data_W9U
# 
_chem_comp.id                                    W9U 
_chem_comp.name                                  "cyclohexyl[4-(hydroxyamino)piperidin-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        226.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W9U 
_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        5STO 
_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 
W9U N1  N1  N 0 1 N N N -3.126 13.533 -34.013 4.355  0.769  0.188  N1  W9U 1  
W9U C7  C1  C 0 1 N N N -1.624 15.835 -35.962 1.598  -1.832 0.023  C7  W9U 2  
W9U C8  C2  C 0 1 N N N -1.870 15.455 -34.502 2.812  -1.023 -0.446 C8  W9U 3  
W9U C9  C3  C 0 1 N N N -2.001 13.967 -34.430 3.171  0.014  0.619  C9  W9U 4  
W9U O1  O1  O 0 1 N N N -3.223 12.215 -33.955 4.103  1.462  -1.076 O1  W9U 5  
W9U C1  C4  C 0 1 N N N -0.351 17.398 -40.907 -3.112 1.933  -0.269 C1  W9U 6  
W9U C5  C5  C 0 1 N N N -2.133 15.673 -40.847 -4.312 -0.060 0.641  C5  W9U 7  
W9U C6  C6  C 0 1 N N N 0.022  15.342 -37.727 -0.710 -1.048 -0.205 C6  W9U 8  
W9U C4  C7  C 0 1 N N N -1.442 15.008 -39.660 -3.155 -0.959 0.197  C4  W9U 9  
W9U C3  C8  C 0 1 N N N -0.710 16.064 -38.833 -1.849 -0.163 0.232  C3  W9U 10 
W9U C2  C9  C 0 1 N N N 0.335  16.756 -39.701 -1.956 1.035  -0.714 C2  W9U 11 
W9U O   O2  O 0 1 N N N 1.184  15.104 -37.813 -0.891 -1.891 -1.058 O   W9U 12 
W9U C   C10 C 0 1 N N N -1.088 16.341 -41.720 -4.419 1.138  -0.304 C   W9U 13 
W9U N   N2  N 0 1 N N N -0.627 14.938 -36.576 0.509  -0.902 0.351  N   W9U 14 
W9U C11 C11 C 0 1 N N N 0.122  14.125 -35.606 0.774  0.191  1.297  C11 W9U 15 
W9U C10 C12 C 0 1 N N N -0.816 13.180 -34.860 1.997  0.976  0.814  C10 W9U 16 
W9U H1  H1  H 0 1 N N N -3.279 13.897 -33.094 4.652  1.417  0.903  H1  W9U 17 
W9U H2  H2  H 0 1 N N N -1.254 16.870 -36.008 1.277  -2.504 -0.773 H2  W9U 18 
W9U H3  H3  H 0 1 N N N -2.570 15.758 -36.519 1.864  -2.412 0.906  H3  W9U 19 
W9U H4  H4  H 0 1 N N N -1.024 15.786 -33.882 3.657  -1.694 -0.601 H4  W9U 20 
W9U H5  H5  H 0 1 N N N -2.795 15.929 -34.143 2.572  -0.517 -1.381 H5  W9U 21 
W9U H6  H6  H 0 1 N N N -1.620 13.981 -33.398 3.386  -0.491 1.561  H6  W9U 22 
W9U H7  H7  H 0 1 N N N -4.085 11.974 -33.637 4.857  1.974  -1.401 H7  W9U 23 
W9U H8  H8  H 0 1 N N N 0.407  17.881 -41.541 -2.929 2.287  0.745  H8  W9U 24 
W9U H9  H9  H 0 1 N N N -1.070 18.153 -40.556 -3.189 2.787  -0.943 H9  W9U 25 
W9U H10 H10 H 0 1 N N N -2.846 16.428 -40.483 -5.242 -0.627 0.617  H10 W9U 26 
W9U H11 H11 H 0 1 N N N -2.671 14.913 -41.433 -4.128 0.293  1.656  H11 W9U 27 
W9U H12 H12 H 0 1 N N N -2.194 14.508 -39.032 -3.079 -1.812 0.871  H12 W9U 28 
W9U H13 H13 H 0 1 N N N -0.719 14.265 -40.027 -3.339 -1.312 -0.817 H13 W9U 29 
W9U H14 H14 H 0 1 N N N -1.421 16.796 -38.421 -1.666 0.190  1.247  H14 W9U 30 
W9U H15 H15 H 0 1 N N N 1.072  16.017 -40.048 -2.140 0.682  -1.728 H15 W9U 31 
W9U H16 H16 H 0 1 N N N 0.845  17.533 -39.112 -1.026 1.602  -0.689 H16 W9U 32 
