27-18(24(28)29)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,28,29)(H,25,26,27)/t18-/m1/s1" JLK InChIKey InChI 1.03 BJYZTAWEBOABQO-GOSISDBHSA-N JLK SMILES_CANONICAL CACTVS 3.385 "CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C" JLK SMILES CACTVS 3.385 "CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C" JLK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4ccccc4C" JLK SMILES "OpenEye OEToolkits" 2.0.7 "CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4ccccc4C" # _pdbx_chem_comp_identifier.comp_id JLK _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-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-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 JLK "Create component" 2019-03-11 RCSB JLK "Initial release" 2019-08-07 RCSB ##