data_0NI
#

_chem_comp.id                                   0NI
_chem_comp.name                                 "Aurachin D"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H33 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-quinolin-4-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-09
_chem_comp.pdbx_modified_date                   2021-11-12
_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                       363.536
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0NI
_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       7OSE
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
0NI  N    N1   N  0  1  N  N  N  89.405  115.853   98.219   4.357  -0.055   1.350  N    0NI   1  
0NI  C    C1   C  0  1  N  N  N  89.750  116.465  100.516   3.420   2.034   2.260  C    0NI   2  
0NI  O    O1   O  0  1  N  N  N  85.524  117.029   98.129   1.157  -0.576  -1.008  O    0NI   3  
0NI  C1   C2   C  0  1  N  N  N  88.817  116.390   99.351   3.335   0.835   1.352  C1   0NI   4  
0NI  C10  C3   C  0  1  N  N  N  86.877  117.384  100.592   1.142   1.715   0.619  C10  0NI   5  
0NI  C11  C4   C  0  1  N  N  N  86.802  118.884  100.512   1.349   2.727  -0.478  C11  0NI   6  
0NI  C12  C5   C  0  1  N  N  N  85.744  119.605  100.161   0.432   2.892  -1.399  C12  0NI   7  
0NI  C13  C6   C  0  1  N  N  N  85.786  120.703   99.137   0.627   3.922  -2.481  C13  0NI   8  
0NI  C14  C7   C  0  1  N  N  N  84.394  119.360  100.791  -0.818   2.050  -1.377  C14  0NI   9  
0NI  C15  C8   C  0  1  N  N  N  83.224  119.809   99.900  -1.915   2.787  -0.607  C15  0NI  10  
0NI  C16  C9   C  0  1  N  N  N  81.899  119.484  100.523  -3.165   1.946  -0.584  C16  0NI  11  
0NI  C17  C10  C  0  1  N  N  N  80.979  118.636  100.080  -3.709   1.611   0.560  C17  0NI  12  
0NI  C18  C11  C  0  1  N  N  N  81.295  117.418   99.260  -3.183   2.197   1.844  C18  0NI  13  
0NI  C19  C12  C  0  1  N  N  N  79.515  118.852  100.379  -4.860   0.639   0.591  C19  0NI  14  
0NI  C2   C13  C  0  1  N  N  N  87.518  116.795   99.359   2.245   0.689   0.571  C2   0NI  15  
0NI  C20  C14  C  0  1  N  N  N  78.817  117.586  100.904  -4.330  -0.773   0.846  C20  0NI  16  
0NI  C21  C15  C  0  1  N  N  N  77.355  117.825  101.143  -5.481  -1.744   0.877  C21  0NI  17  
0NI  C22  C16  C  0  1  N  N  N  76.498  117.053  101.793  -5.530  -2.730   0.016  C22  0NI  18  
0NI  C23  C17  C  0  1  N  N  N  76.804  116.446  103.130  -4.423  -2.906  -0.992  C23  0NI  19  
0NI  C24  C18  C  0  1  N  N  N  75.139  116.717  101.252  -6.692  -3.690   0.033  C24  0NI  20  
0NI  C3   C19  C  0  1  N  N  N  86.698  116.669   98.145   2.135  -0.426  -0.294  C3   0NI  21  
0NI  C4   C20  C  0  1  Y  N  N  87.356  116.097   96.960   3.241  -1.399  -0.302  C4   0NI  22  
0NI  C5   C21  C  0  1  Y  N  N  86.658  115.950   95.762   3.216  -2.523  -1.128  C5   0NI  23  
0NI  C6   C22  C  0  1  Y  N  N  87.291  115.422   94.650   4.268  -3.396  -1.115  C6   0NI  24  
0NI  C7   C23  C  0  1  Y  N  N  88.614  115.037   94.716   5.358  -3.174  -0.286  C7   0NI  25  
0NI  C8   C24  C  0  1  Y  N  N  89.326  115.170   95.896   5.403  -2.071   0.538  C8   0NI  26  
