data_8F4
# 
_chem_comp.id                                    8F4 
_chem_comp.name                                  "(3~{S})-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                     2016-10-19 
_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                     8F4 
_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 
8F4 O   O1  O 0 1 N N N 18.174 0.606 22.320 -1.776 1.243  -0.572 O   8F4 1  
8F4 C   C1  C 0 1 N N N 18.708 1.523 22.921 -0.771 0.788  -0.068 C   8F4 2  
8F4 NZ  N1  N 0 1 N N N 19.691 1.340 23.798 0.319  1.548  0.043  NAG 8F4 3  
8F4 CE  C2  C 0 1 N N N 19.419 1.044 25.191 1.544  1.010  0.658  CAE 8F4 4  
8F4 CD  C3  C 0 1 N N N 18.948 2.275 25.955 2.174  0.003  -0.305 CAC 8F4 5  
8F4 CG  C4  C 0 1 N N N 17.875 3.025 25.175 1.577  -1.379 -0.110 CAD 8F4 6  
8F4 CB  C5  C 0 1 N N N 18.475 3.744 23.973 0.115  -1.477 -0.506 CB  8F4 7  
8F4 CA  C6  C 0 1 N N S 18.268 2.939 22.695 -0.760 -0.639 0.438  CA  8F4 8  
8F4 N   N2  N 0 1 N N N 16.843 3.010 22.274 -2.129 -1.170 0.448  N   8F4 9  
8F4 H1  H1  H 0 1 N N N 20.640 1.408 23.489 0.305  2.461  -0.284 H1  8F4 10 
8F4 H2  H2  H 0 1 N N N 18.637 0.272 25.244 2.245  1.823  0.848  H2  8F4 11 
8F4 H3  H3  H 0 1 N N N 20.339 0.666 25.660 1.294  0.513  1.596  H3  8F4 12 
8F4 H4  H4  H 0 1 N N N 19.805 2.944 26.122 1.997  0.328  -1.330 H4  8F4 13 
8F4 H5  H5  H 0 1 N N N 18.534 1.960 26.924 3.248  -0.042 -0.124 H5  8F4 14 
8F4 H6  H6  H 0 1 N N N 17.400 3.765 25.837 2.148  -2.092 -0.706 H6  8F4 15 
8F4 H7  H7  H 0 1 N N N 17.118 2.308 24.824 1.670  -1.652 0.941  H7  8F4 16 
8F4 H8  H8  H 0 1 N N N 19.553 3.884 24.139 -0.005 -1.113 -1.526 H8  8F4 17 
8F4 H9  H9  H 0 1 N N N 17.991 4.725 23.862 -0.201 -2.519 -0.456 H9  8F4 18 
8F4 H10 H10 H 0 1 N N N 18.893 3.379 21.904 -0.345 -0.667 1.446  H10 8F4 19 
8F4 H11 H11 H 0 1 N N N 16.584 3.965 22.133 -2.726 -0.620 1.048  H11 8F4 20 
8F4 H12 H12 H 0 1 N N N 16.722 2.502 21.421 -2.504 -1.220 -0.487 H12 8F4 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 
8F4 N  CA  SING N N 1  
8F4 O  C   DOUB N N 2  
8F4 CA C   SING N N 3  
8F4 CA CB  SING N N 4  
8F4 C  NZ  SING N N 5  
8F4 NZ CE  SING N N 6  
8F4 CB CG  SING N N 7  
8F4 CG CD  SING N N 8  
8F4 CE CD  SING N N 9  
8F4 NZ H1  SING N N 10 
8F4 CE H2  SING N N 11 
8F4 CE H3  SING N N 12 
8F4 CD H4  SING N N 13 
8F4 CD H5  SING N N 14 
8F4 CG H6  SING N N 15 
8F4 CG H7  SING N N 16 
8F4 CB H8  SING N N 17 
8F4 CB H9  SING N N 18 
8F4 CA H10 SING N N 19 
8F4 N  H11 SING N N 20 
8F4 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 
8F4 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-/m0/s1" 
8F4 InChIKey         InChI                1.03  BOWUOGIPSRVRSJ-YFKPBYRVSA-N                                            
8F4 SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CCCCNC1=O"                                                     
8F4 SMILES           CACTVS               3.385 "N[CH]1CCCCNC1=O"                                                      
8F4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCNC(=O)[C@H](C1)N"                                                 
8F4 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 
8F4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-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 
8F4 "Create component"   2016-10-19 RCSB 
8F4 "Other modification" 2016-11-07 EBI  
8F4 "Initial release"    2017-04-19 RCSB 
#