data_2U4 # _chem_comp.id 2U4 _chem_comp.name "(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 N6 O14 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 664.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2U4 _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 4OON _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 2U4 C41 C41 C 0 1 Y N N -41.127 12.573 -4.630 5.448 2.891 0.260 C41 2U4 1 2U4 C42 C42 C 0 1 Y N N -41.899 10.471 -2.901 2.867 3.250 -0.751 C42 2U4 2 2U4 C7 C7 C 0 1 Y N N -33.645 10.961 7.763 -4.385 -3.000 -0.440 C7 2U4 3 2U4 C40 C40 C 0 1 Y N N -40.222 12.062 -3.693 4.720 1.797 -0.183 C40 2U4 4 2U4 C39 C39 C 0 1 Y N N -40.600 10.985 -2.836 3.417 1.979 -0.693 C39 2U4 5 2U4 C44 C44 C 0 1 Y N N -42.428 12.062 -4.677 4.888 4.161 0.204 C44 2U4 6 2U4 C43 C43 C 0 1 Y N N -42.813 11.012 -3.818 3.599 4.339 -0.295 C43 2U4 7 2U4 C8 C8 C 0 1 Y N N -34.998 10.964 7.653 -3.530 -2.060 0.011 C8 2U4 8 2U4 C10 C10 C 0 1 Y N N -34.890 11.978 9.646 -2.032 -3.726 -0.044 C10 2U4 9 2U4 C35 C35 C 0 1 N N N -38.801 12.340 -3.383 4.987 0.348 -0.265 C35 2U4 10 2U4 C36 C36 C 0 1 N N N -39.387 10.631 -2.054 2.939 0.633 -1.067 C36 2U4 11 2U4 C25 C25 C 0 1 N N N -32.944 10.436 2.957 -0.178 1.680 0.417 C25 2U4 12 2U4 C12 C12 C 0 1 N N N -35.743 10.415 6.484 -3.949 -0.665 0.264 C12 2U4 13 2U4 C1 C1 C 0 1 N N N -35.319 11.990 -0.063 2.911 -2.119 1.254 C1 2U4 14 2U4 C13 C13 C 0 1 N N N -34.950 9.672 5.484 -2.997 0.296 0.870 C13 2U4 15 2U4 C30 C30 C 0 1 N N N -34.264 12.868 -0.584 4.028 -2.864 1.864 C30 2U4 16 2U4 C4 C4 C 0 1 N N N -36.482 10.046 -2.151 3.568 -1.954 -2.491 C4 2U4 17 2U4 C17 C17 C 0 1 N N N -40.096 10.437 5.864 -7.149 2.830 -0.097 C17 2U4 18 2U4 C18 C18 C 0 1 N N N -39.463 10.096 3.478 -7.823 0.546 0.594 C18 2U4 19 2U4 C19 C19 C 0 1 N N N -38.850 12.210 4.537 -7.080 0.984 -1.751 C19 2U4 20 2U4 C2 C2 C 0 1 N N N -36.779 12.019 -0.499 2.624 -2.262 -0.218 C2 2U4 21 2U4 C28 C28 C 0 1 N N N -34.809 9.105 1.945 0.380 0.190 2.319 C28 2U4 22 2U4 C24 C24 C 0 1 N N S -34.060 9.472 3.230 -0.749 0.913 1.581 C24 2U4 23 2U4 C3 C3 C 0 1 N N S -36.989 11.444 -1.914 3.798 -1.701 -1.023 C3 2U4 24 2U4 C16 C16 C 0 1 N N N -39.021 10.707 4.812 -6.870 1.361 -0.283 C16 2U4 25 2U4 N9 N9 N 0 1 Y N N -35.626 11.512 8.689 -2.281 -2.480 0.212 N9 2U4 26 2U4 N14 N14 N 0 1 N N N -37.032 10.625 6.318 -5.154 -0.280 -0.046 N14 2U4 27 2U4 N26 N26 N 0 1 N N N -34.874 11.161 0.811 2.177 -1.343 1.983 N26 2U4 28 2U4 N34 N34 N 0 1 N N N -38.375 11.473 -2.423 3.907 -0.259 -0.788 N34 2U4 29 2U4 N11 N11 N 0 1 N N N -35.397 12.575 10.785 -0.801 -4.342 0.104 N11 2U4 30 2U4 N23 N23 N 0 1 N N N -34.912 10.120 4.218 -1.718 -0.070 1.089 N23 2U4 31 2U4 O31 O31 O 0 1 N N N -34.415 14.076 -0.628 4.284 -2.736 3.181 O31 2U4 32 2U4 O33 O33 O 0 1 N N N -36.483 9.206 -1.255 3.437 -3.211 -2.942 O33 2U4 33 2U4 O20 O20 O 0 1 N N N -40.045 9.396 6.519 -8.362 3.326 -0.389 O20 2U4 34 2U4 O37 O37 O 0 1 N N N -38.150 13.240 -3.897 6.012 -0.205 0.082 O37 2U4 35 2U4 O38 O38 O 0 1 N N N -39.343 9.732 -1.220 1.853 0.374 -1.545 O38 2U4 36 2U4 O29 O29 O 0 1 N N N -33.056 11.604 3.244 -0.543 1.432 -0.707 O29 2U4 37 2U4 O22 O22 O 0 1 N N N -34.318 8.696 5.846 -3.369 1.413 1.169 O22 2U4 38 2U4 O32 O32 O 0 1 N N N -33.196 12.362 -0.920 4.717 -3.593 1.179 O32 2U4 39 2U4 O5 O5 O 0 1 N N N -36.144 9.759 -3.291 3.501 -1.026 -3.261 O5 2U4 40 2U4 O21 O21 O 0 1 N N N -41.022 11.229 6.074 -6.281 3.563 0.314 O21 2U4 41 2U4 O45 O45 O 0 1 N N N -43.325 12.587 -5.554 5.599 5.233 0.638 O45 2U4 42 2U4 O46 O46 O 0 1 N N N -44.079 10.514 -3.870 3.060 5.585 -0.346 O46 2U4 43 2U4 O27 O27 O 0 1 N N N -35.629 10.182 1.488 1.104 -0.627 1.398 O27 2U4 44 2U4 O15 O15 O 0 1 N N N -37.753 10.105 5.189 -5.520 1.081 0.092 O15 2U4 45 2U4 S6 S6 S 0 1 Y N N -33.188 11.721 9.286 -3.501 -4.515 -0.608 S6 2U4 46 2U4 H1 H1 H 0 1 N N N -40.824 13.355 -5.311 6.446 2.755 0.652 H1 2U4 47 2U4 H2 H2 H 0 1 N N N -42.197 9.663 -2.250 1.870 3.392 -1.140 H2 2U4 48 2U4 H3 H3 H 0 1 N N N -32.958 10.557 7.034 -5.432 -2.851 -0.656 H3 2U4 49 2U4 H4 H4 H 0 1 N N N -32.032 10.083 2.500 0.558 2.452 0.588 H4 2U4 50 2U4 H5 H5 H 0 1 N N N -39.606 9.012 3.600 -7.621 -0.516 0.459 H5 2U4 51 2U4 H6 H6 H 0 1 N N N -40.410 10.557 3.159 -7.673 0.815 1.640 H6 2U4 52 2U4 H7 H7 H 0 1 N N N -38.691 10.280 2.717 -8.853 0.760 0.308 H7 2U4 53 2U4 H8 H8 H 0 1 N N N -38.531 12.718 5.459 -8.110 1.197 -2.037 H8 2U4 54 2U4 H9 H9 H 0 1 N N N -38.089 12.355 3.756 -6.401 1.565 -2.376 H9 2U4 55 2U4 H10 H10 H 0 1 N N N -39.808 12.632 4.199 -6.878 -0.079 -1.886 H10 2U4 56 2U4 H11 H11 H 0 1 N N N -37.129 13.062 -0.487 2.488 -3.316 -0.461 H11 2U4 57 2U4 H12 H12 H 0 1 N N N -37.371 11.426 0.213 1.717 -1.711 -0.467 H12 2U4 58 2U4 H13 H13 H 0 1 N N N -35.446 8.230 2.141 1.053 0.925 2.760 H13 2U4 59 2U4 H14 H14 H 0 1 N N N -34.076 8.858 1.163 -0.042 -0.435 3.106 H14 2U4 60 2U4 H15 H15 H 0 1 N N N -33.637 8.552 3.660 -1.246 1.603 2.263 H15 2U4 61 2U4 H16 H16 H 0 1 N N N -36.404 12.092 -2.583 4.720 -2.190 -0.710 H16 2U4 62 2U4 H17 H17 H 0 1 N N N -36.396 12.583 10.741 -0.039 -3.832 0.422 H17 2U4 63 2U4 H18 H18 H 0 1 N N N -35.103 12.060 11.590 -0.700 -5.282 -0.111 H18 2U4 64 2U4 H19 H19 H 0 1 N N N -35.473 10.904 3.952 -1.440 -0.984 0.922 H19 2U4 65 2U4 H20 H20 H 0 1 N N N -33.617 14.484 -0.942 5.026 -3.244 3.535 H20 2U4 66 2U4 H21 H21 H 0 1 N N N -36.194 8.371 -1.603 3.291 -3.324 -3.891 H21 2U4 67 2U4 H22 H22 H 0 1 N N N -40.777 9.366 7.124 -8.493 4.274 -0.254 H22 2U4 68 2U4 H23 H23 H 0 1 N N N -44.157 12.137 -5.465 6.135 5.653 -0.049 H23 2U4 69 2U4 H24 H24 H 0 1 N N N -44.172 9.817 -3.231 3.234 6.055 -1.173 H24 2U4 70 # 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 2U4 O45 C44 SING N N 1 2U4 C44 C41 DOUB Y N 2 2U4 C44 C43 SING Y N 3 2U4 C41 C40 SING Y N 4 2U4 O37 C35 DOUB N N 5 2U4 O46 C43 SING N N 6 2U4 C43 C42 DOUB Y N 7 2U4 C40 C35 SING N N 8 2U4 C40 C39 DOUB Y N 9 2U4 C35 N34 SING N N 10 2U4 O5 C4 DOUB