data_A1BFJ
# 
_chem_comp.id                                    A1BFJ 
_chem_comp.name                                  "(2R)-N-methylmorpholine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        144.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFJ 
_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        7HMH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BFJ N1  N1  N 0 1 N N N N N N -39.023 -19.279 -19.496 2.249  0.647  -0.358 N1  A1BFJ 1  
A1BFJ C4  C1  C 0 1 N N N N N N -37.651 -15.976 -20.123 -0.670 1.192  0.312  C4  A1BFJ 2  
A1BFJ C5  C2  C 0 1 N N N N N N -38.316 -14.535 -18.299 -2.864 0.172  0.351  C5  A1BFJ 3  
A1BFJ C6  C3  C 0 1 N N N N N N -39.399 -15.527 -17.944 -2.300 -1.041 -0.395 C6  A1BFJ 4  
A1BFJ C1  C4  C 0 1 N N N N N N -38.682 -20.670 -19.700 3.644  0.423  0.030  C1  A1BFJ 5  
A1BFJ C2  C5  C 0 1 N N N N N N -38.637 -18.301 -20.324 1.308  -0.264 -0.041 C2  A1BFJ 6  
A1BFJ C3  C6  C 0 1 N N R N N N -38.842 -16.877 -19.855 -0.129 -0.031 -0.433 C3  A1BFJ 7  
A1BFJ N2  N2  N 0 1 N N N N N N -37.974 -14.597 -19.724 -2.093 1.368  -0.016 N2  A1BFJ 8  
A1BFJ O1  O1  O 0 1 N N N N N N -38.165 -18.563 -21.438 1.616  -1.271 0.561  O1  A1BFJ 9  
A1BFJ O2  O2  O 0 1 N N N N N N -39.136 -16.845 -18.451 -0.910 -1.178 -0.089 O2  A1BFJ 10 
A1BFJ H4  H1  H 0 1 N N N N N N -39.574 -19.036 -18.697 2.002  1.452  -0.838 H4  A1BFJ 11 
A1BFJ H7  H2  H 0 1 N N N N N N -36.786 -16.331 -19.544 -0.560 1.042  1.386  H7  A1BFJ 12 
A1BFJ H6  H3  H 0 1 N N N N N N -37.409 -15.999 -21.196 -0.115 2.079  0.009  H6  A1BFJ 13 
A1BFJ H10 H4  H 0 1 N N N N N N -37.417 -14.760 -17.706 -3.909 0.314  0.076  H10 A1BFJ 14 
A1BFJ H9  H5  H 0 1 N N N N N N -38.669 -13.521 -18.060 -2.790 0.005  1.425  H9  A1BFJ 15 
A1BFJ H12 H6  H 0 1 N N N N N N -39.480 -15.582 -16.848 -2.832 -1.939 -0.083 H12 A1BFJ 16 
A1BFJ H11 H7  H 0 1 N N N N N N -40.352 -15.173 -18.365 -2.424 -0.898 -1.468 H11 A1BFJ 17 
A1BFJ H2  H8  H 0 1 N N N N N N -39.113 -21.276 -18.890 4.254  1.260  -0.310 H2  A1BFJ 18 
A1BFJ H3  H9  H 0 1 N N N N N N -39.086 -21.009 -20.665 3.712  0.341  1.114  H3  A1BFJ 19 
A1BFJ H1  H10 H 0 1 N N N N N N -37.588 -20.783 -19.700 4.005  -0.498 -0.428 H1  A1BFJ 20 
A1BFJ H5  H11 H 0 1 N N N N N N -39.701 -16.465 -20.404 -0.189 0.142  -1.508 H5  A1BFJ 21 
A1BFJ H13 H12 H 0 1 N N N N N N -37.182 -14.011 -19.897 -2.467 2.191  0.432  H13 A1BFJ 22 
# 
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 
A1BFJ C1 N1  SING N N 1  
A1BFJ N1 C2  SING N N 2  
A1BFJ C2 O1  DOUB N N 3  
A1BFJ C2 C3  SING N N 4  
A1BFJ C3 C4  SING N N 5  
A1BFJ C4 N2  SING N N 6  
A1BFJ N2 C5  SING N N 7  
A1BFJ C5 C6  SING N N 8  
A1BFJ C6 O2  SING N N 9  
A1BFJ C3 O2  SING N N 10 
A1BFJ N1 H4  SING N N 11 
A1BFJ C4 H7  SING N N 12 
A1BFJ C4 H6  SING N N 13 
A1BFJ C5 H10 SING N N 14 
A1BFJ C5 H9  SING N N 15 
A1BFJ C6 H12 SING N N 16 
A1BFJ C6 H11 SING N N 17 
A1BFJ C1 H2  SING N N 18 
A1BFJ C1 H3  SING N N 19 
A1BFJ C1 H1  SING N N 20 
A1BFJ C3 H5  SING N N 21 
A1BFJ N2 H13 SING N N 22 
# 
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 
A1BFJ SMILES           ACDLabs              14.52   "O=C(NC)C1CNCCO1"                                                              
A1BFJ InChI            InChI                1.06    "InChI=1S/C6H12N2O2/c1-7-6(9)5-4-8-2-3-10-5/h5,8H,2-4H2,1H3,(H,7,9)/t5-/m1/s1" 
A1BFJ InChIKey         InChI                1.06    JOFDGSQZWZFPJC-RXMQYKEDSA-N                                                    
A1BFJ SMILES_CANONICAL CACTVS               3.385   "CNC(=O)[C@H]1CNCCO1"                                                          
A1BFJ SMILES           CACTVS               3.385   "CNC(=O)[CH]1CNCCO1"                                                           
A1BFJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)[C@@H]1CNCCO1"                                                         
A1BFJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)C1CNCCO1"                                                              
# 
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 
A1BFJ "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-N-methylmorpholine-2-carboxamide"       
A1BFJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-~{N}-methylmorpholine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BFJ "Create component" 2024-11-04 RCSB 
A1BFJ "Initial release"  2024-11-27 RCSB 
# 