0NI  C9   C25  C  0  1  Y  N  N  88.703  115.701   97.024   4.344  -1.168   0.540  C9   0NI  27  
0NI  H1   H1   H  0  1  N  N  N  89.225  116.899  101.380   4.357   2.002   2.818  H1   0NI  28  
0NI  H2   H2   H  0  1  N  N  N  90.101  115.454  100.770   3.384   2.945   1.663  H2   0NI  29  
0NI  H3   H3   H  0  1  N  N  N  90.611  117.098  100.256   2.582   2.023   2.957  H3   0NI  30  
0NI  H4   H4   H  0  1  N  N  N  85.859  116.980  100.693   1.156   2.219   1.585  H4   0NI  31  
0NI  H5   H5   H  0  1  N  N  N  87.472  117.102  101.473   0.180   1.221   0.481  H5   0NI  32  
0NI  H6   H6   H  0  1  N  N  N  87.699  119.429  100.766   2.254   3.316  -0.505  H6   0NI  33  
0NI  H9   H9   H  0  1  N  N  N  84.784  121.143   99.029   1.138   3.467  -3.329  H9   0NI  34  
0NI  H10  H10  H  0  1  N  N  N  86.494  121.480   99.461  -0.343   4.301  -2.802  H10  0NI  35  
0NI  H11  H11  H  0  1  N  N  N  86.112  120.291   98.171   1.229   4.746  -2.094  H11  0NI  36  
0NI  H12  H12  H  0  1  N  N  N  84.344  119.914  101.740  -1.151   1.867  -2.399  H12  0NI  37  
0NI  H13  H13  H  0  1  N  N  N  84.290  118.283  100.989  -0.607   1.099  -0.888  H13  0NI  38  
0NI  H14  H14  H  0  1  N  N  N  83.297  119.297   98.929  -1.582   2.970   0.415  H14  0NI  39  
0NI  H15  H15  H  0  1  N  N  N  83.289  120.896   99.746  -2.126   3.738  -1.095  H15  0NI  40  
0NI  H16  H16  H  0  1  N  N  N  81.666  120.002  101.442  -3.612   1.619  -1.511  H16  0NI  41  
0NI  H19  H19  H  0  1  N  N  N  82.382  117.354   99.101  -2.342   1.601   2.198  H19  0NI  42  
0NI  H20  H20  H  0  1  N  N  N  80.949  116.519   99.791  -2.854   3.221   1.668  H20  0NI  43  
0NI  H21  H21  H  0  1  N  N  N  80.785  117.488   98.288  -3.973   2.193   2.596  H21  0NI  44  
0NI  H22  H22  H  0  1  N  N  N  79.425  119.643  101.138  -5.550   0.918   1.388  H22  0NI  45  
0NI  H23  H23  H  0  1  N  N  N  79.012  119.172   99.455  -5.382   0.663  -0.366  H23  0NI  46  
0NI  H25  H25  H  0  1  N  N  N  78.931  116.781  100.163  -3.640  -1.052   0.049  H25  0NI  47  
0NI  H26  H26  H  0  1  N  N  N  79.289  117.283  101.850  -3.808  -0.797   1.803  H26  0NI  48  
0NI  H27  H27  H  0  1  N  N  N  76.952  118.740  100.734  -6.266  -1.628   1.610  H27  0NI  49  
0NI  H30  H30  H  0  1  N  N  N  75.944  115.849  103.467  -3.602  -3.459  -0.537  H30  0NI  50  
0NI  H31  H31  H  0  1  N  N  N  77.689  115.799  103.045  -4.800  -3.457  -1.853  H31  0NI  51  
0NI  H32  H32  H  0  1  N  N  N  77.003  117.246  103.859  -4.067  -1.927  -1.314  H32  0NI  52  
0NI  H33  H33  H  0  1  N  N  N  74.611  116.065  101.964  -7.479  -3.319  -0.623  H33  0NI  53  
0NI  H34  H34  H  0  1  N  N  N  74.563  117.643  101.106  -6.360  -4.668  -0.313  H34  0NI  54  
0NI  H35  H35  H  0  1  N  N  N  75.246  116.197  100.289  -7.077  -3.775   1.049  H35  0NI  55  
0NI  H36  H36  H  0  1  N  N  N  85.622  116.249   95.702   2.370  -2.701  -1.775  H36  0NI  56  
0NI  H37  H37  H  0  1  N  N  N  86.745  115.311   93.725   4.249  -4.266  -1.754  H37  0NI  57  
0NI  H38  H38  H  0  1  N  N  N  89.098  114.629   93.841   6.181  -3.874  -0.286  H38  0NI  58  
0NI  H39  H39  H  0  1  N  N  N  90.361  114.863   95.942   6.256  -1.907   1.180  H39  0NI  59  
