data_KRZ # _chem_comp.id KRZ _chem_comp.name "(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]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 2019-06-19 _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 KRZ _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 6S1X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KRZ O1 O1 O 0 1 N N N 25.034 47.706 45.188 4.119 -2.688 1.640 O1 KRZ 1 KRZ C1 C1 C 0 1 N N N 24.783 48.875 45.489 4.012 -1.773 0.847 C1 KRZ 2 KRZ N1 N1 N 0 1 N N N 24.645 49.838 44.556 2.848 -1.576 0.198 N1 KRZ 3 KRZ C2 C2 C 0 1 N N N 24.683 49.561 43.124 1.711 -2.465 0.448 C2 KRZ 4 KRZ C3 C3 C 0 1 N N N 23.720 48.493 42.566 0.522 -2.026 -0.410 C3 KRZ 5 KRZ C4 C4 C 0 1 N N N 22.501 48.196 43.423 -0.648 -2.940 -0.152 C4 KRZ 6 KRZ O2 O2 O 0 1 N N N 21.990 49.059 44.124 -0.542 -3.853 0.640 O2 KRZ 7 KRZ N2 N2 N 0 1 N N N 22.056 46.940 43.410 -1.813 -2.743 -0.801 N2 KRZ 8 KRZ C5 C5 C 0 1 N N S 20.905 46.445 44.153 -2.950 -3.632 -0.551 C5 KRZ 9 KRZ C6 C6 C 0 1 N N N 20.735 44.945 43.916 -4.253 -2.896 -0.871 C6 KRZ 10 KRZ C7 C7 C 0 1 N N N 19.578 44.342 44.700 -4.430 -1.727 0.101 C7 KRZ 11 KRZ N3 N3 N 0 1 N N N 18.334 44.834 44.145 -5.677 -1.023 -0.206 N3 KRZ 12 KRZ C8 C8 C 0 1 N N N 17.764 44.232 43.093 -6.044 0.049 0.525 C8 KRZ 13 KRZ O3 O3 O 0 1 N N N 18.240 43.218 42.576 -5.339 0.430 1.440 O3 KRZ 14 KRZ N4 N4 N 0 1 N N N 16.611 44.778 42.651 -7.191 0.697 0.243 N4 KRZ 15 KRZ C9 C9 C 0 1 N N S 15.973 44.332 41.424 -7.589 1.861 1.038 C9 KRZ 16 KRZ C10 C10 C 0 1 N N N 14.684 45.114 41.102 -8.507 2.758 0.205 C10 KRZ 17 KRZ C11 C11 C 0 1 N N N 14.958 46.610 40.999 -7.725 3.326 -0.981 C11 KRZ 18 KRZ C12 C12 C 0 1 N N N 13.823 47.424 40.413 -8.629 4.210 -1.802 C12 KRZ 19 KRZ O4 O4 O 0 1 N N N 12.973 46.833 39.681 -9.780 4.369 -1.472 O4 KRZ 20 KRZ O5 O5 O 0 1 N N N 13.792 48.649 40.667 -8.155 4.820 -2.899 O5 KRZ 21 KRZ C13 C13 C 0 1 N N N 16.954 44.453 40.243 -8.322 1.401 2.272 C13 KRZ 22 KRZ O6 O6 O 0 1 N N N 16.755 43.652 39.306 -8.494 0.221 2.467 O6 KRZ 23 KRZ O7 O7 O 0 1 N N N 17.855 45.349 40.278 -8.783 2.301 3.154 O7 KRZ 24 KRZ C14 C14 C 0 1 N N N 21.112 46.664 45.661 -2.835 -4.854 -1.426 C14 KRZ 25 KRZ O8 O8 O 0 1 N N N 20.112 46.956 46.350 -3.773 -5.812 -1.366 O8 KRZ 26 KRZ O9 O9 O 0 1 N N N 22.287 46.526 46.089 -1.900 -4.970 -2.181 O9 KRZ 27 KRZ C15 C15 C 0 1 Y N N 24.521 49.237 46.928 5.158 -0.873 0.599 