data_ET5 # _chem_comp.id ET5 _chem_comp.name "(3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _chem_comp.pdbx_modified_date 2019-05-17 _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 334.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ET5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6G9S _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 ET5 N1 N1 N 0 1 N N N 9.053 37.582 44.162 -2.702 0.734 -0.284 N1 ET5 1 ET5 C1 C1 C 0 1 N N N 7.852 37.068 43.526 -1.408 1.342 -0.638 C1 ET5 2 ET5 C2 C2 C 0 1 N N N 8.771 36.222 46.124 -4.105 -1.241 0.086 C2 ET5 3 ET5 C3 C3 C 0 1 Y N N 3.801 39.781 46.761 2.226 -2.939 1.032 C3 ET5 4 ET5 C7 C4 C 0 1 N N S 8.894 37.660 45.608 -2.934 -0.655 -0.705 C7 ET5 5 ET5 C8 C5 C 0 1 N N N 7.612 38.399 45.931 -1.694 -1.464 -0.440 C8 ET5 6 ET5 C9 C6 C 0 1 N N N 6.661 38.563 44.998 -0.538 -0.929 -0.112 C9 ET5 7 ET5 C10 C7 C 0 1 N N R 6.923 38.275 43.553 -0.304 0.543 0.057 C10 ET5 8 ET5 C11 C8 C 0 1 Y N N 5.316 39.075 45.367 0.601 -1.835 0.102 C11 ET5 9 ET5 C12 C9 C 0 1 Y N N 4.198 39.386 44.610 1.196 -2.627 -0.831 C12 ET5 10 ET5 C13 C10 C 0 1 N N N 10.148 37.976 43.503 -3.635 1.422 0.405 C13 ET5 11 ET5 N3 N2 N 0 1 N N N 9.985 35.392 45.869 -5.371 -0.775 -0.496 N3 ET5 12 ET5 N4 N3 N 0 1 N N N 7.558 39.444 42.887 0.996 0.899 -0.528 N4 ET5 13 ET5 N5 N4 N 0 1 Y N N 3.274 39.814 45.506 2.188 -3.291 -0.222 N5 ET5 14 ET5 O3 O1 O 0 1 N N N 6.689 40.479 42.748 2.068 0.769 0.459 O3 ET5 15 ET5 O4 O2 O 0 1 N N N 6.949 41.757 44.900 3.514 2.639 -0.186 O4 ET5 16 ET5 O5 O3 O 0 1 N N N 8.130 42.479 42.937 4.377 0.753 0.934 O5 ET5 17 ET5 O6 O4 O 0 1 N N N 5.733 42.741 43.071 3.504 0.621 -1.404 O6 ET5 18 ET5 O7 O5 O 0 1 Y N N 5.100 39.311 46.700 1.257 -2.043 1.266 O7 ET5 19 ET5 O8 O6 O 0 1 N N N 10.979 38.786 43.905 -4.730 0.933 0.600 O8 ET5 20 ET5 S1 S1 S 0 1 N N N 6.877 41.865 43.422 3.448 1.123 -0.076 S1 ET5 21 ET5 H1 H1 H 0 1 N N N 7.429 36.228 44.096 -1.267 1.304 -1.719 H1 ET5 22 ET5 H2 H2 H 0 1 N N N 8.055 36.746 42.494 -1.383 2.378 -0.300 H2 ET5 23 ET5 H3 H3 H 0 1 N N N 8.594 36.255 47.209 -4.064 -2.329 0.043 H3 ET5 24 ET5 H4 H4 H 0 1 N N N 7.913 35.746 45.627 -4.041 -0.916 1.125 H4 ET5 25 ET5 H5 H5 H 0 1 N N N 3.285 40.076 47.663 2.924 -3.313 1.767 H5 ET5 26 ET5 H6 H6 H 0 1 N N N 9.754 38.160 46.078 -3.164 -0.679 -1.770 H6 ET5 27 ET5 H7 H7 H 0 1 N N N 7.461 38.798 46.923 -1.756 -2.539 -0.524 