data_G9O
#

_chem_comp.id                                   G9O
_chem_comp.name                                 N-oxidanyltetradecanamide
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H29 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-06
_chem_comp.pdbx_modified_date                   2021-04-23
_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                       243.386
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G9O
_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       7CNL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
G9O  C1   C1   C  0  1  N  N  N  27.875   -4.041   3.294   9.866   0.234  -0.000  C1   G9O   1  
G9O  C2   C2   C  0  1  N  N  N  26.949   -4.499   4.419   8.587  -0.606   0.000  C2   G9O   2  
G9O  C3   C3   C  0  1  N  N  N  25.522   -4.018   4.143   7.369   0.320  -0.000  C3   G9O   3  
G9O  C4   C4   C  0  1  N  N  N  24.900   -4.791   2.976   6.089  -0.520   0.000  C4   G9O   4  
G9O  C5   C5   C  0  1  N  N  N  24.783   -3.883   1.754   4.872   0.406  -0.000  C5   G9O   5  
G9O  C6   C6   C  0  1  N  N  N  24.423   -4.766   0.567   3.592  -0.434   0.000  C6   G9O   6  
G9O  C7   C7   C  0  1  N  N  N  23.729   -3.923  -0.507   2.375   0.492  -0.000  C7   G9O   7  
G9O  C8   C8   C  0  1  N  N  N  23.361   -4.717  -1.767   1.095  -0.348   0.000  C8   G9O   8  
G9O  C9   C9   C  0  1  N  N  N  23.176   -6.222  -1.545  -0.123   0.578  -0.000  C9   G9O   9  
G9O  C10  C10  C  0  1  N  N  N  24.283   -6.998  -2.253  -1.401  -0.261   0.000  C10  G9O  10  
G9O  C11  C11  C  0  1  N  N  N  24.028   -7.011  -3.765  -2.619   0.664  -0.000  C11  G9O  11  
G9O  C12  C12  C  0  1  N  N  N  24.504   -8.339  -4.366  -3.898  -0.175   0.000  C12  G9O  12  
G9O  C13  C13  C  0  1  N  N  N  23.320   -9.293  -4.582  -5.116   0.751  -0.000  C13  G9O  13  
G9O  C14  C14  C  0  1  N  N  N  23.652  -10.664  -4.037  -6.376  -0.076   0.000  C14  G9O  14  
G9O  O15  O1   O  0  1  N  N  N  23.676  -10.849  -2.839  -6.307  -1.287   0.001  O15  G9O  15  
G9O  N16  N1   N  0  1  N  N  N  23.920  -11.699  -4.857  -7.580   0.530  -0.000  N16  G9O  16  
G9O  O17  O2   O  0  1  N  N  N  23.900  -11.531  -6.255  -8.764  -0.248   0.000  O17  G9O  17  
G9O  H1   H1   H  0  1  N  N  N  28.899   -4.389   3.497   9.887   0.863   0.890  H1   G9O  18  
G9O  H2   H2   H  0  1  N  N  N  27.527   -4.462   2.339  10.733  -0.426   0.000  H2   G9O  19  
G9O  H3   H3   H  0  1  N  N  N  27.866   -2.943   3.236   9.887   0.862  -0.890  H3   G9O  20  
G9O  H4   H4   H  0  1  N  N  N  26.960   -5.597   4.477   8.565  -1.236  -0.889  H4   G9O  21  
G9O  H5   H5   H  0  1  N  N  N  27.298   -4.078   5.374   8.565  -1.235   0.891  H5   G9O  22  
G9O  H6   H6   H  0  1  N  N  N  25.545   -2.947   3.894   7.390   0.949   0.890  H6   G9O  23  
G9O  H7   H7   H  0  1  N  N  N  24.910   -4.172   5.044   7.390   0.948  -0.891  H7   G9O  24  
G9O  H8   H8   H  0  1  N  N  N  23.899   -5.144   3.265   6.068  -1.149  -0.889  H8   G9O  25  
G9O  H9   H9   H  0  1  N  N  N  25.536   -5.654   2.730   6.068  -1.148   0.891  H9   G9O  26  
G9O  H10  H10  H  0  1  N  N  N  25.741   -3.376   1.569   4.893   1.035   0.890  H10  G9O  27  
G9O  H11  H11  H  0  1  N  N  N  23.996   -3.132   1.917   4.893   1.034  -0.891  H11  G9O  28  
G9O  H12  H12  H  0  1  N  N  N  23.746   -5.567   0.898   3.571  -1.063  -0.889  H12  G9O  29  
G9O  H13  H13  H  0  1  N  N  N  25.339   -5.210   0.149   3.571  -1.062   0.891  H13  G9O  30  
G9O  H14  H14  H  0  1  N  N  N  24.404   -3.104  -0.797   2.396   1.122   0.889  H14  G9O  31  
G9O  H15  H15  H  0  1  N  N  N  22.807   -3.504  -0.078   2.396   1.121  -0.891  H15  G9O  32  
