data_OQH
#

_chem_comp.id                                   OQH
_chem_comp.name                                 "~{N}-ethyl-4-oxidanylidene-4-phenyl-butanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-30
_chem_comp.pdbx_modified_date                   2020-04-03
_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                       205.253
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OQH
_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       6YGV
_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
OQH  C1   C1   C  0  1  N  N  N  93.240   6.488  -10.258  -5.012   0.597   0.000  C1   OQH   1  
OQH  C2   C2   C  0  1  N  N  N  94.303   8.207  -11.639  -2.606   0.217   0.001  C2   OQH   2  
OQH  C3   C3   C  0  1  N  N  N  95.459   8.537  -12.549  -1.412  -0.703   0.000  C3   OQH   3  
OQH  C4   C4   C  0  1  N  N  N  95.301   9.926  -13.192  -0.127   0.129   0.001  C4   OQH   4  
OQH  C5   C5   C  0  1  N  N  N  94.011  10.040  -13.968   1.066  -0.791   0.001  C5   OQH   5  
OQH  C6   C6   C  0  1  Y  N  N  93.436  11.392  -14.226   2.427  -0.230   0.001  C6   OQH   6  
OQH  C7   C7   C  0  1  Y  N  N  94.095  12.548  -13.819   3.538  -1.080   0.001  C7   OQH   7  
OQH  C9   C8   C  0  1  Y  N  N  92.360  13.905  -14.765   4.988   0.825   0.002  C9   OQH   8  
OQH  C8   C9   C  0  1  Y  N  N  93.556  13.796  -14.091   4.809  -0.547   0.001  C8   OQH   9  
OQH  C10  C10  C  0  1  Y  N  N  91.694  12.769  -15.166   3.894   1.673  -0.003  C10  OQH  10  
OQH  C11  C11  C  0  1  Y  N  N  92.224  11.518  -14.901   2.616   1.156  -0.004  C11  OQH  11  
OQH  N    N1   N  0  1  N  N  N  94.277   6.968  -11.162  -3.852  -0.297  -0.000  N    OQH  12  
OQH  C    C12  C  0  1  N  N  N  93.729   6.467   -8.839  -6.297  -0.235  -0.001  C    OQH  13  
OQH  O    O1   O  0  1  N  N  N  93.442   9.045  -11.375  -2.445   1.419   0.001  O    OQH  14  
OQH  O1   O2   O  0  1  N  N  N  93.443   9.037  -14.354   0.906  -1.993  -0.000  O1   OQH  15  
OQH  H1   H1   H  0  1  N  N  N  92.367   7.153  -10.327  -4.987   1.225   0.891  H1   OQH  16  
OQH  H2   H2   H  0  1  N  N  N  92.949   5.469  -10.553  -4.987   1.227  -0.889  H2   OQH  17  
OQH  H3   H3   H  0  1  N  N  N  95.513   7.780  -13.345  -1.438  -1.332   0.890  H3   OQH  18  
OQH  H4   H4   H  0  1  N  N  N  96.390   8.520  -11.963  -1.437  -1.331  -0.890  H4   OQH  19  
OQH  H5   H5   H  0  1  N  N  N  96.145  10.100  -13.876  -0.102   0.758  -0.889  H5   OQH  20  
OQH  H6   H6   H  0  1  N  N  N  95.308  10.689  -12.399  -0.102   0.757   0.891  H6   OQH  21  
OQH  H7   H7   H  0  1  N  N  N  95.032  12.473  -13.288   3.399  -2.151   0.001  H7   OQH  22  
OQH  H8   H8   H  0  1  N  N  N  91.946  14.879  -14.978   5.987   1.237   0.002  H8   OQH  23  
OQH  H9   H9   H  0  1  N  N  N  94.077  14.687  -13.773   5.668  -1.202   0.001  H9   OQH  24  
OQH  H10  H10  H  0  1  N  N  N  90.753  12.854  -15.690   4.042   2.743  -0.007  H10  OQH  25  
OQH  H11  H11  H  0  1  N  N  N  91.694  10.633  -15.220   1.764   1.818  -0.008  H11  OQH  26  
OQH  H12  H12  H  0  1  N  N  N  95.002   6.336  -11.436  -3.980  -1.258  -0.001  H12  OQH  27  
OQH  H13  H13  H  0  1  N  N  N  92.928   6.101   -8.180  -7.160   0.431  -0.000  H13  OQH  28  
OQH  H14  H14  H  0  1  N  N  N  94.600   5.800   -8.761  -6.322  -0.863  -0.891  H14  OQH  29  
OQH  H15  H15  H  0  1  N  N  N  94.018   7.484   -8.536  -6.323  -0.864   0.889  H15  OQH  30  
#   #
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
OQH  C10  C11  DOUB  Y  N   1  
OQH  C10  C9   SING  Y  N   2  
OQH  C11  C6   SING  Y  N   3  
OQH  C9   C8   DOUB  Y  N   4  
OQH  O1   C5   DOUB  N  N   5  
OQH  C6   C5   SING  N  N   6  
OQH  C6   C7   DOUB  Y  N   7  
OQH  C8   C7   SING  Y  N   8  
OQH  C5   C4   SING  N  N   9  
OQH  C4   C3   SING  N  N  10  
OQH  C3   C2   SING  N  N  11  
OQH  C2   O    DOUB  N  N  12  
OQH  C2   N    SING  N  N  13  
OQH  N    C1   SING  N  N  14  
OQH  C1   C    SING  N  N  15  
OQH  C1   H1   SING  N  N  16  
OQH  C1   H2   SING  N  N  17  
OQH  C3   H3   SING  N  N  18  
OQH  C3   H4   SING  N  N  19  
OQH  C4   H5   SING  N  N  20  
OQH  C4   H6   SING  N  N  21  
OQH  C7   H7   SING  N  N  22  
OQH  C9   H8   SING  N  N  23  
OQH  C8   H9   SING  N  N  24  
OQH  C10  H10  SING  N  N  25  
OQH  C11  H11  SING  N  N  26  
OQH  N    H12  SING  N  N  27  
OQH  C    H13  SING  N  N  28  
OQH  C    H14  SING  N  N  29  
OQH  C    H15  SING  N  N  30  
#   #
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
OQH  InChI             InChI                 1.03   "InChI=1S/C12H15NO2/c1-2-13-12(15)9-8-11(14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)"  
OQH  InChIKey          InChI                 1.03   DSZHWKIWJYHWTO-UHFFFAOYSA-N  
OQH  SMILES_CANONICAL  CACTVS                3.385  "CCNC(=O)CCC(=O)c1ccccc1"  
OQH  SMILES            CACTVS                3.385  "CCNC(=O)CCC(=O)c1ccccc1"  
OQH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCNC(=O)CCC(=O)c1ccccc1"  
OQH  SMILES            "OpenEye OEToolkits"  2.0.7  "CCNC(=O)CCC(=O)c1ccccc1"  
#
_pdbx_chem_comp_identifier.comp_id          OQH
_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}-ethyl-4-oxidanylidene-4-phenyl-butanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OQH  "Create component"  2020-03-30  PDBE  
OQH  "Initial release"   2020-04-08  RCSB  
##
