data_N7T # _chem_comp.id N7T _chem_comp.name "(2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-14 _chem_comp.pdbx_modified_date 2020-01-17 _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 309.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7T _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 6TFS _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 N7T OAN O1 O 0 1 N N N -53.888 -34.436 12.467 6.375 1.377 1.235 OAN N7T 1 N7T CAM C1 C 0 1 N N N -53.270 -34.388 13.727 4.948 1.418 1.161 CAM N7T 2 N7T CAL C2 C 0 1 N N R -52.145 -35.402 13.727 4.449 0.256 0.301 CAL N7T 3 N7T OAT O2 O 0 1 N N N -51.086 -34.954 12.906 4.758 -0.981 0.946 OAT N7T 4 N7T CAK C3 C 0 1 N N R -51.660 -35.701 15.155 2.934 0.371 0.118 CAK N7T 5 N7T OAS O3 O 0 1 N N N -52.656 -36.404 15.877 2.624 1.608 -0.527 OAS N7T 6 N7T CAJ C4 C 0 1 N N S -50.366 -36.505 15.169 2.434 -0.791 -0.742 CAJ N7T 7 N7T OAR O4 O 0 1 N N N -50.500 -37.754 14.556 3.156 -0.817 -1.975 OAR N7T 8 N7T CAI C5 C 0 1 N N N -49.856 -36.858 16.557 0.965 -0.612 -1.024 CAI N7T 9 N7T OAQ O5 O 0 1 N N N -50.609 -37.218 17.479 0.600 -0.248 -2.116 OAQ N7T 10 N7T CAH C6 C 0 1 N N N -48.325 -36.846 16.732 -0.049 -0.887 0.056 CAH N7T 11 N7T N N1 N 0 1 N N N -47.907 -37.592 17.904 -1.400 -0.640 -0.465 N N7T 12 N7T CA C7 C 0 1 N N S -47.658 -36.716 19.036 -2.417 -0.899 0.563 CA N7T 13 N7T C C8 C 0 1 N N N -46.625 -35.649 18.758 -2.759 -2.366 0.573 C N7T 14 N7T O O6 O 0 1 N N N -45.558 -35.922 18.186 -2.212 -3.120 -0.197 O N7T 15 N7T CB C9 C 0 1 N N N -47.279 -37.575 20.234 -3.674 -0.084 0.253 CB N7T 16 N7T CG C10 C 0 1 N N N -47.236 -36.759 21.559 -3.355 1.408 0.365 CG N7T 17 N7T CD C11 C 0 1 N N N -47.052 -37.574 22.805 -4.594 2.211 0.060 CD N7T 18 N7T OE1 O7 O 0 1 N N N -47.076 -36.982 23.906 -4.551 3.552 0.097 OE1 N7T 19 N7T OE2 O8 O 0 1 N N N -46.884 -38.819 22.781 -5.626 1.647 -0.219 OE2 N7T 20 N7T OXT O9 O 0 1 N N N -46.859 -34.471 19.119 -3.672 -2.837 1.438 OXT N7T 21 N7T H1 H1 H 0 1 N N N -54.600 -33.808 12.439 6.762 2.087 1.766 H1 N7T 22 N7T H2 H2 H 0 1 N N N -52.867 -33.381 13.908 4.530 1.335 2.164 H2 N7T 23 N7T H3 H3 H 0 1 N N N -53.999 -34.638 14.512 4.635 2.362 0.714 H3 N7T 24 N7T H4 H4 H 0 1 N N N -52.544 -36.340 13.314 4.936 0.289 -0.674 H4 N7T 25 N7T H5 H5 H 0 1 N N N -50.386 -35.596 12.913 4.357 -1.080 1.820 H5 N7T 26 N7T H6 H6 H 0 1 N N N -51.464 -34.738 15.650 2.447 0.338 1.093 H6 N7T 27 N7T H7 H7 H 0 1 N N N -52.254 -36.866 16.604 3.026 1.707 -1.401 H7 N7T 28 N7T H8 H8 H 0 1 N N N -49.590 -35.917 14.656 2.590 -1.730 -0.210 H8 N7T 29 N7T H9 H9 H 0 1 N N N -50.634 -38.420 15.220 3.063 -0.011 -2.502 H9 N7T 30 N7T H10 H10 H 0 1 N N N -47.862 -37.295 15.841 0.033 -1.926 0.376 H10 N7T 31 N7T H11 H11 H 0 1 N N N -47.987 -35.804 16.835 0.138 -0.230 0.906 H11 N7T 32 N7T H12 H12 H 0 1 N N N -48.627 -38.242 18.149 -1.482 0.298 -0.827 H12 N7T 33 N7T H14 H14 H 0 1 N N N -48.599 -36.205 19.286 -2.028 -0.609 1.539 H14 N7T 34 N7T H15 H15 H 0 1 N N N -48.020 -38.381 20.339 -4.012 -0.308 -0.759 H15 N7T 35 N7T H16 H16 H 0 1 N N N -46.285 -38.012 20.055 -4.459 -0.342 0.964 H16 N7T 36 N7T H17 H17 H 0 1 N N N -46.401 -36.046 21.493 -3.017 1.633 1.377 H17 N7T 37 N7T H18 H18 H 0 1 N N N -48.183 -36.207 21.650 -2.571 1.666 -0.346 H18 N7T 38 N7T H19 H19 H 0 1 N N N -46.954 -37.611 24.607 -5.370 4.023 -0.106 H19 N7T 39 N7T H20 H20 H 0 1 N N N -46.126 -33.915 18.882 -3.858 -3.785 1.407 H20 N7T 40 # # 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 N7T OAN CAM SING N N 1 N7T OAT CAL SING N N 2 N7T CAM CAL SING N N 3 N7T CAL CAK SING N N 4 N7T OAR CAJ SING N N 5 N7T CAK CAJ SING N N 6 N7T CAK OAS SING N N 7 N7T CAJ CAI SING N N 8 N7T CAI CAH SING N N 9 N7T CAI OAQ DOUB N N 10 N7T CAH N SING N N 11 N7T N CA SING N N 12 N7T O C DOUB N N 13 N7T C CA SING N N 14 N7T C OXT SING N N 15 N7T CA CB SING N N 16 N7T CB CG SING N N 17 N7T CG CD SING N N 18 N7T OE2 CD DOUB N N 19 N7T CD OE1 SING N N 20 N7T OAN H1 SING N N 21 N7T CAM H2 SING N N 22 N7T CAM H3 SING N N 23 N7T CAL H4 SING N N 24 N7T OAT H5 SING N N 25 N7T CAK H6 SING N N 26 N7T OAS H7 SING N N 27 N7T CAJ H8 SING N N 28 N7T OAR H9 SING N N 29 N7T CAH H10 SING N N 30 N7T CAH H11 SING N N 31 N7T N H12 SING N N 32 N7T CA H14 SING N N 33 N7T CB H15 SING N N 34 N7T CB H16 SING N N 35 N7T CG H17 SING N N 36 N7T CG H18 SING N N 37 N7T OE1 H19 SING N N 38 N7T OXT H20 SING N N 39 # # 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 N7T InChI InChI 1.03 "InChI=1S/C11H19NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5,7,9-10,12-13,15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,7+,9+,10+/m0/s1" N7T InChIKey InChI 1.03 PUFNBARRTADWAC-AJGMQJJTSA-N N7T SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CN[C@@H](CCC(O)=O)C(O)=O" N7T SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O)=O)C(O)=O" N7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)O)[C@@H](C(=O)O)NCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O" N7T SMILES "OpenEye OEToolkits" 2.0.7 "C(CC(=O)O)C(C(=O)O)NCC(=O)C(C(C(CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id N7T _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},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]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 N7T "Create component" 2019-11-14 PDBE N7T "Initial release" 2020-01-22 RCSB ##