data_KQY
#

_chem_comp.id                                   KQY
_chem_comp.name                                 6-aminohexanamide
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H14 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-08
_chem_comp.pdbx_modified_date                   2019-03-15
_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                       130.188
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KQY
_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       6NIC
_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
KQY  O8   O1   O  0  1  N  N  N  66.916  73.299  112.226  -2.740  -1.290   0.015  O8   KQY   1  
KQY  C7   C1   C  0  1  N  N  N  66.991  73.056  113.497  -2.793  -0.079  -0.004  C7   KQY   2  
KQY  N9   N1   N  0  1  N  N  N  66.557  74.052  114.454  -3.988   0.544  -0.012  N9   KQY   3  
KQY  C6   C2   C  0  1  N  N  N  67.471  71.756  114.197  -1.521   0.730  -0.012  C6   KQY   4  
KQY  C5   C3   C  0  1  N  N  N  68.759  71.068  113.694  -0.317  -0.212   0.007  C5   KQY   5  
KQY  C4   C4   C  0  1  N  N  N  68.836  69.673  114.298   0.974   0.609  -0.001  C4   KQY   6  
KQY  C3   C5   C  0  1  N  N  N  69.903  68.755  113.724   2.179  -0.334   0.018  C3   KQY   7  
KQY  C2   C6   C  0  1  N  N  N  69.737  67.261  114.104   3.470   0.488   0.010  C2   KQY   8  
KQY  N1   N2   N  0  1  N  N  N  70.752  66.301  113.537   4.627  -0.418   0.029  N1   KQY   9  
KQY  H1   H1   H  0  1  N  N  N  66.199  74.929  114.135  -4.806   0.023  -0.003  H1   KQY  10  
KQY  H2   H2   H  0  1  N  N  N  66.616  73.863  115.434  -4.030   1.513  -0.027  H2   KQY  11  
KQY  H3   H3   H  0  1  N  N  N  67.629  72.000  115.258  -1.487   1.345  -0.911  H3   KQY  12  
KQY  H4   H4   H  0  1  N  N  N  66.657  71.022  114.107  -1.494   1.373   0.869  H4   KQY  13  
KQY  H5   H5   H  0  1  N  N  N  68.735  70.995  112.597  -0.350  -0.827   0.907  H5   KQY  14  
KQY  H6   H6   H  0  1  N  N  N  69.637  71.654  114.004  -0.344  -0.855  -0.873  H6   KQY  15  
KQY  H7   H7   H  0  1  N  N  N  69.031  69.783  115.375   1.008   1.224  -0.900  H7   KQY  16  
KQY  H8   H8   H  0  1  N  N  N  67.860  69.188  114.150   1.002   1.252   0.879  H8   KQY  17  
KQY  H9   H9   H  0  1  N  N  N  70.883  69.096  114.090   2.145  -0.948   0.918  H9   KQY  18  
KQY  H10  H10  H  0  1  N  N  N  69.873  68.836  112.627   2.152  -0.976  -0.862  H10  KQY  19  
KQY  H11  H11  H  0  1  N  N  N  68.744  66.938  113.759   3.504   1.102  -0.889  H11  KQY  20  
KQY  H12  H12  H  0  1  N  N  N  69.786  67.189  115.201   3.497   1.130   0.891  H12  KQY  21  
KQY  H13  H13  H  0  1  N  N  N  70.545  65.374  113.848   4.590  -1.067  -0.743  H13  KQY  22  
KQY  H14  H14  H  0  1  N  N  N  70.719  66.332  112.538   5.492   0.101   0.024  H14  KQY  23  
#   #
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
KQY  O8  C7   DOUB  N  N   1  
KQY  C7  C6   SING  N  N   2  
KQY  C7  N9   SING  N  N   3  
KQY  N1  C2   SING  N  N   4  
KQY  C5  C6   SING  N  N   5  
KQY  C5  C4   SING  N  N   6  
KQY  C3  C2   SING  N  N   7  
KQY  C3  C4   SING  N  N   8  
KQY  N9  H1   SING  N  N   9  
KQY  N9  H2   SING  N  N  10  
KQY  C6  H3   SING  N  N  11  
KQY  C6  H4   SING  N  N  12  
KQY  C5  H5   SING  N  N  13  
KQY  C5  H6   SING  N  N  14  
KQY  C4  H7   SING  N  N  15  
KQY  C4  H8   SING  N  N  16  
KQY  C3  H9   SING  N  N  17  
KQY  C3  H10  SING  N  N  18  
KQY  C2  H11  SING  N  N  19  
KQY  C2  H12  SING  N  N  20  
KQY  N1  H13  SING  N  N  21  
KQY  N1  H14  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
KQY  SMILES            ACDLabs               12.01  "O=C(CCCCCN)N"  
KQY  InChI             InChI                 1.03   "InChI=1S/C6H14N2O/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H2,8,9)"  
KQY  InChIKey          InChI                 1.03   ZLHYDRXTDZFRDZ-UHFFFAOYSA-N  
KQY  SMILES_CANONICAL  CACTVS                3.385  "NCCCCCC(N)=O"  
KQY  SMILES            CACTVS                3.385  "NCCCCCC(N)=O"  
KQY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C(CCC(=O)N)CCN"  
KQY  SMILES            "OpenEye OEToolkits"  2.0.6  "C(CCC(=O)N)CCN"  
#   #
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
KQY  "SYSTEMATIC NAME"  ACDLabs               12.01  6-aminohexanamide   
KQY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  6-azanylhexanamide  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KQY  "Create component"  2019-01-08  RCSB  
KQY  "Initial release"   2019-03-20  RCSB  
##
