data_JX5 # _chem_comp.id JX5 _chem_comp.name "(2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 I N4 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-10 _chem_comp.pdbx_modified_date 2020-05-08 _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 592.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JX5 _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 6RBC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 JX5 O1 O1 O 0 1 N N N 24.802 49.404 43.772 3.385 1.274 2.424 O1 JX5 1 JX5 C1 C1 C 0 1 N N N 23.860 48.843 44.333 3.652 0.558 1.479 C1 JX5 2 JX5 N1 N1 N 0 1 N N N 23.101 47.960 43.670 2.697 -0.220 0.932 N1 JX5 3 JX5 C2 C2 C 0 1 N N N 23.315 47.780 42.235 1.337 -0.202 1.476 C2 JX5 4 JX5 C3 C3 C 0 1 N N N 23.963 46.462 41.878 0.456 -1.167 0.680 C3 JX5 5 JX5 C4 C4 C 0 1 N N N 22.965 45.310 41.825 -0.964 -1.149 1.248 C4 JX5 6 JX5 C5 C5 C 0 1 N N N 22.461 45.002 43.218 -1.832 -2.099 0.464 C5 JX5 7 JX5 O2 O2 O 0 1 N N N 23.182 44.499 44.072 -1.360 -2.730 -0.459 O2 JX5 8 JX5 N2 N2 N 0 1 N N N 21.210 45.371 43.494 -3.131 -2.249 0.788 N2 JX5 9 JX5 C6 C6 C 0 1 N N R 20.674 45.278 44.842 -3.974 -3.173 0.025 C6 JX5 10 JX5 C7 C7 C 0 1 N N N 19.446 44.366 44.879 -5.437 -2.736 0.132 C7 JX5 11 JX5 N3 N3 N 0 1 N N N 18.399 44.984 44.071 -5.562 -1.341 -0.298 N3 JX5 12 JX5 C8 C8 C 0 1 N N N 17.747 44.337 43.094 -6.767 -0.738 -0.288 C8 JX5 13 JX5 O3 O3 O 0 1 N N N 18.181 43.293 42.591 -7.751 -1.352 0.078 O3 JX5 14 JX5 N4 N4 N 0 1 N N N 16.574 44.886 42.692 -6.883 0.545 -0.683 N4 JX5 15 JX5 C9 C9 C 0 1 N N S 16.021 44.491 41.404 -8.193 1.200 -0.673 C9 JX5 16 JX5 C10 C10 C 0 1 N N N 14.743 45.262 41.029 -8.006 2.713 -0.545 C10 JX5 17 JX5 C11 C11 C 0 1 N N N 14.979 46.769 41.026 -7.380 3.036 0.814 C11 JX5 18 JX5 C12 C12 C 0 1 N N N 13.855 47.565 40.383 -7.196 4.527 0.940 C12 JX5 19 JX5 O4 O4 O 0 1 N N N 13.817 48.806 40.579 -6.660 5.045 2.056 O4 JX5 20 JX5 O5 O5 O 0 1 N N N 13.036 46.946 39.650 -7.530 5.255 0.036 O5 JX5 21 JX5 C13 C13 C 0 1 N N N 17.063 44.654 40.283 -8.920 0.890 -1.956 C13 JX5 22 JX5 O6 O6 O 0 1 N N N 17.958 45.540 40.416 -10.148 1.388 -2.168 O6 JX5 23 JX5 O7 O7 O 0 1 N N N 16.941 43.869 39.307 -8.397 0.194 -2.794 O7 JX5 24 JX5 C14 C14 C 0 1 N N N 20.311 46.683 45.367 -3.824 -4.566 0.582 C14 JX5 25 JX5 O8 O8 O 0 1 N N N 20.561 47.652 44.636 -3.089 -4.765 1.519 O8 JX5 26 JX5 O9 O9 O 0 1 N N N 19.831 46.745 46.499 -4.508 -5.584 0.036 O9 JX5 27 JX5 