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 
# 
