data_7TD # _chem_comp.id 7TD _chem_comp.name "N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(but-2-yn-1-yl)oxy]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-05 _chem_comp.pdbx_modified_date 2017-06-02 _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 319.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TD _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 5U3B _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 7TD C1 C1 C 0 1 N N S 16.056 -15.987 11.923 3.215 0.122 -0.250 C1 7TD 1 7TD C2 C2 C 0 1 N N N 15.527 -14.973 12.974 3.871 -1.234 -0.244 C2 7TD 2 7TD C3 C3 C 0 1 N N N 16.475 -15.388 10.525 3.722 0.939 0.941 C3 7TD 3 7TD O1 O1 O 0 1 N N N 14.484 -14.346 12.772 3.293 -2.185 0.240 O1 7TD 4 7TD O2 O2 O 0 1 N N N 11.360 -22.419 11.048 -4.613 0.314 -0.242 O2 7TD 5 7TD O3 O3 O 0 1 N N N 16.558 -18.768 11.915 1.413 1.921 -1.138 O3 7TD 6 7TD C11 C4 C 0 1 Y N N 14.279 -19.395 11.650 -0.519 0.762 -0.525 C11 7TD 7 7TD C12 C5 C 0 1 Y N N 12.898 -19.025 11.656 -1.368 1.756 -1.018 C12 7TD 8 7TD C13 C6 C 0 1 Y N N 11.896 -20.013 11.481 -2.733 1.603 -0.922 C13 7TD 9 7TD C14 C7 C 0 1 N N N 15.389 -18.383 11.811 0.945 0.923 -0.626 C14 7TD 10 7TD C15 C8 C 0 1 N N N 8.584 -24.409 10.273 -7.739 -0.862 0.396 C15 7TD 11 7TD C16 C9 C 0 1 N N N 7.814 -25.615 9.925 -9.211 -0.850 0.410 C16 7TD 12 7TD C4 C10 C 0 1 N N N 15.293 -14.973 9.618 3.154 2.358 0.865 C4 7TD 13 7TD C5 C11 C 0 1 N N N 17.388 -14.159 10.679 3.268 0.277 2.243 C5 7TD 14 7TD N1 N1 N 0 1 N N N 17.211 -16.393 9.749 5.189 0.997 0.906 N1 7TD 15 7TD C6 C12 C 0 1 N N N 9.235 -23.416 10.576 -6.565 -0.872 0.385 C6 7TD 16 7TD C7 C13 C 0 1 N N N 9.957 -22.185 10.941 -5.093 -0.884 0.372 C7 7TD 17 7TD C8 C14 C 0 1 Y N N 12.248 -21.383 11.267 -3.267 0.461 -0.335 C8 7TD 18 7TD C9 C15 C 0 1 Y N N 13.618 -21.739 11.234 -2.425 -0.530 0.157 C9 7TD 19 7TD C10 C16 C 0 1 Y N N 14.626 -20.755 11.411 -1.059 -0.382 0.068 C10 7TD 20 7TD N2 N2 N 0 1 N N N 15.076 -17.069 11.780 1.763 -0.037 -0.150 N2 7TD 21 7TD N3 N3 N 0 1 N N N 16.277 -14.731 14.064 5.100 -1.391 -0.775 N3 7TD 22 7TD O4 O4 O 0 1 N N N 15.689 -13.745 14.902 5.669 -2.684 -0.873 O4 7TD 23 7TD H1 H1 H 0 1 N N N 16.969 -16.427 12.351 3.461 0.641 -1.176 H1 7TD 24 7TD H2 H2 H 0 1 N N N 12.617 -17.991 11.794 -0.955 2.644 -1.473 H2 7TD 25 7TD H3 H3 H 0 1 N N N 10.855 -19.728 11.510 -3.390 2.371 -1.302 H3 7TD 26 7TD H4 H4 H 0 1 N N N 7.085 -25.371 9.138 -9.577 -1.763 0.878 H4 7TD 27 7TD H5 H5 H 0 1 N N N 8.499 -26.395 9.561 -9.562 0.014 0.974 H5 7TD 28 7TD H6 H6 H 0 1 N N N 7.283 -25.981 10.816 -9.583 -0.791 -0.613 H6 7TD 29 7TD H7 H7 H 0 1 N N N 14.685 -14.214 10.132 3.605 2.972 1.645 H7 7TD 30 7TD H8 H8 H 0 1 N N N 15.682 -14.556 8.677 3.379 2.787 -0.111 H8 7TD 31 7TD H9 H9 H 0 1 N N N 14.672 -15.854 9.400 2.074 2.325 1.008 H9 7TD 32 7TD H10 H10 H 0 1 N N N 18.244 -14.416 11.320 3.672 -0.734 2.298 H10 7TD 33 7TD H11 H11 H 