data_7C3
# 
_chem_comp.id                                    7C3 
_chem_comp.name                                  "6-azanyl-2-oxidanylidene-hexanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-03 
_chem_comp.pdbx_modified_date                    2017-04-07 
_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                        145.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7C3 
_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        5GZ6 
_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 
7C3 O   O1  O 0 1 N N N 16.820 99.433  17.922 -3.794 -0.452 -0.011 O   7C3 1  
7C3 C   C1  C 0 1 N N N 16.866 98.924  16.757 -2.682 0.306  -0.001 C   7C3 2  
7C3 OXT O2  O 0 1 N N N 16.539 99.579  15.728 -2.772 1.515  0.009  OXT 7C3 3  
7C3 CA  C2  C 0 1 N N N 17.259 97.467  16.586 -1.339 -0.341 -0.002 CA  7C3 4  
7C3 OA  O3  O 0 1 N N N 17.644 96.799  17.553 -1.249 -1.546 -0.012 OA  7C3 5  
7C3 CB  C3  C 0 1 N N N 17.332 96.934  15.111 -0.094 0.507  0.009  CB  7C3 6  
7C3 CG  C4  C 0 1 N N N 18.749 97.100  14.734 1.140  -0.398 0.006  CG  7C3 7  
7C3 CD  C5  C 0 1 N N N 18.968 96.379  13.477 2.404  0.464  0.017  CD  7C3 8  
7C3 CE  C6  C 0 1 N N N 20.385 96.660  13.183 3.638  -0.441 0.014  CE  7C3 9  
7C3 NZ  N1  N 0 1 N N N 21.272 95.917  14.115 4.852  0.386  0.024  NZ  7C3 10 
7C3 H1  H1  H 0 1 N N N 16.515 100.331 17.864 -4.642 0.013  -0.010 H1  7C3 11 
7C3 H2  H2  H 0 1 N N N 16.681 97.525  14.450 -0.080 1.144  -0.875 H2  7C3 12 
7C3 H3  H3  H 0 1 N N N 17.038 95.875  15.064 -0.086 1.129  0.905  H3  7C3 13 
7C3 H4  H4  H 0 1 N N N 19.396 96.685  15.521 1.126  -1.034 0.890  H4  7C3 14 
7C3 H5  H5  H 0 1 N N N 18.977 98.167  14.597 1.132  -1.019 -0.889 H5  7C3 15 
7C3 H6  H6  H 0 1 N N N 18.314 96.763  12.680 2.418  1.101  -0.868 H6  7C3 16 
7C3 H7  H7  H 0 1 N N N 18.796 95.300  13.604 2.412  1.086  0.912  H7  7C3 17 
7C3 H8  H8  H 0 1 N N N 20.607 96.353  12.151 3.624  -1.077 0.898  H8  7C3 18 
7C3 H9  H9  H 0 1 N N N 20.569 97.739  13.292 3.630  -1.063 -0.882 H9  7C3 19 
7C3 H10 H10 H 0 1 N N N 22.227 96.120  13.900 5.681  -0.189 0.022  H10 7C3 20 
7C3 H11 H11 H 0 1 N N N 21.076 96.195  15.055 4.857  1.031  -0.752 H11 7C3 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 
7C3 CE  CD  SING N N 1  
7C3 CE  NZ  SING N N 2  
7C3 CD  CG  SING N N 3  
7C3 CG  CB  SING N N 4  
7C3 CB  CA  SING N N 5  
7C3 OXT C   DOUB N N 6  
7C3 CA  C   SING N N 7  
7C3 CA  OA  DOUB N N 8  
7C3 C   O   SING N N 9  
7C3 O   H1  SING N N 10 
7C3 CB  H2  SING N N 11 
7C3 CB  H3  SING N N 12 
7C3 CG  H4  SING N N 13 
7C3 CG  H5  SING N N 14 
7C3 CD  H6  SING N N 15 
7C3 CD  H7  SING N N 16 
7C3 CE  H8  SING N N 17 
7C3 CE  H9  SING N N 18 
7C3 NZ  H10 SING N N 19 
7C3 NZ  H11 SING N N 20 
# 
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 
7C3 InChI            InChI                1.03  "InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)" 
7C3 InChIKey         InChI                1.03  GWENQMVPLJAMAE-UHFFFAOYSA-N                                 
7C3 SMILES_CANONICAL CACTVS               3.385 "NCCCCC(=O)C(O)=O"                                          
7C3 SMILES           CACTVS               3.385 "NCCCCC(=O)C(O)=O"                                          
7C3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CCN)CC(=O)C(=O)O"                                        
7C3 SMILES           "OpenEye OEToolkits" 2.0.6 "C(CCN)CC(=O)C(=O)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 
7C3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-azanyl-2-oxidanylidene-hexanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7C3 "Create component" 2016-10-03 RCSB 
7C3 "Initial release"  2017-04-12 RCSB 
# 
