data_MOR
# 
_chem_comp.id                                    MOR 
_chem_comp.name                                  N-CARBONYLMORPHOLINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        115.130 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     MOR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EPN 
_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 
MOR O1  O1  O 0 1 N N N 0.971  23.037 20.296 -0.297 -0.095 2.109  O1  MOR 1  
MOR C2  C2  C 0 1 N N N 2.080  23.127 19.303 0.954  0.406  1.643  C2  MOR 2  
MOR C3  C3  C 0 1 N N N 2.949  24.256 19.719 1.367  -0.343 0.372  C3  MOR 3  
MOR N4  N4  N 0 1 N N N 2.143  25.457 19.859 0.280  -0.212 -0.612 N4  MOR 4  
MOR C5  C5  C 0 1 N N N 0.835  25.422 20.392 -1.094 -0.459 -0.142 C5  MOR 5  
MOR C6  C6  C 0 1 N N N 0.056  24.152 20.155 -1.298 0.294  1.170  C6  MOR 6  
MOR C   C   C 0 1 N N N 2.579  26.706 19.507 0.531  0.127  -1.891 C   MOR 7  
MOR O   O   O 0 1 N N N 1.795  27.670 19.712 -0.381 0.229  -2.683 O   MOR 8  
MOR H21 1H2 H 0 1 N N N 2.636  22.168 19.181 1.712  0.261  2.413  H21 MOR 9  
MOR H22 2H2 H 0 1 N N N 1.719  23.217 18.251 0.860  1.469  1.423  H22 MOR 10 
MOR H31 1H3 H 0 1 N N N 3.527  24.025 20.643 1.529  -1.396 0.602  H31 MOR 11 
MOR H32 2H3 H 0 1 N N N 3.810  24.403 19.026 2.282  0.090  -0.030 H32 MOR 12 
MOR H51 1H5 H 0 1 N N N 0.865  25.648 21.483 -1.808 -0.104 -0.885 H51 MOR 13 
MOR H52 2H5 H 0 1 N N N 0.252  26.297 20.021 -1.233 -1.528 0.021  H52 MOR 14 
MOR H61 1H6 H 0 1 N N N -0.480 24.150 19.177 -2.284 0.063  1.573  H61 MOR 15 
MOR H62 2H6 H 0 1 N N N -0.838 24.063 20.815 -1.224 1.366  0.985  H62 MOR 16 
MOR H   H   H 0 1 N N N 3.560  26.935 19.058 1.547  0.304  -2.213 H   MOR 17 
# 
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 
MOR O1 C2  SING N N 1  
MOR O1 C6  SING N N 2  
MOR C2 C3  SING N N 3  
MOR C2 H21 SING N N 4  
MOR C2 H22 SING N N 5  
MOR C3 N4  SING N N 6  
MOR C3 H31 SING N N 7  
MOR C3 H32 SING N N 8  
MOR N4 C5  SING N N 9  
MOR N4 C   SING N N 10 
MOR C5 C6  SING N N 11 
MOR C5 H51 SING N N 12 
MOR C5 H52 SING N N 13 
MOR C6 H61 SING N N 14 
MOR C6 H62 SING N N 15 
MOR C  O   DOUB N N 16 
MOR C  H   SING N N 17 
# 
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 
MOR SMILES           ACDLabs              10.04 O=CN1CCOCC1                                  
MOR InChI            InChI                1.02b InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2 
MOR InChIKey         InChI                1.02b LCEDQNDDFOCWGG-UHFFFAOYAJ                    
MOR SMILES_CANONICAL CACTVS               3.341 O=CN1CCOCC1                                  
MOR SMILES           CACTVS               3.341 O=CN1CCOCC1                                  
MOR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1COCCN1C=O                                  
MOR SMILES           "OpenEye OEToolkits" 1.5.0 C1COCCN1C=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 
MOR "SYSTEMATIC NAME" ACDLabs              10.04 morpholine-4-carbaldehyde 
MOR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 morpholine-4-carbaldehyde 
# 
