data_4SA # _chem_comp.id 4SA _chem_comp.name "tert-butyl [(1S)-1-(biphenyl-4-yl)-2-(hydroxyamino)-2-oxoethyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-20 _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 342.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4SA _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 4ZW5 _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 4SA C4 C1 C 0 1 Y N N 12.206 12.514 20.392 -7.239 1.221 -0.172 C4 4SA 1 4SA C14 C2 C 0 1 N N N 17.978 8.260 9.836 5.986 0.324 -0.252 C14 4SA 2 4SA C5 C3 C 0 1 Y N N 13.270 13.116 19.734 -6.741 0.668 0.994 C5 4SA 3 4SA C6 C4 C 0 1 Y N N 13.514 12.787 18.412 -5.402 0.349 1.093 C6 4SA 4 4SA C11 C5 C 0 1 N N S 14.267 10.509 12.394 1.041 -0.740 0.403 C11 4SA 5 4SA C7 C6 C 0 1 Y N N 13.050 11.545 16.340 -3.110 0.242 0.115 C7 4SA 6 4SA C8 C7 C 0 1 Y N N 13.241 12.559 15.409 -2.602 -0.309 1.289 C8 4SA 7 4SA C9 C8 C 0 1 Y N N 13.624 12.233 14.112 -1.261 -0.624 1.377 C9 4SA 8 4SA C10 C9 C 0 1 Y N N 13.808 10.900 13.776 -0.422 -0.394 0.301 C10 4SA 9 4SA C12 C10 C 0 1 N N N 16.499 10.322 11.487 3.116 0.507 0.125 C12 4SA 10 4SA C13 C11 C 0 1 N N N 16.673 8.929 9.439 5.218 1.628 -0.021 C13 4SA 11 4SA N1 N1 N 0 1 N N N 15.610 10.992 12.252 1.836 0.306 -0.245 N1 4SA 12 4SA N2 N2 N 0 1 N N N 13.810 12.235 10.706 0.666 -3.172 0.152 N2 4SA 13 4SA C3 C12 C 0 1 Y N N 11.399 11.591 19.738 -6.400 1.451 -1.247 C3 4SA 14 4SA C1 C13 C 0 1 Y N N 12.688 11.871 17.756 -4.551 0.584 0.015 C1 4SA 15 4SA C2 C14 C 0 1 Y N N 11.642 11.255 18.411 -5.059 1.135 -1.160 C2 4SA 16 4SA O1 O1 O 0 1 N N N 15.962 9.388 10.578 3.847 1.467 -0.471 O1 4SA 17 4SA C15 C15 C 0 1 N N N 15.773 7.892 8.801 5.229 1.969 1.470 C15 4SA 18 4SA C16 C16 C 0 1 N N N 16.916 10.030 8.422 5.884 2.758 -0.808 C16 4SA 19 4SA O2 O2 O 0 1 N N N 17.583 10.850 11.262 3.611 -0.179 0.998 O2 4SA 20 4SA C17 C17 C 0 1 N N N 13.443 11.077 11.267 1.294 -2.059 -0.278 C17 4SA 21 4SA O3 O3 O 0 1 N N N 12.483 10.443 10.838 2.063 -2.121 -1.214 O3 4SA 22 4SA O4 O4 O 0 1 N N N 13.030 12.779 9.595 0.904 -4.412 -0.489 O4 4SA 23 4SA C18 C18 C 0 1 Y N N 13.631 9.895 14.719 -0.922 0.153 -0.867 C18 4SA 24 4SA C19 C19 C 0 1 Y N N 13.245 10.218 16.012 -2.260 0.476 -0.964 C19 4SA 25 4SA H1 H1 H 0 1 N N N 12.003 12.766 21.423 -8.287 1.469 -0.245 H1 4SA 26 4SA H2 H2 H 0 1 N N N 17.776 7.468 10.572 5.978 0.081 -1.314 H2 4SA 27 4SA H3 H3 H 0 1 N N N 18.450 7.821 8.945 7.015 0.445 0.086 H3 4SA 28 4SA H4 H4 H 0 1 N N N 18.653 9.007 10.278 5.511 -0.481 0.309 H4 4SA 29 4SA H5 H5 H 0 1 N N N 13.898 13.830 20.246 -7.401 0.487 1.830 H5 4SA 30 4SA H6 H6 H 0 1 N N N 14.343 13.238 17.887 -5.014 -0.082 2.004 H6 4SA 31 4SA H7 H7 H 0 1 N N N 14.259 9.412 12.318 1.325 -0.813 1.453 H7 4SA 32 4SA H8 H8 H 0 1 N N N 13.093 13.591 15.690 -3.256 -0.488 2.130 H8 4SA 33 4SA H9 H9 H 0 1 N N N 13.776 13.008 13.376 -0.867 -1.051 2.287 H9 4SA 34 4SA H10 H10 H 0 1 N N N 15.890 11.829 12.722 1.441 0.853 -0.942 H10 4SA 35 4SA H11 H11 H 0 1 N N N 14.613 12.726 11.044 0.051 -3.123 0.900 H11 4SA 36 4SA H12 H12 H 0 1 