C15 C15 C 0 1 Y N N 23.641 49.075 45.806 5.023 0.545 0.926 C15 JX5 28 JX5 C16 C16 C 0 1 Y N N 23.514 48.043 46.732 5.331 -0.273 -0.162 C16 JX5 29 JX5 C17 C17 C 0 1 Y N N 23.422 48.320 48.086 6.612 -0.280 -0.674 C17 JX5 30 JX5 C18 C18 C 0 1 Y N N 23.494 49.631 48.527 7.591 0.520 -0.109 C18 JX5 31 JX5 I1 I1 I 0 1 N N N 23.407 50.023 50.584 9.534 0.501 -0.893 I1 JX5 32 JX5 C19 C19 C 0 1 Y N N 23.658 50.670 47.634 7.291 1.332 0.970 C19 JX5 33 JX5 C20 C20 C 0 1 Y N N 23.730 50.384 46.280 6.012 1.353 1.487 C20 JX5 34 JX5 H1 H1 H 0 1 N N N 22.399 47.433 44.149 2.910 -0.791 0.178 H1 JX5 35 JX5 H2 H2 H 0 1 N N N 23.962 48.594 41.876 1.360 -0.510 2.522 H2 JX5 36 JX5 H3 H3 H 0 1 N N N 22.340 47.836 41.729 0.929 0.806 1.403 H3 JX5 37 JX5 H4 H4 H 0 1 N N N 24.728 46.230 42.634 0.433 -0.860 -0.366 H4 JX5 38 JX5 H5 H5 H 0 1 N N N 24.440 46.560 40.892 0.864 -2.175 0.753 H5 JX5 39 JX5 H6 H6 H 0 1 N N N 22.117 45.591 41.184 -0.941 -1.456 2.293 H6 JX5 40 JX5 H7 H7 H 0 1 N N N 23.458 44.419 41.410 -1.372 -0.140 1.175 H7 JX5 41 JX5 H8 H8 H 0 1 N N N 20.628 45.719 42.759 -3.508 -1.745 1.525 H8 JX5 42 JX5 H9 H9 H 0 1 N N N 21.439 44.852 45.508 -3.668 -3.165 -1.021 H9 JX5 43 JX5 H10 H10 H 0 1 N N N 19.098 44.251 45.916 -6.053 -3.369 -0.506 H10 JX5 44 JX5 H11 H11 H 0 1 N N N 19.702 43.379 44.466 -5.769 -2.829 1.166 H11 JX5 45 JX5 H12 H12 H 0 1 N N N 18.156 45.936 44.255 -4.777 -0.851 -0.590 H12 JX5 46 JX5 H13 H13 H 0 1 N N N 16.098 45.549 43.269 -6.098 1.035 -0.975 H13 JX5 47 JX5 H14 H14 H 0 1 N N N 15.757 43.424 41.453 -8.776 0.833 0.172 H14 JX5 48 JX5 H15 H15 H 0 1 N N N 13.955 45.025 41.760 -7.350 3.066 -1.340 H15 JX5 49 JX5 H16 H16 H 0 1 N N N 14.418 44.949 40.026 -8.974 3.207 -0.626 H16 JX5 50 JX5 H17 H17 H 0 1 N N N 15.908 46.973 40.474 -8.036 2.683 1.609 H17 JX5 51 JX5 H18 H18 H 0 1 N N N 15.090 47.105 42.068 -6.412 2.543 0.895 H18 JX5 52 JX5 H19 H19 H 0 1 N N N 13.090 49.181 40.096 -6.562 6.006 2.091 H19 JX5 53 JX5 H20 H20 H 0 1 N N N 18.533 45.526 39.660 -10.575 1.162 -3.006 H20 JX5 54 JX5 H21 H21 H 0 1 N N N 19.680 47.654 46.730 -4.379 -6.459 0.427 H21 JX5 55 JX5 H22 H22 H 0 1 N N N 23.487 47.018 46.392 4.569 -0.897 -0.604 H22 JX5 56 JX5 H23 H23 H 0 1 N N N 23.294 47.516 48.796 6.852 -0.913 -1.516 H23 JX5 57 JX5 H24 H24 H 0 1 N N N 23.729 51.689 47.984 8.059 1.955 1.406 H24 JX5 58 JX5 H25 H25 H 0 1 N N N 23.858 51.193 45.576 5.779 1.991 2.327 H25 JX5 59 # # 