data_A1H9W
# 
_chem_comp.id                                    A1H9W 
_chem_comp.name                                  "[4-(methylamino)oxan-4-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        145.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9W 
_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        9F52 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H9W N1  N1  N 0 1 N N N N N N 0.895  -13.137 10.133 -0.640 0.714  -0.995 N1  A1H9W 1  
A1H9W C4  C1  C 0 1 N N N N N N 0.362  -11.470 11.891 0.553  0.696  1.147  C4  A1H9W 2  
A1H9W C5  C2  C 0 1 N N N N N N 1.059  -10.136 11.928 1.890  0.969  0.453  C5  A1H9W 3  
A1H9W C6  C3  C 0 1 N N N N N N 3.105  -11.157 12.531 1.706  -1.030 -0.858 C6  A1H9W 4  
A1H9W C7  C4  C 0 1 N N N N N N 2.725  -11.931 11.297 0.361  -1.384 -0.217 C7  A1H9W 5  
A1H9W C1  C5  C 0 1 N N N N N N -0.424 -13.768 10.180 -1.356 1.946  -0.637 C1  A1H9W 6  
A1H9W C2  C6  C 0 1 N N N N N N 1.335  -12.569 11.436 -0.353 -0.094 0.198  C2  A1H9W 7  
A1H9W C3  C7  C 0 1 N N N N N N 1.381  -13.726 12.439 -1.663 -0.439 0.910  C3  A1H9W 8  
A1H9W O1  O1  O 0 1 N N N N N N 0.837  -13.353 13.702 -2.553 -1.073 -0.011 O1  A1H9W 9  
A1H9W O2  O2  O 0 1 N N N N N N 2.137  -10.166 12.855 2.487  -0.270 0.066  O2  A1H9W 10 
A1H9W H4  H1  H 0 1 N N N N N N 1.563  -13.824 9.847  -1.157 0.181  -1.678 H4  A1H9W 11 
A1H9W H9  H3  H 0 1 N N N N N N -0.482 -11.419 11.187 0.725  0.116  2.053  H9  A1H9W 12 
A1H9W H8  H4  H 0 1 N N N N N N -0.013 -11.711 12.897 0.076  1.641  1.404  H8  A1H9W 13 
A1H9W H11 H5  H 0 1 N N N N N N 1.449  -9.903  10.926 1.722  1.584  -0.431 H11 A1H9W 14 
A1H9W H10 H6  H 0 1 N N N N N N 0.341  -9.360  12.232 2.555  1.494  1.139  H10 A1H9W 15 
A1H9W H13 H7  H 0 1 N N N N N N 4.073  -10.665 12.358 2.237  -1.946 -1.116 H13 A1H9W 16 
A1H9W H12 H8  H 0 1 N N N N N N 3.195  -11.856 13.376 1.535  -0.442 -1.760 H12 A1H9W 17 
A1H9W H15 H9  H 0 1 N N N N N N 2.720  -11.248 10.435 -0.254 -1.926 -0.936 H15 A1H9W 18 
A1H9W H14 H10 H 0 1 N N N N N N 3.468  -12.725 11.131 0.529  -2.007 0.661  H14 A1H9W 19 
A1H9W H1  H11 H 0 1 N N N N N N -0.678 -14.162 9.185  -1.591 2.506  -1.542 H1  A1H9W 20 
A1H9W H3  H12 H 0 1 N N N N N N -0.410 -14.593 10.908 -2.280 1.691  -0.117 H3  A1H9W 21 
A1H9W H2  H13 H 0 1 N N N N N N -1.176 -13.024 10.483 -0.729 2.554  0.015  H2  A1H9W 22 
A1H9W H6  H14 H 0 1 N N N N N N 0.801  -14.569 12.037 -1.459 -1.114 1.740  H6  A1H9W 23 
A1H9W H5  H15 H 0 1 N N N N N N 2.428  -14.034 12.579 -2.122 0.475  1.288  H5  A1H9W 24 
A1H9W H7  H16 H 0 1 N N N N N N 0.882  -14.092 14.297 -3.406 -1.319 0.372  H7  A1H9W 25 
# 
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 
A1H9W C1 N1  SING N N 1  
A1H9W N1 C2  SING N N 2  
A1H9W C2 C3  SING N N 3  
A1H9W C3 O1  SING N N 4  
A1H9W C2 C4  SING N N 5  
A1H9W C4 C5  SING N N 6  
A1H9W C5 O2  SING N N 7  
A1H9W O2 C6  SING N N 8  
A1H9W C6 C7  SING N N 9  
A1H9W C2 C7  SING N N 10 
A1H9W N1 H4  SING N N 11 
A1H9W C4 H9  SING N N 12 
A1H9W C4 H8  SING N N 13 
A1H9W C5 H11 SING N N 14 
A1H9W C5 H10 SING N N 15 
A1H9W C6 H13 SING N N 16 
A1H9W C6 H12 SING N N 17 
A1H9W C7 H15 SING N N 18 
A1H9W C7 H14 SING N N 19 
A1H9W C1 H1  SING N N 20 
A1H9W C1 H3  SING N N 21 
A1H9W C1 H2  SING N N 22 
A1H9W C3 H6  SING N N 23 
A1H9W C3 H5  SING N N 24 
A1H9W O1 H7  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 
A1H9W InChI            InChI                1.06  "InChI=1S/C7H15NO2/c1-8-7(6-9)2-4-10-5-3-7/h8-9H,2-6H2,1H3" 
A1H9W InChIKey         InChI                1.06  YLEIOMUTHKGVET-UHFFFAOYSA-N                                 
A1H9W SMILES_CANONICAL CACTVS               3.385 "CNC1(CO)CCOCC1"                                            
A1H9W SMILES           CACTVS               3.385 "CNC1(CO)CCOCC1"                                            
A1H9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC1(CCOCC1)CO"                                            
A1H9W SMILES           "OpenEye OEToolkits" 2.0.7 "CNC1(CCOCC1)CO"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H9W 
_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        "[4-(methylamino)oxan-4-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9W "Create component" 2024-04-29 PDBE 
A1H9W "Initial release"  2024-05-08 RCSB 
# 
