data_8KB
# 
_chem_comp.id                                    8KB 
_chem_comp.name                                  "(6~{R})-1,4-oxazepan-6-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-09 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        117.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8KB 
_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        5N3G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
8KB C4  C1  C 0 1 N N N -22.380 10.183 -32.427 0.448  1.094  -0.544 C4  8KB 1  
8KB O   O1  O 0 1 N N N -20.168 10.106 -31.515 2.526  0.137  0.163  O   8KB 2  
8KB C   C2  C 0 1 N N R -21.465 10.684 -31.335 1.107  0.028  0.299  C   8KB 3  
8KB O1  O2  O 0 1 N N N -23.331 9.203  -32.010 -0.762 1.496  0.118  O1  8KB 4  
8KB C3  C3  C 0 1 N N N -22.825 7.978  -31.494 -1.859 0.701  -0.043 C3  8KB 5  
8KB C2  C4  C 0 1 N N N -22.719 7.984  -29.990 -1.612 -0.720 0.507  C2  8KB 6  
8KB N   N1  N 0 1 N N N -21.713 8.909  -29.486 -0.777 -1.450 -0.424 N   8KB 7  
8KB C1  C5  C 0 1 N N N -21.848 10.312 -29.876 0.671  -1.381 -0.122 C1  8KB 8  
8KB H9  H1  H 0 1 N N N -21.757 9.740  -33.219 1.116  1.950  -0.644 H9  8KB 9  
8KB H10 H2  H 0 1 N N N -22.932 11.044 -32.833 0.213  0.691  -1.529 H10 8KB 10 
8KB H1  H3  H 0 1 N N N -19.585 10.416 -30.832 2.884  0.990  0.443  H1  8KB 11 
8KB H   H4  H 0 1 N N N -21.398 11.780 -31.404 0.839  0.184  1.344  H   8KB 12 
8KB H7  H5  H 0 1 N N N -23.499 7.163  -31.797 -2.702 1.146  0.485  H7  8KB 13 
8KB H8  H6  H 0 1 N N N -21.825 7.803  -31.917 -2.099 0.636  -1.104 H8  8KB 14 
8KB H5  H7  H 0 1 N N N -23.696 8.269  -29.572 -1.110 -0.655 1.473  H5  8KB 15 
8KB H6  H8  H 0 1 N N N -22.459 6.969  -29.654 -2.565 -1.237 0.624  H6  8KB 16 
8KB H11 H9  H 0 1 N N N -21.740 8.869  -28.487 -1.083 -2.407 -0.511 H11 8KB 17 
8KB H2  H11 H 0 1 N N N -21.209 10.905 -29.205 1.232  -1.674 -1.010 H2  8KB 18 
8KB H3  H12 H 0 1 N N N -22.900 10.597 -29.727 0.898  -2.078 0.684  H3  8KB 19 
# 
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 
8KB C4 O1  SING N N 1  
8KB C4 C   SING N N 2  
8KB O1 C3  SING N N 3  
8KB O  C   SING N N 4  
8KB C3 C2  SING N N 5  
8KB C  C1  SING N N 6  
8KB C2 N   SING N N 7  
8KB C1 N   SING N N 8  
8KB C4 H9  SING N N 9  
8KB C4 H10 SING N N 10 
8KB O  H1  SING N N 11 
8KB C  H   SING N N 12 
8KB C3 H7  SING N N 13 
8KB C3 H8  SING N N 14 
8KB C2 H5  SING N N 15 
8KB C2 H6  SING N N 16 
8KB N  H11 SING N N 17 
8KB C1 H2  SING N N 18 
8KB C1 H3  SING N N 19 
# 
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 
8KB InChI            InChI                1.03  InChI=1S/C5H11NO2/c7-5-3-6-1-2-8-4-5/h5-7H,1-4H2/t5-/m1/s1 
8KB InChIKey         InChI                1.03  AJQUDIYIICBQDR-RXMQYKEDSA-N                                
8KB SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CNCCOC1"                                          
8KB SMILES           CACTVS               3.385 "O[CH]1CNCCOC1"                                            
8KB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1COC[C@@H](CN1)O"                                        
8KB SMILES           "OpenEye OEToolkits" 2.0.6 "C1COCC(CN1)O"                                             
# 
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 
8KB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{R})-1,4-oxazepan-6-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8KB "Create component" 2017-02-09 EBI  
8KB "Initial release"  2018-02-28 RCSB 
#