W9U H17 H17 H 0 1 N N N -1.579 16.817 -42.582 -5.243 1.778  0.012  H17 W9U 33 
W9U H18 H18 H 0 1 N N N -0.371 15.587 -42.077 -4.602 0.784  -1.319 H18 W9U 34 
W9U H19 H19 H 0 1 N N N 0.881  13.534 -36.139 -0.091 0.853  1.343  H19 W9U 35 
W9U H20 H20 H 0 1 N N N 0.616  14.790 -34.882 0.972  -0.223 2.286  H20 W9U 36 
W9U H21 H21 H 0 1 N N N -1.131 12.362 -35.525 2.262  1.729  1.556  H21 W9U 37 
W9U H22 H22 H 0 1 N N N -0.305 12.762 -33.980 1.765  1.464  -0.133 H22 W9U 38 
# 
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 
W9U C   C1  SING N N 1  
W9U C   C5  SING N N 2  
W9U C1  C2  SING N N 3  
W9U C5  C4  SING N N 4  
W9U C2  C3  SING N N 5  
W9U C4  C3  SING N N 6  
W9U C3  C6  SING N N 7  
W9U O   C6  DOUB N N 8  
W9U C6  N   SING N N 9  
W9U N   C7  SING N N 10 
W9U N   C11 SING N N 11 
W9U C7  C8  SING N N 12 
W9U C11 C10 SING N N 13 
W9U C10 C9  SING N N 14 
W9U C8  C9  SING N N 15 
W9U C9  N1  SING N N 16 
W9U N1  O1  SING N N 17 
W9U N1  H1  SING N N 18 
W9U C7  H2  SING N N 19 
W9U C7  H3  SING N N 20 
W9U C8  H4  SING N N 21 
W9U C8  H5  SING N N 22 
W9U C9  H6  SING N N 23 
W9U O1  H7  SING N N 24 
W9U C1  H8  SING N N 25 
W9U C1  H9  SING N N 26 
W9U C5  H10 SING N N 27 
W9U C5  H11 SING N N 28 
W9U C4  H12 SING N N 29 
W9U C4  H13 SING N N 30 
W9U C3  H14 SING N N 31 
W9U C2  H15 SING N N 32 
W9U C2  H16 SING N N 33 
W9U C   H17 SING N N 34 
W9U C   H18 SING N N 35 
W9U C11 H19 SING N N 36 
W9U C11 H20 SING N N 37 
W9U C10 H21 SING N N 38 
W9U C10 H22 SING N N 39 
# 
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 
W9U SMILES           ACDLabs              12.01 "O=C(C1CCCCC1)N1CCC(NO)CC1"                                                             
W9U InChI            InChI                1.06  "InChI=1S/C12H22N2O2/c15-12(10-4-2-1-3-5-10)14-8-6-11(13-16)7-9-14/h10-11,13,16H,1-9H2" 
W9U InChIKey         InChI                1.06  BVXVXAAIOFQKMZ-UHFFFAOYSA-N                                                             
W9U SMILES_CANONICAL CACTVS               3.385 "ONC1CCN(CC1)C(=O)C2CCCCC2"                                                             
W9U SMILES           CACTVS               3.385 "ONC1CCN(CC1)C(=O)C2CCCCC2"                                                             
W9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)C(=O)N2CCC(CC2)NO"                                                           
W9U SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)C(=O)N2CCC(CC2)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 
W9U "SYSTEMATIC NAME" ACDLabs              12.01 "cyclohexyl[4-(hydroxyamino)piperidin-1-yl]methanone"   
W9U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "cyclohexyl-[4-(oxidanylamino)piperidin-1-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W9U "Create component" 2022-09-02 RCSB 
W9U "Initial release"  2022-11-02 RCSB 
# 