N N N 10.576 11.131 20.265 -6.795 1.878 -2.157 H12 4SA 37 4SA H13 H13 H 0 1 N N N 11.025 10.528 17.904 -4.405 1.314 -2.000 H13 4SA 38 4SA H14 H14 H 0 1 N N N 15.581 7.081 9.519 6.258 2.089 1.808 H14 4SA 39 4SA H15 H15 H 0 1 N N N 14.820 8.361 8.514 4.682 2.897 1.634 H15 4SA 40 4SA H16 H16 H 0 1 N N N 16.264 7.481 7.907 4.754 1.164 2.031 H16 4SA 41 4SA H17 H17 H 0 1 N N N 17.569 10.798 8.862 5.876 2.515 -1.871 H17 4SA 42 4SA H18 H18 H 0 1 N N N 17.399 9.605 7.530 5.337 3.686 -0.644 H18 4SA 43 4SA H19 H19 H 0 1 N N N 15.956 10.484 8.137 6.913 2.878 -0.470 H19 4SA 44 4SA H20 H20 H 0 1 N N N 12.316 12.187 9.389 0.409 -5.151 -0.111 H20 4SA 45 4SA H21 H21 H 0 1 N N N 13.794 8.863 14.446 -0.262 0.330 -1.704 H21 4SA 46 4SA H22 H22 H 0 1 N N N 13.099 9.443 16.750 -2.648 0.903 -1.877 H22 4SA 47 # 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 4SA C16 C13 SING N N 1 4SA C15 C13 SING N N 2 4SA C13 C14 SING N N 3 4SA C13 O1 SING N N 4 4SA O4 N2 SING N N 5 4SA O1 C12 SING N N 6 4SA N2 C17 SING N N 7 4SA O3 C17 DOUB N N 8 4SA O2 C12 DOUB N N 9 4SA C17 C11 SING N N 10 4SA C12 N1 SING N N 11 4SA N1 C11 SING N N 12 4SA C11 C10 SING N N 13 4SA C10 C9 DOUB Y N 14 4SA C10 C18 SING Y N 15 4SA C9 C8 SING Y N 16 4SA C18 C19 DOUB Y N 17 4SA C8 C7 DOUB Y N 18 4SA C19 C7 SING Y N 19 4SA C7 C1 SING N N 20 4SA C1 C2 DOUB Y N 21 4SA C1 C6 SING Y N 22 4SA C2 C3 SING Y N 23 4SA C6 C5 DOUB Y N 24 4SA C5 C4 SING Y N 25 4SA C3 C4 DOUB Y N 26 4SA C4 H1 SING N N 27 4SA C14 H2 SING N N 28 4SA C14 H3 SING N N 29 4SA C14 H4 SING N N 30 4SA C5 H5 SING N N 31 4SA C6 H6 SING N N 32 4SA C11 H7 SING N N 33 4SA C8 H8 SING N N 34 4SA C9 H9 SING N N 35 4SA N1 H10 SING N N 36 4SA N2 H11 SING N N 37 4SA C3 H12 SING N N 38 4SA C2 H13 SING N N 39 4SA C15 H14 SING N N 40 4SA C15 H15 SING N N 41 4SA C15 H16 SING N N 42 4SA C16 H17 SING N N 43 4SA C16 H18 SING N N 44 4SA C16 H19 SING N N 45 4SA O4 H20 SING N N 46 4SA C18 H21 SING N N 47 4SA C19 H22 SING N N 48 # 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 4SA SMILES ACDLabs 12.01 "c2ccc(c1ccc(C(NC(OC(C)(C)C)=O)C(NO)=O)cc1)cc2" 4SA InChI InChI 1.03 "InChI=1S/C19H22N2O4/c1-19(2,3)25-18(23)20-16(17(22)21-24)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16,24H,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1" 4SA InChIKey InChI 1.03 BENZKHKGKDQWFM-INIZCTEOSA-N 4SA SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2ccccc2" 4SA SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2ccccc2" 4SA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2ccccc2)C(=O)NO" 4SA SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NC(c1ccc(cc1)c2ccccc2)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 4SA "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(1S)-1-(biphenyl-4-yl)-2-(hydroxyamino)-2-oxoethyl]carbamate" 4SA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(1S)-2-(oxidanylamino)-2-oxidanylidene-1-(4-phenylphenyl)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 4SA "Create component" 2015-05-20 RCSB 4SA "Initial release" 2016-03-30 RCSB #