data_4TY # _chem_comp.id 4TY _chem_comp.name "tert-butyl [(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 Br N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-27 _chem_comp.pdbx_modified_date 2016-03-25 _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 345.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TY _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 4ZX8 _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 4TY C4 C1 C 0 1 Y N N 85.195 15.682 31.488 -0.619 0.313 0.296 C4 4TY 1 4TY C5 C2 C 0 1 N N R 83.776 15.246 31.194 0.828 0.713 0.426 C5 4TY 2 4TY C6 C3 C 0 1 N N N 81.773 16.517 31.226 2.954 -0.434 0.106 C6 4TY 3 4TY C11 C4 C 0 1 N N N 83.763 14.143 30.162 1.031 2.072 -0.191 C11 4TY 4 4TY C7 C5 C 0 1 N N N 79.640 17.520 30.714 5.101 -1.461 -0.077 C7 4TY 5 4TY C8 C6 C 0 1 N N N 78.879 17.917 29.469 5.817 -0.118 -0.240 C8 4TY 6 4TY C9 C7 C 0 1 N N N 78.679 16.817 31.649 5.818 -2.524 -0.911 C9 4TY 7 4TY C10 C8 C 0 1 N N N 80.182 18.768 31.378 5.117 -1.871 1.397 C10 4TY 8 4TY C12 C9 C 0 1 Y N N 85.686 16.856 30.931 -1.089 -0.202 -0.897 C12 4TY 9 4TY C13 C10 C 0 1 Y N N 86.987 17.259 31.202 -2.415 -0.574 -1.015 C13 4TY 10 4TY N1 N1 N 0 1 N N N 83.002 16.338 30.719 1.669 -0.268 -0.265 N1 4TY 11 4TY N2 N2 N 0 1 N N N 83.537 12.882 30.550 0.356 3.137 0.286 N2 4TY 12 4TY C3 C11 C 0 1 Y N N 86.003 14.910 32.318 -1.474 0.457 1.372 C3 4TY 13 4TY BR1 BR1 BR 0 0 N N N 89.580 17.057 32.392 -5.086 -0.938 -0.099 BR1 4TY 14 4TY C1 C12 C 0 1 Y N N 87.794 16.487 32.029 -3.272 -0.430 0.062 C1 4TY 15 4TY C2 C13 C 0 1 Y N N 87.306 15.312 32.590 -2.802 0.090 1.254 C2 4TY 16 4TY O1 O1 O 0 1 N N N 80.697 16.671 30.328 3.727 -1.335 -0.530 O1 4TY 17 4TY O2 O2 O 0 1 N N N 81.565 16.133 32.378 3.415 0.229 1.013 O2 4TY 18 4TY O3 O3 O 0 1 N N N 83.951 14.403 28.975 1.803 2.209 -1.117 O3 4TY 19 4TY O4 O4 O 0 1 N N N 83.517 11.809 29.565 0.547 4.414 -0.294 O4 4TY 20 4TY H1 H1 H 0 1 N N N 83.334 14.857 32.123 1.103 0.747 1.480 H1 4TY 21 4TY H2 H2 H 0 1 N N N 78.047 18.582 29.744 6.848 -0.212 0.100 H2 4TY 22 4TY H3 H3 H 0 1 N N N 79.555 18.442 28.778 5.805 0.175 -1.290 H3 4TY 23 4TY H4 H4 H 0 1 N N N 78.482 17.016 28.979 5.306 0.640 0.354 H4 4TY 24 4TY H5 H5 H 0 1 N N N 79.210 16.518 32.564 5.308 -3.481 -0.795 H5 4TY 25 4TY H6 H6 H 0 1 N N N 77.856 17.499 31.909 5.806 -2.232 -1.961 H6 4TY 26 4TY H7 H7 H 0 1 N N N 78.272 15.924 31.153 6.849 -2.619 -0.571 H7 4TY 27 4TY H8 H8 H 0 1 N N N 80.738 18.489 32.285 6.149 -1.966 1.737 H8 4TY 28 4TY H9 H9 H 0 1 N N N 80.855 19.291 30.682 4.607 -1.113 1.991 H9 4TY 29 4TY H10 H10 H 0 1 N N N 79.347 19.431 31.649 4.608 -2.828 1.513 H10 4TY 30 4TY H11 H11 H 0 1 N N N 85.057 17.454 30.288 -0.420 -0.314 -1.738 H11 4TY 31 4TY H12 H12 H 0 1 N N N 87.371 18.171 30.770 -2.783 -0.975 -1.948 H12 4TY 32 4TY H13 H13 H 0 1 N N N 83.364 16.958 30.023 1.301 -0.797 -0.990 H13 4TY 33 4TY H14 H14 H 0 1 N N N 83.382 12.676 31.516 -0.261 3.027 1.026 H14 4TY 34 4TY H15 H15 H 0 1 N N N 85.618 13.999 32.751 -1.106 0.855 2.306 H15 4TY 35 4TY H16 H16 H 0 1 N N N 87.935 14.715 33.233 -3.470 0.202 2.095 H16 4TY 36 4TY H17 H17 H 0 1 N N N 83.679 12.169 28.701 0.020 5.114 0.115 H17 4TY 37 # 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 4TY O3 C11 DOUB N N 1 4TY C8 C7 SING N N 2 4TY O4 N2 SING N N 3 4TY C11 N2 SING N N 4 4TY C11 C5 SING N N 5 4TY O1 C7 SING N N 6 4TY O1 C6 SING N N 7 4TY C7 C10 SING N N 8 4TY C7 C9 SING N N 9 4TY N1 C5 SING N N 10 4TY N1 C6 SING N N 11 4TY C12 C13 DOUB Y N 12 4TY C12 C4 SING Y N 13 4TY C5 C4 SING N N 14 4TY C13 C1 SING Y N 15 4TY C6 O2 DOUB N N 16 4TY C4 C3 DOUB Y N 17 4TY C1 BR1 SING N N 18 4TY C1 C2 DOUB Y N 19 4TY C3 C2 SING Y N 20 4TY C5 H1 SING N N 21 4TY C8 H2 SING N N 22 4TY C8 H3 SING N N 23 4TY C8 H4 SING N N 24 4TY C9 H5 SING N N 25 4TY C9 H6 SING N N 26 4TY C9 H7 SING N N 27 4TY C10 H8 SING N N 28 4TY C10 H9 SING N N 29 4TY C10 H10 SING N N 30 4TY C12 H11 SING N N 31 4TY C13 H12 SING N N 32 4TY N1 H13 SING N N 33 4TY N2 H14 SING N N 34 4TY C3 H15 SING N N 35 4TY C2 H16 SING N N 36 4TY O4 H17 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 4TY SMILES ACDLabs 12.01 "c1(ccc(cc1)Br)C(C(NO)=O)NC(=O)OC(C)(C)C" 4TY InChI InChI 1.03 "InChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1" 4TY InChIKey InChI 1.03 PTGPKEUQHUZVQH-SNVBAGLBSA-N 4TY SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1" 4TY SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(Br)cc1" 4TY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N[C@H](c1ccc(cc1)Br)C(=O)NO" 4TY SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NC(c1ccc(cc1)Br)C(=O)NO" # 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 4TY "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate" 4TY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(oxidanylamino)-2-oxidanylidene-ethyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4TY "Create component" 2015-05-27 RCSB 4TY "Initial release" 2016-03-30 RCSB #