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 JX5 O7 C13 DOUB N N 1 JX5 O5 C12 DOUB N N 2 JX5 C13 O6 SING N N 3 JX5 C13 C9 SING N N 4 JX5 C12 O4 SING N N 5 JX5 C12 C11 SING N N 6 JX5 C11 C10 SING N N 7 JX5 C10 C9 SING N N 8 JX5 C9 N4 SING N N 9 JX5 C4 C3 SING N N 10 JX5 C4 C5 SING N N 11 JX5 C3 C2 SING N N 12 JX5 C2 N1 SING N N 13 JX5 O3 C8 DOUB N N 14 JX5 N4 C8 SING N N 15 JX5 C8 N3 SING N N 16 JX5 C5 N2 SING N N 17 JX5 C5 O2 DOUB N N 18 JX5 N2 C6 SING N N 19 JX5 N1 C1 SING N N 20 JX5 O1 C1 DOUB N N 21 JX5 N3 C7 SING N N 22 JX5 C1 C15 SING N N 23 JX5 O8 C14 DOUB N N 24 JX5 C6 C7 SING N N 25 JX5 C6 C14 SING N N 26 JX5 C14 O9 SING N N 27 JX5 C15 C20 DOUB Y N 28 JX5 C15 C16 SING Y N 29 JX5 C20 C19 SING Y N 30 JX5 C16 C17 DOUB Y N 31 JX5 C19 C18 DOUB Y N 32 JX5 C17 C18 SING Y N 33 JX5 C18 I1 SING N N 34 JX5 N1 H1 SING N N 35 JX5 C2 H2 SING N N 36 JX5 C2 H3 SING N N 37 JX5 C3 H4 SING N N 38 JX5 C3 H5 SING N N 39 JX5 C4 H6 SING N N 40 JX5 C4 H7 SING N N 41 JX5 N2 H8 SING N N 42 JX5 C6 H9 SING N N 43 JX5 C7 H10 SING N N 44 JX5 C7 H11 SING N N 45 JX5 N3 H12 SING N N 46 JX5 N4 H13 SING N N 47 JX5 C9 H14 SING N N 48 JX5 C10 H15 SING N N 49 JX5 C10 H16 SING N N 50 JX5 C11 H17 SING N N 51 JX5 C11 H18 SING N N 52 JX5 O4 H19 SING N N 53 JX5 O6 H20 SING N N 54 JX5 O9 H21 SING N N 55 JX5 C16 H22 SING N N 56 JX5 C17 H23 SING N N 57 JX5 C19 H24 SING N N 58 JX5 C20 H25 SING N N 59 # # 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 JX5 InChI InChI 1.03 "InChI=1S/C20H25IN4O9/c21-12-5-3-11(4-6-12)17(29)22-9-1-2-15(26)24-14(19(32)33)10-23-20(34)25-13(18(30)31)7-8-16(27)28/h3-6,13-14H,1-2,7-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14+/m0/s1" JX5 InChIKey InChI 1.03 AOGSPOQTLUVJFT-UONOGXRCSA-N JX5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O" JX5 SMILES CACTVS 3.385 "OC(=O)CC[CH](NC(=O)NC[CH](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O" JX5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)NCCCC(=O)N[C@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)I" JX5 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)NCCCC(=O)NC(CNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)I" # _pdbx_chem_comp_identifier.comp_id JX5 _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~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic 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 JX5 "Create component" 2019-04-10 EBI JX5 "Initial release" 2020-05-13 RCSB ##