data_2U2 # _chem_comp.id 2U2 _chem_comp.name "(2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N6 O11 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-04 _chem_comp.pdbx_modified_date 2014-05-02 _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 540.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2U2 _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 4OOL _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 2U2 C3 C3 C 0 1 Y N N 24.350 4.214 15.410 -0.409 -3.788 0.042 C3 2U2 1 2U2 C2 C2 C 0 1 Y N N 24.896 3.182 14.726 -0.159 -2.472 0.190 C2 2U2 2 2U2 C5 C5 C 0 1 Y N N 23.512 3.871 13.094 1.988 -3.104 0.079 C5 2U2 3 2U2 C12 C12 C 0 1 N N N 23.594 -0.279 15.997 -5.360 1.035 -0.052 C12 2U2 4 2U2 C15 C15 C 0 1 N N N 23.609 -1.088 18.631 -8.043 0.482 -0.348 C15 2U2 5 2U2 C14 C14 C 0 1 N N N 22.510 -0.409 18.193 -7.667 1.781 -0.273 C14 2U2 6 2U2 C11 C11 C 0 1 N N N 24.692 -0.939 16.497 -5.800 -0.241 -0.133 C11 2U2 7 2U2 C13 C13 C 0 1 N N N 22.469 0.009 16.824 -6.292 2.094 -0.121 C13 2U2 8 2U2 C23 C23 C 0 1 N N N 28.748 5.457 17.435 0.754 2.541 0.042 C23 2U2 9 2U2 C6 C6 C 0 1 N N N 25.832 2.222 15.377 -1.237 -1.470 0.326 C6 2U2 10 2U2 C29 C29 C 0 1 N N N 32.336 3.567 16.958 5.391 0.999 0.927 C29 2U2 11 2U2 C20 C20 C 0 1 N N N 26.489 2.601 16.662 -0.903 -0.056 0.617 C20 2U2 12 2U2 C34 C34 C 0 1 N N N 33.154 4.739 16.639 6.738 1.000 1.527 C34 2U2 13 2U2 C32 C32 C 0 1 N N N 34.108 1.498 18.977 5.713 0.989 -2.867 C32 2U2 14 2U2 C10 C10 C 0 1 N N N 25.907 -1.190 15.596 -4.811 -1.375 -0.060 C10 2U2 15 2U2 C30 C30 C 0 1 N N N 32.900 2.163 16.867 5.196 0.519 -0.488 C30 2U2 16 2U2 C31 C31 C 0 1 N N N 34.255 2.065 17.585 5.908 1.470 -1.452 C31 2U2 17 2U2 C26 C26 C 0 1 N N N 29.128 3.203 18.531 2.037 1.699 1.989 C26 2U2 18 2U2 C22 C22 C 0 1 N N S 28.147 4.116 17.789 0.687 1.671 1.270 C22 2U2 19 2U2 N1 N1 N 0 1 Y N N 24.381 2.999 13.505 1.133 -2.139 0.206 N1 2U2 20 2U2 N7 N7 N 0 1 N N N 25.991 1.053 14.815 -2.482 -1.831 0.190 N7 2U2 21 2U2 N24 N24 N 0 1 N N N 31.125 3.817 17.322 4.377 1.411 1.615 N24 2U2 22 2U2 N16 N16 N 0 1 N N N 24.666 -1.383 17.802 -7.119 -0.511 -0.279 N16 2U2 23 2U2 N9 N9 N 0 1 N N N 22.896 3.887 11.855 3.365 -2.955 0.072 N9 2U2 24 2U2 N21 N21 N 0 1 N N N 27.453 3.548 16.618 0.372 0.295 0.877 N21 2U2 25 2U2 O36 O36 O 0 1 N N N 33.755 4.806 15.572 7.702 0.696 0.854 O36 2U2 26 2U2 O33 O33 O 0 1 N N N 34.464 0.352 19.214 5.071 -0.012 -3.082 O33 2U2 27 2U2 O17 O17 O 0 1 N N N 21.511 0.620 16.363 -5.921 3.258 -0.049 O17 2U2 28 