G9O  H16  H16  H  0  1  N  N  N  24.163   -4.576  -2.507   1.074  -0.977  -0.890  H16  G9O  33  
G9O  H17  H17  H  0  1  N  N  N  22.419   -4.311  -2.165   1.074  -0.976   0.891  H17  G9O  34  
G9O  H18  H18  H  0  1  N  N  N  22.200   -6.532  -1.948  -0.101   1.208   0.889  H18  G9O  35  
G9O  H19  H19  H  0  1  N  N  N  23.213   -6.438  -0.467  -0.101   1.207  -0.891  H19  G9O  36  
G9O  H20  H20  H  0  1  N  N  N  24.301   -8.032  -1.877  -1.423  -0.891  -0.890  H20  G9O  37  
G9O  H21  H21  H  0  1  N  N  N  25.252   -6.518  -2.051  -1.423  -0.890   0.890  H21  G9O  38  
G9O  H22  H22  H  0  1  N  N  N  24.577   -6.181  -4.234  -2.598   1.294   0.889  H22  G9O  39  
G9O  H23  H23  H  0  1  N  N  N  22.951   -6.891  -3.954  -2.598   1.293  -0.891  H23  G9O  40  
G9O  H24  H24  H  0  1  N  N  N  25.225   -8.808  -3.680  -3.920  -0.805  -0.890  H24  G9O  41  
G9O  H25  H25  H  0  1  N  N  N  24.991   -8.144  -5.333  -3.920  -0.804   0.890  H25  G9O  42  
G9O  H26  H26  H  0  1  N  N  N  22.435   -8.899  -4.061  -5.095   1.380   0.889  H26  G9O  43  
G9O  H27  H27  H  0  1  N  N  N  23.107   -9.371  -5.658  -5.095   1.379  -0.891  H27  G9O  44  
G9O  H28  H28  H  0  1  N  N  N  24.135  -12.595  -4.469  -7.636   1.498  -0.001  H28  G9O  45  
G9O  H29  H29  H  0  1  N  N  N  24.110  -12.356  -6.677  -9.578   0.275  -0.000  H29  G9O  46  
#   #
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
G9O  O17  N16  SING  N  N   1  
G9O  N16  C14  SING  N  N   2  
G9O  C13  C12  SING  N  N   3  
G9O  C13  C14  SING  N  N   4  
G9O  C12  C11  SING  N  N   5  
G9O  C14  O15  DOUB  N  N   6  
G9O  C11  C10  SING  N  N   7  
G9O  C10  C9   SING  N  N   8  
G9O  C8   C9   SING  N  N   9  
G9O  C8   C7   SING  N  N  10  
G9O  C7   C6   SING  N  N  11  
G9O  C6   C5   SING  N  N  12  
G9O  C5   C4   SING  N  N  13  
G9O  C4   C3   SING  N  N  14  
G9O  C1   C2   SING  N  N  15  
G9O  C3   C2   SING  N  N  16  
G9O  C1   H1   SING  N  N  17  
G9O  C1   H2   SING  N  N  18  
G9O  C1   H3   SING  N  N  19  
G9O  C2   H4   SING  N  N  20  
G9O  C2   H5   SING  N  N  21  
G9O  C3   H6   SING  N  N  22  
G9O  C3   H7   SING  N  N  23  
G9O  C4   H8   SING  N  N  24  
G9O  C4   H9   SING  N  N  25  
G9O  C5   H10  SING  N  N  26  
G9O  C5   H11  SING  N  N  27  
G9O  C6   H12  SING  N  N  28  
G9O  C6   H13  SING  N  N  29  
G9O  C7   H14  SING  N  N  30  
G9O  C7   H15  SING  N  N  31  
G9O  C8   H16  SING  N  N  32  
G9O  C8   H17  SING  N  N  33  
G9O  C9   H18  SING  N  N  34  
G9O  C9   H19  SING  N  N  35  
G9O  C10  H20  SING  N  N  36  
G9O  C10  H21  SING  N  N  37  
G9O  C11  H22  SING  N  N  38  
G9O  C11  H23  SING  N  N  39  
G9O  C12  H24  SING  N  N  40  
G9O  C12  H25  SING  N  N  41  
G9O  C13  H26  SING  N  N  42  
G9O  C13  H27  SING  N  N  43  
G9O  N16  H28  SING  N  N  44  
G9O  O17  H29  SING  N  N  45  
#   #
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
G9O  InChI             InChI                 1.03   "InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15-17/h17H,2-13H2,1H3,(H,15,16)"  
G9O  InChIKey          InChI                 1.03   XHKBEIYZVFBVAM-UHFFFAOYSA-N  
G9O  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCCCCCCC(=O)NO"  
G9O  SMILES            CACTVS                3.385  "CCCCCCCCCCCCCC(=O)NO"  
G9O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCC(=O)NO"  
G9O  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCC(=O)NO"  
#
_pdbx_chem_comp_identifier.comp_id          G9O
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-oxidanyltetradecanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G9O  "Create component"  2020-08-06  PDBJ  
G9O  "Initial release"   2021-04-28  RCSB  
##