N N 11 2U4 C42 C39 SING Y N 12 2U4 C39 C36 SING N N 13 2U4 N34 C36 SING N N 14 2U4 N34 C3 SING N N 15 2U4 C4 C3 SING N N 16 2U4 C4 O33 SING N N 17 2U4 C36 O38 DOUB N N 18 2U4 C3 C2 SING N N 19 2U4 O32 C30 DOUB N N 20 2U4 O31 C30 SING N N 21 2U4 C30 C1 SING N N 22 2U4 C2 C1 SING N N 23 2U4 C1 N26 DOUB N E 24 2U4 N26 O27 SING N N 25 2U4 O27 C28 SING N N 26 2U4 C28 C24 SING N N 27 2U4 C25 C24 SING N N 28 2U4 C25 O29 DOUB N N 29 2U4 C24 N23 SING N N 30 2U4 C18 C16 SING N N 31 2U4 N23 C13 SING N N 32 2U4 C19 C16 SING N N 33 2U4 C16 O15 SING N N 34 2U4 C16 C17 SING N N 35 2U4 O15 N14 SING N N 36 2U4 C13 O22 DOUB N N 37 2U4 C13 C12 SING N N 38 2U4 C17 O21 DOUB N N 39 2U4 C17 O20 SING N N 40 2U4 N14 C12 DOUB N Z 41 2U4 C12 C8 SING N N 42 2U4 C8 C7 DOUB Y N 43 2U4 C8 N9 SING Y N 44 2U4 C7 S6 SING Y N 45 2U4 N9 C10 DOUB Y N 46 2U4 S6 C10 SING Y N 47 2U4 C10 N11 SING N N 48 2U4 C41 H1 SING N N 49 2U4 C42 H2 SING N N 50 2U4 C7 H3 SING N N 51 2U4 C25 H4 SING N N 52 2U4 C18 H5 SING N N 53 2U4 C18 H6 SING N N 54 2U4 C18 H7 SING N N 55 2U4 C19 H8 SING N N 56 2U4 C19 H9 SING N N 57 2U4 C19 H10 SING N N 58 2U4 C2 H11 SING N N 59 2U4 C2 H12 SING N N 60 2U4 C28 H13 SING N N 61 2U4 C28 H14 SING N N 62 2U4 C24 H15 SING N N 63 2U4 C3 H16 SING N N 64 2U4 N11 H17 SING N N 65 2U4 N11 H18 SING N N 66 2U4 N23 H19 SING N N 67 2U4 O31 H20 SING N N 68 2U4 O33 H21 SING N N 69 2U4 O20 H22 SING N N 70 2U4 O45 H23 SING N N 71 2U4 O46 H24 SING N N 72 # 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 2U4 SMILES ACDLabs 12.01 "O=C(O)C(N2C(=O)c1cc(O)c(O)cc1C2=O)CC(=N\OCC(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N)/C(=O)O" 2U4 InChI InChI 1.03 ;InChI=1S/C25H24N6O14S/c1-25(2,23(42)43)45-30-17(13-8-46-24(26)28-13)18(35)27-9(6-32)7-44-29-12(21(38)39)5-14(22(40)41)31-19(36)10-3-15(33)16(34)4-11(10)20(31)37/h3-4,6,8-9,14,33-34H,5,7H2,1-2H3,(H2,26,28)(H,27,35)(H,38,39)(H,40,41)(H,42,43)/b29-12+,30-17-/t9-,14+/m1/s1 ; 2U4 InChIKey InChI 1.03 VQOKWLNYKDCOTA-RCFVXGSMSA-N 2U4 SMILES_CANONICAL CACTVS 3.385 "CC(C)(O\N=C(C(=O)N[C@@H](CO/N=C(C[C@H](N1C(=O)c2cc(O)c(O)cc2C1=O)C(O)=O)/C(O)=O)C=O)\c3csc(N)n3)C(O)=O" 2U4 SMILES CACTVS 3.385 "CC(C)(ON=C(C(=O)N[CH](CON=C(C[CH](N1C(=O)c2cc(O)c(O)cc2C1=O)C(O)=O)C(O)=O)C=O)c3csc(N)n3)C(O)=O" 2U4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CO/N=C(\C[C@@H](C(=O)O)N2C(=O)c3cc(c(cc3C2=O)O)O)/C(=O)O)C=O" 2U4 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CON=C(CC(C(=O)O)N2C(=O)c3cc(c(cc3C2=O)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 2U4 "SYSTEMATIC NAME" ACDLabs 12.01 "(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid" 2U4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4S)-2-[(2S)-2-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-oxidanylidene-propoxy]imino-4-[5,6-bis(oxidanyl)-1,3-bis(oxidanylidene)isoindol-2-yl]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 2U4 "Create component" 2014-02-04 RCSB 2U4 "Initial release" 2014-05-07 RCSB #