C15 KRZ 28 KRZ C16 C16 C 0 1 Y N N 25.091 48.401 47.888 5.037 0.182 -0.308 C16 KRZ 29 KRZ C17 C17 C 0 1 Y N N 24.877 48.606 49.239 6.110 1.019 -0.535 C17 KRZ 30 KRZ C18 C18 C 0 1 Y N N 24.104 49.681 49.649 7.305 0.814 0.134 C18 KRZ 31 KRZ I1 I1 I 0 1 N N N 23.796 49.983 51.699 8.929 2.090 -0.218 I1 KRZ 32 KRZ C19 C19 C 0 1 Y N N 23.541 50.539 48.720 7.431 -0.230 1.034 C19 KRZ 33 KRZ C20 C20 C 0 1 Y N N 23.742 50.313 47.362 6.364 -1.070 1.274 C20 KRZ 34 KRZ H1 H1 H 0 1 N N N 24.511 50.782 44.858 2.763 -0.846 -0.435 H1 KRZ 35 KRZ H2 H2 H 0 1 N N N 25.706 49.238 42.881 1.985 -3.488 0.191 H2 KRZ 36 KRZ H3 H3 H 0 1 N N N 24.463 50.504 42.603 1.436 -2.416 1.502 H3 KRZ 37 KRZ H4 H4 H 0 1 N N N 23.367 48.837 41.583 0.247 -1.003 -0.153 H4 KRZ 38 KRZ H5 H5 H 0 1 N N N 24.285 47.557 42.446 0.796 -2.075 -1.463 H5 KRZ 39 KRZ H6 H6 H 0 1 N N N 22.553 46.283 42.843 -1.898 -2.013 -1.434 H6 KRZ 40 KRZ H7 H7 H 0 1 N N N 19.992 46.969 43.834 -2.952 -3.934 0.496 H7 KRZ 41 KRZ H8 H8 H 0 1 N N N 20.555 44.779 42.844 -4.214 -2.517 -1.892 H8 KRZ 42 KRZ H9 H9 H 0 1 N N N 21.663 44.436 44.215 -5.093 -3.583 -0.770 H9 KRZ 43 KRZ H10 H10 H 0 1 N N N 19.610 43.245 44.622 -4.469 -2.107 1.122 H10 KRZ 44 KRZ H11 H11 H 0 1 N N N 19.654 44.637 45.757 -3.590 -1.040 -0.000 H11 KRZ 45 KRZ H12 H12 H 0 1 N N N 17.895 45.634 44.553 -6.240 -1.327 -0.936 H12 KRZ 46 KRZ H13 H13 H 0 1 N N N 16.184 45.510 43.183 -7.753 0.393 -0.486 H13 KRZ 47 KRZ H14 H14 H 0 1 N N N 15.704 43.271 41.529 -6.701 2.422 1.331 H14 KRZ 48 KRZ H15 H15 H 0 1 N N N 13.949 44.938 41.901 -9.350 2.174 -0.162 H15 KRZ 49 KRZ H16 H16 H 0 1 N N N 14.277 44.757 40.144 -8.874 3.577 0.824 H16 KRZ 50 KRZ H17 H17 H 0 1 N N N 15.845 46.753 40.364 -6.881 3.911 -0.614 H17 KRZ 51 KRZ H18 H18 H 0 1 N N N 15.166 46.990 42.010 -7.358 2.507 -1.600 H18 KRZ 52 KRZ H19 H19 H 0 1 N N N 13.047 49.045 40.231 -8.772 5.377 -3.393 H19 KRZ 53 KRZ H20 H20 H 0 1 N N N 18.362 45.320 39.475 -9.247 1.957 3.930 H20 KRZ 54 KRZ H21 H21 H 0 1 N N N 20.372 47.060 47.258 -3.656 -6.577 -1.946 H21 KRZ 55 KRZ H22 H22 H 0 1 N N N 25.712 47.577 47.570 4.106 0.343 -0.830 H22 KRZ 56 KRZ H23 H23 H 0 1 N N N 25.308 47.935 49.967 6.018 1.835 -1.236 H23 KRZ 57 KRZ H24 H24 H 0 1 N N N 22.948 51.380 49.048 8.366 -0.384 1.553 H24 KRZ 58 KRZ H25 H25 H 0 1 N N N 23.292 50.975 46.637 6.462 -1.882 1.980 H25 KRZ 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 