data_R5T # _chem_comp.id R5T _chem_comp.name "tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-05 _chem_comp.pdbx_modified_date 2014-10-24 _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 332.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R5T _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 4R5T _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 R5T CAA CAA C 0 1 N N N 15.666 7.845 8.561 5.746 -0.203 0.255 CAA R5T 1 R5T CAX CAX C 0 1 N N N 16.397 8.910 9.396 5.015 -1.531 0.049 CAX R5T 2 R5T CAB CAB C 0 1 N N N 16.682 10.123 8.502 5.035 -1.900 -1.436 CAB R5T 3 R5T CAC CAC C 0 1 N N N 17.716 8.302 9.909 5.713 -2.628 0.855 CAC R5T 4 R5T OAQ OAQ O 0 1 N N N 15.539 9.298 10.507 3.640 -1.401 0.497 OAQ R5T 5 R5T CAR CAR C 0 1 N N N 15.985 10.292 11.353 2.882 -0.472 -0.116 CAR R5T 6 R5T OAD OAD O 0 1 N N N 17.149 10.688 11.334 3.357 0.211 -1.001 OAD R5T 7 R5T N N N 0 1 N N N 15.127 10.851 12.219 1.597 -0.300 0.253 N R5T 8 R5T CA CA C 0 1 N N S 13.722 10.413 12.290 0.773 0.710 -0.414 CA R5T 9 R5T C C C 0 1 N N N 12.841 11.205 11.301 0.990 2.049 0.243 C R5T 10 R5T O O O 0 1 N N N 11.821 10.708 10.838 1.757 2.149 1.177 O R5T 11 R5T NAO NAO N 0 1 N N N 13.279 12.412 10.942 0.331 3.135 -0.207 NAO R5T 12 R5T OAF OAF O 0 1 N N N 12.352 13.202 9.930 0.535 4.393 0.411 OAF R5T 13 R5T CAT CAT C 0 1 Y N N 13.246 10.509 13.598 -0.680 0.326 -0.305 CAT R5T 14 R5T CAJ CAJ C 0 1 Y N N 13.489 9.453 14.471 -1.165 -0.207 0.876 CAJ R5T 15 R5T CAL CAL C 0 1 Y N N 13.033 9.513 15.784 -2.496 -0.560 0.979 CAL R5T 16 R5T CAI CAI C 0 1 Y N N 12.540 11.628 14.038 -1.526 0.513 -1.382 CAI R5T 17 R5T CAK CAK C 0 1 Y N N 12.078 11.692 15.355 -2.859 0.162 -1.284 CAK R5T 18 R5T CAU CAU C 0 1 Y N N 12.331 10.633 16.226 -3.348 -0.379 -0.102 CAU R5T 19 R5T NAW NAW N 0 1 Y N N 11.890 10.670 17.478 -4.699 -0.737 -0.000 NAW R5T 20 R5T NAN NAN N 0 1 Y N N 11.281 11.579 17.991 -5.324 -1.285 1.127 NAN R5T 21 R5T CAH CAH C 0 1 Y N N 10.989 11.273 19.257 -6.585 -1.483 0.840 CAH R5T 22 R5T CAG CAG C 0 1 Y N N 11.471 10.059 19.493 -6.805 -1.068 -0.478 CAG R5T 23 R5T CAM CAM C 0 1 Y N N 12.043 9.677 18.359 -5.632 -0.609 -0.971 CAM R5T 24 R5T H1 H1 H 0 1 N N N 15.454 6.967 9.189 6.778 -0.301 -0.082 H1 R5T 25 R5T H2 H2 H 0 1 N N N 14.721 8.261 8.182 5.249 0.578 -0.320 H2 R5T 26 R5T H3 H3 H 0 1 N N N 16.300 7.545 7.714 5.732 0.059 1.313 H3 R5T 27 R5T H4 H4 H 0 1 N N N 17.205 10.895 9.086 6.067 -1.997 -1.773 H4 R5T 28 R5T H5 H5 H 0 1 N N N 17.312 9.814 7.655 4.514 -2.846 -1.583 H5 R5T 29 R5T H6 H6 H 0 1 N N N 15.733 10.530 8.124 4.537 -1.118 -2.011 H6 R5T 30 R5T H7 H7 H 0 1 N N N 17.496 7.434 10.548 5.699 -2.366 1.913 H7 R5T 31 R5T H8 H8 H 0 1 N N N 18.329 7.982 9.054 5.192 -3.574 0.709 H8 R5T 32 R5T H9 H9 H 0 1 N N N 18.265 9.056 10.492 6.745 -2.726 0.519 H9 R5T 33 R5T H10 H10 H 0 1 N N N 15.446 11.578 