data_OYU
# 
_chem_comp.id                                    OYU 
_chem_comp.name                                  "~{tert}-butyl ~{N}-(2-hydroxyethyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-28 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        161.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OYU 
_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        8B4F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
OYU C6  C1  C 0 1 N N N N N N 14.089 -19.106 -1.314 3.724  0.129  0.412  C6  OYU 1  
OYU C2  C2  C 0 1 N N N N N N 17.161 -24.719 -0.070 -2.440 0.134  -1.467 C2  OYU 2  
OYU C5  C3  C 0 1 N N N N N N 13.662 -20.547 -1.086 2.385  0.779  0.055  C5  OYU 3  
OYU C4  C4  C 0 1 N N N N N N 15.387 -22.189 -0.502 0.022  0.186  0.065  C4  OYU 4  
OYU N   N1  N 0 1 N N N N N N 14.567 -21.210 -0.164 1.298  -0.170 0.309  N   OYU 5  
OYU C   C5  C 0 1 N N N N N N 18.418 -22.728 -0.759 -3.319 -1.353 0.338  C   OYU 6  
OYU O   O1  O 0 1 N N N N N N 16.357 -22.518 0.523  -0.977 -0.686 0.298  O   OYU 7  
OYU C1  C6  C 0 1 N N N N N N 17.536 -23.300 0.338  -2.327 -0.234 0.014  C1  OYU 8  
OYU C3  C7  C 0 1 N N N N N N 18.176 -23.312 1.729  -2.645 0.993  0.870  C3  OYU 9  
OYU O1  O2  O 0 1 N N N N N N 15.372 -22.798 -1.574 -0.228 1.295  -0.364 O1  OYU 10 
OYU O2  O3  O 0 1 N N N N N N 13.134 -18.459 -2.149 3.969  -0.970 -0.468 O2  OYU 11 
OYU H1  H1  H 0 1 N N N N N N 15.075 -19.088 -1.801 4.523  0.863  0.308  H1  OYU 12 
OYU H2  H2  H 0 1 N N N N N N 14.147 -18.583 -0.348 3.691  -0.229 1.440  H2  OYU 13 
OYU H3  H3  H 0 1 N N N N N N 16.520 -25.166 0.704  -3.454 0.474  -1.681 H3  OYU 14 
OYU H4  H4  H 0 1 N N N N N N 16.618 -24.694 -1.026 -1.734 0.931  -1.698 H4  OYU 15 
OYU H5  H5  H 0 1 N N N N N N 18.074 -25.322 -0.183 -2.213 -0.740 -2.077 H5  OYU 16 
OYU H6  H6  H 0 1 N N N N N N 12.645 -20.560 -0.667 2.239  1.670  0.666  H6  OYU 17 
OYU H7  H7  H 0 1 N N N N N N 13.669 -21.082 -2.047 2.386  1.058  -0.999 H7  OYU 18 
OYU H8  H8  H 0 1 N N N N N N 14.570 -20.906 0.789  1.498  -1.056 0.652  H8  OYU 19 
OYU H9  H9  H 0 1 N N N N N N 18.709 -21.700 -0.497 -3.092 -2.227 -0.272 H9  OYU 20 
OYU H10 H10 H 0 1 N N N N N N 19.320 -23.349 -0.865 -3.238 -1.615 1.393  H10 OYU 21 
OYU H11 H11 H 0 1 N N N N N N 17.863 -22.721 -1.709 -4.332 -1.014 0.124  H11 OYU 22 
OYU H12 H12 H 0 1 N N N N N N 17.469 -23.740 2.455  -3.659 1.333  0.656  H12 OYU 23 
OYU H13 H13 H 0 1 N N N N N N 19.092 -23.921 1.706  -2.565 0.731  1.925  H13 OYU 24 
OYU H14 H14 H 0 1 N N N N N N 18.427 -22.283 2.026  -1.939 1.791  0.639  H14 OYU 25 
OYU H15 H15 H 0 1 N N N N N N 13.398 -17.558 -2.294 4.802  -1.430 -0.300 H15 OYU 26 
# 
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 
OYU O2 C6  SING N N 1  
OYU O1 C4  DOUB N N 2  
OYU C6 C5  SING N N 3  
OYU C5 N   SING N N 4  
OYU C  C1  SING N N 5  
OYU C4 N   SING N N 6  
OYU C4 O   SING N N 7  
OYU C2 C1  SING N N 8  
OYU C1 O   SING N N 9  
OYU C1 C3  SING N N 10 
OYU C6 H1  SING N N 11 
OYU C6 H2  SING N N 12 
OYU C2 H3  SING N N 13 
OYU C2 H4  SING N N 14 
OYU C2 H5  SING N N 15 
OYU C5 H6  SING N N 16 
OYU C5 H7  SING N N 17 
OYU N  H8  SING N N 18 
OYU C  H9  SING N N 19 
OYU C  H10 SING N N 20 
OYU C  H11 SING N N 21 
OYU C3 H12 SING N N 22 
OYU C3 H13 SING N N 23 
OYU C3 H14 SING N N 24 
OYU O2 H15 SING N N 25 
# 
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 
OYU InChI            InChI                1.06  "InChI=1S/C7H15NO3/c1-7(2,3)11-6(10)8-4-5-9/h9H,4-5H2,1-3H3,(H,8,10)" 
OYU InChIKey         InChI                1.06  GPTXCAZYUMDUMN-UHFFFAOYSA-N                                           
OYU SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)NCCO"                                                  
OYU SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)NCCO"                                                  
OYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NCCO"                                                  
OYU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NCCO"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           OYU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{tert}-butyl ~{N}-(2-hydroxyethyl)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 
OYU "Create component" 2022-09-28 PDBE 
OYU "Modify formula"   2023-05-15 PDBE 
OYU "Initial release"  2023-09-27 RCSB 
OYU "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            OYU 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C6 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