KRZ O6 C13 DOUB N N 1 KRZ O4 C12 DOUB N N 2 KRZ C13 O7 SING N N 3 KRZ C13 C9 SING N N 4 KRZ C12 O5 SING N N 5 KRZ C12 C11 SING N N 6 KRZ C11 C10 SING N N 7 KRZ C10 C9 SING N N 8 KRZ C9 N4 SING N N 9 KRZ C3 C2 SING N N 10 KRZ C3 C4 SING N N 11 KRZ O3 C8 DOUB N N 12 KRZ N4 C8 SING N N 13 KRZ C8 N3 SING N N 14 KRZ C2 N1 SING N N 15 KRZ N2 C4 SING N N 16 KRZ N2 C5 SING N N 17 KRZ C4 O2 DOUB N N 18 KRZ C6 C5 SING N N 19 KRZ C6 C7 SING N N 20 KRZ N3 C7 SING N N 21 KRZ C5 C14 SING N N 22 KRZ N1 C1 SING N N 23 KRZ O1 C1 DOUB N N 24 KRZ C1 C15 SING N N 25 KRZ C14 O9 DOUB N N 26 KRZ C14 O8 SING N N 27 KRZ C15 C20 DOUB Y N 28 KRZ C15 C16 SING Y N 29 KRZ C20 C19 SING Y N 30 KRZ C16 C17 DOUB Y N 31 KRZ C19 C18 DOUB Y N 32 KRZ C17 C18 SING Y N 33 KRZ C18 I1 SING N N 34 KRZ N1 H1 SING N N 35 KRZ C2 H2 SING N N 36 KRZ C2 H3 SING N N 37 KRZ C3 H4 SING N N 38 KRZ C3 H5 SING N N 39 KRZ N2 H6 SING N N 40 KRZ C5 H7 SING N N 41 KRZ C6 H8 SING N N 42 KRZ C6 H9 SING N N 43 KRZ C7 H10 SING N N 44 KRZ C7 H11 SING N N 45 KRZ N3 H12 SING N N 46 KRZ N4 H13 SING N N 47 KRZ C9 H14 SING N N 48 KRZ C10 H15 SING N N 49 KRZ C10 H16 SING N N 50 KRZ C11 H17 SING N N 51 KRZ C11 H18 SING N N 52 KRZ O5 H19 SING N N 53 KRZ O7 H20 SING N N 54 KRZ O8 H21 SING N N 55 KRZ C16 H22 SING N N 56 KRZ C17 H23 SING N N 57 KRZ C19 H24 SING N N 58 KRZ 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 KRZ InChI InChI 1.03 "InChI=1S/C20H25IN4O9/c21-12-3-1-11(2-4-12)17(29)22-10-8-15(26)24-14(19(32)33)7-9-23-20(34)25-13(18(30)31)5-6-16(27)28/h1-4,13-14H,5-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14-/m0/s1" KRZ InChIKey InChI 1.03 GMICYHSMDRPTBB-KBPBESRZSA-N KRZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O" KRZ SMILES CACTVS 3.385 "OC(=O)CC[CH](NC(=O)NCC[CH](NC(=O)CCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O" KRZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)NCCC(=O)N[C@@H](CCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)I" KRZ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)NCCC(=O)NC(CCNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)I" # _pdbx_chem_comp_identifier.comp_id KRZ _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-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]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 KRZ "Create component" 2019-06-19 PDBE KRZ "Initial release" 2020-05-13 RCSB ##