2U2 O27 O27 O 0 1 N N N 28.840 5.801 16.281 0.558 2.062 -1.049 O27 2U2 29 2U2 O28 O28 O 0 1 N N N 26.145 2.085 17.712 -1.778 0.787 0.621 O28 2U2 30 2U2 O35 O35 O 0 1 N N N 33.203 5.643 17.458 6.899 1.337 2.822 O35 2U2 31 2U2 O37 O37 O 0 1 N N N 33.631 2.186 19.869 6.253 1.672 -3.888 O37 2U2 32 2U2 O19 O19 O 0 1 N N N 21.484 -0.153 19.061 -8.596 2.773 -0.343 O19 2U2 33 2U2 O18 O18 O 0 1 N N N 25.721 -2.186 18.328 -7.544 -1.859 -0.360 O18 2U2 34 2U2 O8 O8 O 0 1 N N N 26.731 -0.017 15.372 -3.508 -0.855 0.212 O8 2U2 35 2U2 O25 O25 O 0 1 N N N 30.181 2.818 17.654 3.070 1.311 1.080 O25 2U2 36 2U2 S4 S4 S 0 1 Y N N 23.203 5.040 14.366 1.131 -4.634 -0.077 S4 2U2 37 2U2 H1 H1 H 0 1 N N N 24.581 4.485 16.430 -1.387 -4.246 0.007 H1 2U2 38 2U2 H2 H2 H 0 1 N N N 23.584 0.026 14.961 -4.307 1.242 0.069 H2 2U2 39 2U2 H3 H3 H 0 1 N N N 23.650 -1.404 19.663 -9.088 0.234 -0.463 H3 2U2 40 2U2 H4 H4 H 0 1 N N N 29.098 6.112 18.219 0.977 3.593 0.137 H4 2U2 41 2U2 H5 H5 H 0 1 N N N 25.546 -1.550 14.621 -5.102 -2.060 0.737 H5 2U2 42 2U2 H6 H6 H 0 1 N N N 26.530 -1.966 16.065 -4.798 -1.908 -1.011 H6 2U2 43 2U2 H7 H7 H 0 1 N N N 32.194 1.461 17.334 5.613 -0.483 -0.592 H7 2U2 44 2U2 H8 H8 H 0 1 N N N 33.034 1.897 15.808 4.131 0.495 -0.720 H8 2U2 45 2U2 H9 H9 H 0 1 N N N 34.921 1.412 17.002 6.972 1.493 -1.219 H9 2U2 46 2U2 H10 H10 H 0 1 N N N 34.696 3.070 17.654 5.491 2.472 -1.348 H10 2U2 47 2U2 H11 H11 H 0 1 N N N 28.598 2.305 18.882 2.234 2.707 2.353 H11 2U2 48 2U2 H12 H12 H 0 1 N N N 29.548 3.742 19.393 2.016 1.006 2.830 H12 2U2 49 2U2 H13 H13 H 0 1 N N N 27.357 4.339 18.521 -0.088 2.044 1.939 H13 2U2 50 2U2 H14 H14 H 0 1 N N N 23.223 3.115 11.310 3.758 -2.074 0.167 H14 2U2 51 2U2 H15 H15 H 0 1 N N N 21.906 3.816 11.974 3.937 -3.733 -0.029 H15 2U2 52 2U2 H16 H16 H 0 1 N N N 27.717 3.892 15.717 1.081 -0.363 0.804 H16 2U2 53 2U2 H17 H17 H 0 1 N N N 33.753 6.343 17.125 7.801 1.323 3.170 H17 2U2 54 2U2 H18 H18 H 0 1 N N N 33.607 1.686 20.677 6.101 1.325 -4.778 H18 2U2 55 2U2 H19 H19 H 0 1 N N N 20.796 0.320 18.608 -8.220 3.664 -0.357 H19 2U2 56 2U2 H20 H20 H 0 1 N N N 25.536 -2.397 19.236 -8.500 -1.964 -0.463 H20 2U2 57 # 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 2U2 N9 C5 SING N N 1 2U2 C5 N1 DOUB Y N 2 2U2 C5 S4 SING Y N 3 2U2 N1 C2 SING Y N 4 2U2 S4 C3 SING Y N 5 2U2 C2 C6 SING N N 6 2U2 C2 C3 DOUB Y N 7 2U2 N7 O8 SING N N 8 2U2 N7 C6 DOUB N Z 9 2U2 O8 C10 SING N N 10 2U2 C6 C20 SING N N 11 2U2 O36 C34 DOUB N N 12 2U2 C10 C11 SING N N 13 2U2 C12 C11 DOUB N N 14 2U2 