0 1 N N N 17.752 -13.847 9.689 3.629 0.859 3.092 H11 7TD 34 7TD H12 H12 H 0 1 N N N 16.820 -13.336 11.137 2.179 0.234 2.269 H12 7TD 35 7TD H13 H13 H 0 1 N N N 17.998 -16.712 10.277 5.516 1.371 0.028 H13 7TD 36 7TD H14 H14 H 0 1 N N N 16.609 -17.166 9.549 5.549 1.531 1.683 H14 7TD 37 7TD H16 H16 H 0 1 N N N 9.779 -21.423 10.168 -4.742 -1.748 -0.193 H16 7TD 38 7TD H17 H17 H 0 1 N N N 9.580 -21.822 11.908 -4.721 -0.942 1.394 H17 7TD 39 7TD H18 H18 H 0 1 N N N 13.899 -22.769 11.073 -2.843 -1.415 0.612 H18 7TD 40 7TD H19 H19 H 0 1 N N N 15.666 -21.041 11.364 -0.406 -1.152 0.451 H19 7TD 41 7TD H20 H20 H 0 1 N N N 14.116 -16.819 11.652 1.389 -0.834 0.259 H20 7TD 42 7TD H21 H21 H 0 1 N N N 17.144 -15.189 14.261 5.594 -0.619 -1.090 H21 7TD 43 7TD H22 H22 H 0 1 N N N 14.879 -13.439 14.512 6.551 -2.697 -1.268 H22 7TD 44 # 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 7TD C4 C3 SING N N 1 7TD N1 C3 SING N N 2 7TD C16 C15 SING N N 3 7TD C15 C6 TRIP N N 4 7TD C3 C5 SING N N 5 7TD C3 C1 SING N N 6 7TD C6 C7 SING N N 7 7TD C7 O2 SING N N 8 7TD O2 C8 SING N N 9 7TD C9 C8 DOUB Y N 10 7TD C9 C10 SING Y N 11 7TD C8 C13 SING Y N 12 7TD C10 C11 DOUB Y N 13 7TD C13 C12 DOUB Y N 14 7TD C11 C12 SING Y N 15 7TD C11 C14 SING N N 16 7TD N2 C14 SING N N 17 7TD N2 C1 SING N N 18 7TD C14 O3 DOUB N N 19 7TD C1 C2 SING N N 20 7TD O1 C2 DOUB N N 21 7TD C2 N3 SING N N 22 7TD N3 O4 SING N N 23 7TD C1 H1 SING N N 24 7TD C12 H2 SING N N 25 7TD C13 H3 SING N N 26 7TD C16 H4 SING N N 27 7TD C16 H5 SING N N 28 7TD C16 H6 SING N N 29 7TD C4 H7 SING N N 30 7TD C4 H8 SING N N 31 7TD C4 H9 SING N N 32 7TD C5 H10 SING N N 33 7TD C5 H11 SING N N 34 7TD C5 H12 SING N N 35 7TD N1 H13 SING N N 36 7TD N1 H14 SING N N 37 7TD C7 H16 SING N N 38 7TD C7 H17 SING N N 39 7TD C9 H18 SING N N 40 7TD C10 H19 SING N N 41 7TD N2 H20 SING N N 42 7TD N3 H21 SING N N 43 7TD O4 H22 SING N N 44 # 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 7TD SMILES ACDLabs 12.01 "C(C(NO)=O)(C(C)(C)N)NC(=O)c1ccc(OCC#CC)cc1" 7TD InChI InChI 1.03 "InChI=1S/C16H21N3O4/c1-4-5-10-23-12-8-6-11(7-9-12)14(20)18-13(15(21)19-22)16(2,3)17/h6-9,13,22H,10,17H2,1-3H3,(H,18,20)(H,19,21)/t13-/m1/s1" 7TD InChIKey InChI 1.03 JPCUWLVKAJJSLN-CYBMUJFWSA-N 7TD SMILES_CANONICAL CACTVS 3.385 "CC#CCOc1ccc(cc1)C(=O)N[C@H](C(=O)NO)C(C)(C)N" 7TD SMILES CACTVS 3.385 "CC#CCOc1ccc(cc1)C(=O)N[CH](C(=O)NO)C(C)(C)N" 7TD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC#CCOc1ccc(cc1)C(=O)N[C@H](C(=O)NO)C(C)(C)N" 7TD SMILES "OpenEye OEToolkits" 2.0.6 "CC#CCOc1ccc(cc1)C(=O)NC(C(=O)NO)C(C)(C)N" # 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 7TD "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(but-2-yn-1-yl)oxy]benzamide" 7TD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-but-2-ynoxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7TD "Create component" 2016-12-05 RCSB 7TD "Initial release" 2017-06-07 RCSB #