0NI  H24  H24  H  0  1  N  N  N  90.362  115.565   98.259   5.118   0.097   1.932  H24  0NI  60  
#   #
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
0NI  C6   C7   DOUB  Y  N   1  
0NI  C6   C5   SING  Y  N   2  
0NI  C7   C8   SING  Y  N   3  
0NI  C5   C4   DOUB  Y  N   4  
0NI  C8   C9   DOUB  Y  N   5  
0NI  C4   C9   SING  Y  N   6  
0NI  C4   C3   SING  N  N   7  
0NI  C9   N    SING  N  N   8  
0NI  O    C3   DOUB  N  N   9  
0NI  C3   C2   SING  N  N  10  
0NI  N    C1   SING  N  N  11  
0NI  C13  C12  SING  N  N  12  
0NI  C18  C17  SING  N  N  13  
0NI  C1   C2   DOUB  N  N  14  
0NI  C1   C    SING  N  N  15  
0NI  C2   C10  SING  N  N  16  
0NI  C15  C16  SING  N  N  17  
0NI  C15  C14  SING  N  N  18  
0NI  C17  C19  SING  N  N  19  
0NI  C17  C16  DOUB  N  E  20  
0NI  C12  C11  DOUB  N  Z  21  
0NI  C12  C14  SING  N  N  22  
0NI  C19  C20  SING  N  N  23  
0NI  C11  C10  SING  N  N  24  
0NI  C20  C21  SING  N  N  25  
0NI  C21  C22  DOUB  N  N  26  
0NI  C24  C22  SING  N  N  27  
0NI  C22  C23  SING  N  N  28  
0NI  C    H1   SING  N  N  29  
0NI  C    H2   SING  N  N  30  
0NI  C    H3   SING  N  N  31  
0NI  C10  H4   SING  N  N  32  
0NI  C10  H5   SING  N  N  33  
0NI  C11  H6   SING  N  N  34  
0NI  C13  H9   SING  N  N  35  
0NI  C13  H10  SING  N  N  36  
0NI  C13  H11  SING  N  N  37  
0NI  C14  H12  SING  N  N  38  
0NI  C14  H13  SING  N  N  39  
0NI  C15  H14  SING  N  N  40  
0NI  C15  H15  SING  N  N  41  
0NI  C16  H16  SING  N  N  42  
0NI  C18  H19  SING  N  N  43  
0NI  C18  H20  SING  N  N  44  
0NI  C18  H21  SING  N  N  45  
0NI  C19  H22  SING  N  N  46  
0NI  C19  H23  SING  N  N  47  
0NI  C20  H25  SING  N  N  48  
0NI  C20  H26  SING  N  N  49  
0NI  C21  H27  SING  N  N  50  
0NI  C23  H30  SING  N  N  51  
0NI  C23  H31  SING  N  N  52  
0NI  C23  H32  SING  N  N  53  
0NI  C24  H33  SING  N  N  54  
0NI  C24  H34  SING  N  N  55  
0NI  C24  H35  SING  N  N  56  
0NI  C5   H36  SING  N  N  57  
0NI  C6   H37  SING  N  N  58  
0NI  C7   H38  SING  N  N  59  
0NI  C8   H39  SING  N  N  60  
0NI  N    H24  SING  N  N  61  
#   #
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
0NI  InChI             InChI                 1.03   "InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16-"  
0NI  InChIKey          InChI                 1.03   JHMLNOXMSHURLQ-LULTWYLNSA-N  
0NI  SMILES_CANONICAL  CACTVS                3.385  "CC(C)=CCCC(/C)=C/CCC(/C)=C\CC1=C(C)Nc2ccccc2C1=O"  
0NI  SMILES            CACTVS                3.385  "CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O"  
0NI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=C(C(=O)c2ccccc2N1)CC=C(C)CC/C=C(\C)/CCC=C(C)C"  
0NI  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=C(C(=O)c2ccccc2N1)CC=C(C)CCC=C(C)CCC=C(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          0NI
_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       "2-methyl-3-[(6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-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
0NI  "Create component"  2021-06-09  PDBE  
0NI  "Initial release"   2021-11-17  RCSB  
##