C12 C13 SING N N 15 2U2 O27 C23 DOUB N N 16 2U2 O17 C13 DOUB N N 17 2U2 C11 N16 SING N N 18 2U2 N21 C20 SING N N 19 2U2 N21 C22 SING N N 20 2U2 C34 C29 SING N N 21 2U2 C34 O35 SING N N 22 2U2 C20 O28 DOUB N N 23 2U2 C13 C14 SING N N 24 2U2 C30 C29 SING N N 25 2U2 C30 C31 SING N N 26 2U2 C29 N24 DOUB N E 27 2U2 N24 O25 SING N N 28 2U2 C23 C22 SING N N 29 2U2 C31 C32 SING N N 30 2U2 O25 C26 SING N N 31 2U2 C22 C26 SING N N 32 2U2 N16 O18 SING N N 33 2U2 N16 C15 SING N N 34 2U2 C14 C15 DOUB N N 35 2U2 C14 O19 SING N N 36 2U2 C32 O33 DOUB N N 37 2U2 C32 O37 SING N N 38 2U2 C3 H1 SING N N 39 2U2 C12 H2 SING N N 40 2U2 C15 H3 SING N N 41 2U2 C23 H4 SING N N 42 2U2 C10 H5 SING N N 43 2U2 C10 H6 SING N N 44 2U2 C30 H7 SING N N 45 2U2 C30 H8 SING N N 46 2U2 C31 H9 SING N N 47 2U2 C31 H10 SING N N 48 2U2 C26 H11 SING N N 49 2U2 C26 H12 SING N N 50 2U2 C22 H13 SING N N 51 2U2 N9 H14 SING N N 52 2U2 N9 H15 SING N N 53 2U2 N21 H16 SING N N 54 2U2 O35 H17 SING N N 55 2U2 O37 H18 SING N N 56 2U2 O19 H19 SING N N 57 2U2 O18 H20 SING N N 58 # 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 2U2 SMILES ACDLabs 12.01 "O=C(O)\C(=N\OCC(C=O)NC(=O)C(=N\OCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CCC(=O)O" 2U2 InChI InChI 1.03 "InChI=1S/C19H20N6O11S/c20-19-22-12(8-37-19)16(24-36-7-10-3-13(27)14(28)4-25(10)34)17(31)21-9(5-26)6-35-23-11(18(32)33)1-2-15(29)30/h3-5,8-9,28,34H,1-2,6-7H2,(H2,20,22)(H,21,31)(H,29,30)(H,32,33)/b23-11+,24-16-/t9-/m1/s1" 2U2 InChIKey InChI 1.03 OZMUGJSDFUATCG-ROWSSYOJSA-N 2U2 SMILES_CANONICAL CACTVS 3.385 "Nc1scc(n1)/C(=N/OCC2=CC(=O)C(=CN2O)O)C(=O)N[C@@H](CO/N=C(CCC(O)=O)/C(O)=O)C=O" 2U2 SMILES CACTVS 3.385 "Nc1scc(n1)C(=NOCC2=CC(=O)C(=CN2O)O)C(=O)N[CH](CON=C(CCC(O)=O)C(O)=O)C=O" 2U2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nc(s1)N)/C(=N/OCC2=CC(=O)C(=CN2O)O)/C(=O)N[C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C=O" 2U2 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nc(s1)N)C(=NOCC2=CC(=O)C(=CN2O)O)C(=O)NC(CON=C(CCC(=O)O)C(=O)O)C=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 2U2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid" 2U2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E)-2-[(2S)-2-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[[1,5-bis(oxidanyl)-4-oxidanylidene-pyridin-2-yl]methoxyimino]ethanoyl]amino]-3-oxidanylidene-propoxy]iminopentanedioic 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 2U2 "Create component" 2014-02-04 RCSB 2U2 "Initial release" 2014-05-07 RCSB #