12.827 1.219 -0.846 0.960 H10 R5T 34 R5T H11 H11 H 0 1 N N N 13.684 9.359 11.977 1.054 0.772 -1.466 H11 R5T 35 R5T H12 H12 H 0 1 N N N 14.136 12.793 11.289 -0.283 3.056 -0.953 H12 R5T 36 R5T H13 H13 H 0 1 N N N 11.601 12.666 9.704 0.019 5.111 0.020 H13 R5T 37 R5T H14 H14 H 0 1 N N N 14.033 8.585 14.129 -0.503 -0.347 1.717 H14 R5T 38 R5T H15 H15 H 0 1 N N N 13.223 8.692 16.460 -2.875 -0.977 1.901 H15 R5T 39 R5T H16 H16 H 0 1 N N N 12.350 12.447 13.360 -1.145 0.933 -2.301 H16 R5T 40 R5T H17 H17 H 0 1 N N N 11.528 12.557 15.696 -3.519 0.308 -2.126 H17 R5T 41 R5T H18 H18 H 0 1 N N N 10.458 11.898 19.960 -7.329 -1.896 1.506 H18 R5T 42 R5T H19 H19 H 0 1 N N N 11.410 9.500 20.415 -7.746 -1.104 -1.007 H19 R5T 43 R5T H20 H20 H 0 1 N N N 12.541 8.736 18.180 -5.469 -0.213 -1.963 H20 R5T 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 R5T CAB CAX SING N N 1 R5T CAA CAX SING N N 2 R5T CAX CAC SING N N 3 R5T CAX OAQ SING N N 4 R5T OAF NAO SING N N 5 R5T OAQ CAR SING N N 6 R5T O C DOUB N N 7 R5T NAO C SING N N 8 R5T C CA SING N N 9 R5T OAD CAR DOUB N N 10 R5T CAR N SING N N 11 R5T N CA SING N N 12 R5T CA CAT SING N N 13 R5T CAT CAI DOUB Y N 14 R5T CAT CAJ SING Y N 15 R5T CAI CAK SING Y N 16 R5T CAJ CAL DOUB Y N 17 R5T CAK CAU DOUB Y N 18 R5T CAL CAU SING Y N 19 R5T CAU NAW SING N N 20 R5T NAW NAN SING Y N 21 R5T NAW CAM SING Y N 22 R5T NAN CAH DOUB Y N 23 R5T CAM CAG DOUB Y N 24 R5T CAH CAG SING Y N 25 R5T CAA H1 SING N N 26 R5T CAA H2 SING N N 27 R5T CAA H3 SING N N 28 R5T CAB H4 SING N N 29 R5T CAB H5 SING N N 30 R5T CAB H6 SING N N 31 R5T CAC H7 SING N N 32 R5T CAC H8 SING N N 33 R5T CAC H9 SING N N 34 R5T N H10 SING N N 35 R5T CA H11 SING N N 36 R5T NAO H12 SING N N 37 R5T OAF H13 SING N N 38 R5T CAJ H14 SING N N 39 R5T CAL H15 SING N N 40 R5T CAI H16 SING N N 41 R5T CAK H17 SING N N 42 R5T CAH H18 SING N N 43 R5T CAG H19 SING N N 44 R5T CAM H20 SING N N 45 # 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 R5T SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NC(c1ccc(cc1)n2nccc2)C(=O)NO" R5T InChI InChI 1.03 "InChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1" R5T InChIKey InChI 1.03 PGHJYUATTUXMSH-ZDUSSCGKSA-N R5T SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)n2cccn2" R5T SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)n2cccn2" R5T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)n2cccn2)C(=O)NO" R5T SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NC(c1ccc(cc1)n2cccn2)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 R5T "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate" R5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[(1S)-2-(oxidanylamino)-2-oxidanylidene-1-(4-pyrazol-1-ylphenyl)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 R5T "Create component" 2014-09-05 RCSB R5T "Initial release" 2014-10-29 RCSB #