data_7F4
# 
_chem_comp.id                                    7F4 
_chem_comp.name                                  "(3~{R})-3-azanylazepan-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-18 
_chem_comp.pdbx_modified_date                    2017-04-14 
_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                        128.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7F4 
_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        5M49 
_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 
7F4 O   O1  O 0 1 N N N 18.482 0.782 21.814 -1.754 -1.289 -0.576 O   7F4 1  
7F4 C   C1  C 0 1 N N N 18.413 1.186 22.996 -0.761 -0.811 -0.070 C   7F4 2  
7F4 NZ  N1  N 0 1 N N N 19.175 0.746 23.977 0.342  -1.551 0.058  NAG 7F4 3  
7F4 CE  C2  C 0 1 N N N 19.045 1.175 25.387 1.552  -0.985 0.676  CAE 7F4 4  
7F4 CD  C3  C 0 1 N N N 19.639 2.570 25.506 2.172  0.022  -0.294 CAC 7F4 5  
7F4 CG  C4  C 0 1 N N N 18.447 3.548 25.317 1.551  1.395  -0.120 CAD 7F4 6  
7F4 CB  C5  C 0 1 N N N 17.235 2.833 24.619 0.090  1.463  -0.529 CB  7F4 7  
7F4 CA  C6  C 0 1 N N R 17.280 2.103 23.306 -0.774 0.626  0.408  CA  7F4 8  
7F4 N   N2  N 0 1 N N N 16.961 2.887 22.044 -2.151 1.138  0.393  N   7F4 9  
7F4 H1  H1  H 0 1 N N N 19.887 0.080 23.754 0.346  -2.468 -0.257 H1  7F4 10 
7F4 H2  H2  H 0 1 N N N 17.984 1.194 25.676 1.286  -0.481 1.606  H2  7F4 11 
7F4 H3  H3  H 0 1 N N N 19.590 0.479 26.041 2.265  -1.783 0.881  H3  7F4 12 
7F4 H4  H4  H 0 1 N N N 20.397 2.733 24.725 3.244  0.087  -0.106 H4  7F4 13 
7F4 H5  H5  H 0 1 N N N 20.097 2.709 26.496 2.008  -0.318 -1.317 H5  7F4 14 
7F4 H6  H6  H 0 1 N N N 18.772 4.395 24.694 1.633  1.684  0.928  H6  7F4 15 
7F4 H7  H7  H 0 1 N N N 18.127 3.919 26.302 2.112  2.110  -0.722 H7  7F4 16 
7F4 H8  H8  H 0 1 N N N 16.474 3.616 24.488 -0.244 2.500  -0.495 H8  7F4 17 
7F4 H9  H9  H 0 1 N N N 16.877 2.092 25.349 -0.016 1.085  -1.545 H9  7F4 18 
7F4 H10 H10 H 0 1 N N N 16.425 1.416 23.383 -0.371 0.679  1.419  H10 7F4 19 
7F4 H11 H11 H 0 1 N N N 16.202 3.513 22.223 -2.746 0.592  0.997  H11 7F4 20 
7F4 H12 H12 H 0 1 N N N 17.766 3.411 21.765 -2.176 2.115  0.646  H12 7F4 21 
# 
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 
7F4 O  C   DOUB N N 1  
7F4 N  CA  SING N N 2  
7F4 C  CA  SING N N 3  
7F4 C  NZ  SING N N 4  
7F4 CA CB  SING N N 5  
7F4 NZ CE  SING N N 6  
7F4 CB CG  SING N N 7  
7F4 CG CD  SING N N 8  
7F4 CE CD  SING N N 9  
7F4 NZ H1  SING N N 10 
7F4 CE H2  SING N N 11 
7F4 CE H3  SING N N 12 
7F4 CD H4  SING N N 13 
7F4 CD H5  SING N N 14 
7F4 CG H6  SING N N 15 
7F4 CG H7  SING N N 16 
7F4 CB H8  SING N N 17 
7F4 CB H9  SING N N 18 
7F4 CA H10 SING N N 19 
7F4 N  H11 SING N N 20 
7F4 N  H12 SING N N 21 
# 
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 
7F4 InChI            InChI                1.03  "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1" 
7F4 InChIKey         InChI                1.03  BOWUOGIPSRVRSJ-RXMQYKEDSA-N                                            
7F4 SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1CCCCNC1=O"                                                    
7F4 SMILES           CACTVS               3.385 "N[CH]1CCCCNC1=O"                                                      
7F4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCNC(=O)[C@@H](C1)N"                                                
7F4 SMILES           "OpenEye OEToolkits" 2.0.6 "C1CCNC(=O)C(C1)N"                                                     
# 
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 
7F4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-azanylazepan-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7F4 "Create component"   2016-10-18 RCSB 
7F4 "Other modification" 2016-11-07 EBI  
7F4 "Initial release"    2017-04-19 RCSB 
#