H7 ET5 28 ET5 H8 H8 H 0 1 N N N 5.980 38.022 43.047 -0.297 0.786 1.120 H8 ET5 29 ET5 H9 H9 H 0 1 N N N 4.086 39.305 43.539 0.917 -2.707 -1.871 H9 ET5 30 ET5 H11 H11 H 0 1 N N N 9.840 34.470 46.228 -5.426 -1.008 -1.476 H11 ET5 31 ET5 H12 H12 H 0 1 N N N 10.155 35.343 44.885 -6.160 -1.148 0.010 H12 ET5 32 ET5 H14 H14 H 0 1 N N N 7.878 39.166 41.981 0.974 1.829 -0.918 H14 ET5 33 ET5 H13 H13 H 0 1 N N N 7.780 42.105 45.203 4.357 2.973 -0.520 H13 ET5 34 ET5 OXT OXT O 0 1 N Y N ? ? ? -3.352 2.651 0.877 OXT ET5 35 ET5 H10 H10 H 0 1 N N N ? ? ? -2.445 2.966 0.766 H10 ET5 36 # # 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 ET5 O3 N4 SING N N 1 ET5 O3 S1 SING N N 2 ET5 N4 C10 SING N N 3 ET5 O5 S1 DOUB N N 4 ET5 O6 S1 DOUB N N 5 ET5 S1 O4 SING N N 6 ET5 C13 O8 DOUB N N 7 ET5 C13 N1 SING N N 8 ET5 C1 C10 SING N N 9 ET5 C1 N1 SING N N 10 ET5 C10 C9 SING N N 11 ET5 N1 C7 SING N N 12 ET5 C12 C11 DOUB Y N 13 ET5 C12 N5 SING Y N 14 ET5 C9 C11 SING N N 15 ET5 C9 C8 DOUB N N 16 ET5 C11 O7 SING Y N 17 ET5 N5 C3 DOUB Y N 18 ET5 C7 C8 SING N N 19 ET5 C7 C2 SING N N 20 ET5 N3 C2 SING N N 21 ET5 O7 C3 SING Y N 22 ET5 C1 H1 SING N N 23 ET5 C1 H2 SING N N 24 ET5 C2 H3 SING N N 25 ET5 C2 H4 SING N N 26 ET5 C3 H5 SING N N 27 ET5 C7 H6 SING N N 28 ET5 C8 H7 SING N N 29 ET5 C10 H8 SING N N 30 ET5 C12 H9 SING N N 31 ET5 N3 H11 SING N N 32 ET5 N3 H12 SING N N 33 ET5 N4 H14 SING N N 34 ET5 O4 H13 SING N N 35 ET5 C13 OXT SING N N 36 ET5 OXT H10 SING N N 37 # # 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 ET5 InChI InChI 1.03 "InChI=1S/C10H14N4O7S/c11-2-6-1-7(9-3-12-5-20-9)8(4-14(6)10(15)16)13-21-22(17,18)19/h1,3,5-6,8,13H,2,4,11H2,(H,15,16)(H,17,18,19)/t6-,8-/m0/s1" ET5 InChIKey InChI 1.03 ABKLGTMGWHFUKR-XPUUQOCRSA-N ET5 SMILES_CANONICAL CACTVS 3.385 "NC[C@@H]1C=C([C@H](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2" ET5 SMILES CACTVS 3.385 "NC[CH]1C=C([CH](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2" ET5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(ocn1)C2=C[C@H](N(C[C@@H]2NOS(=O)(=O)O)C(=O)O)CN" ET5 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(ocn1)C2=CC(N(CC2NOS(=O)(=O)O)C(=O)O)CN" # _pdbx_chem_comp_identifier.comp_id ET5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic 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 ET5 "Create component" 2018-04-11 EBI ET5 "Initial release" 2019-05-22 RCSB ##