data_H1A
#

_chem_comp.id                                   H1A
_chem_comp.name                                 "2-ethyl-N-(2-hydroxyphenyl)butanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H17 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-06-08
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       207.269
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H1A
_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       5QGJ
_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
H1A  N1   N1   N  0  1  N  N  N  34.889  -45.270  75.000  -0.073  -0.626  -0.100  N1   H1A   1  
H1A  C4   C1   C  0  1  N  N  N  38.349  -45.335  74.396   3.295   0.983   0.250  C4   H1A   2  
H1A  C5   C2   C  0  1  N  N  N  38.425  -46.762  74.844   3.014   1.767   1.533  C5   H1A   3  
H1A  C6   C3   C  0  1  N  N  N  35.883  -44.708  74.285   0.935   0.264  -0.005  C6   H1A   4  
H1A  C7   C4   C  0  1  Y  N  N  33.625  -45.650  74.495  -1.399  -0.177  -0.166  C7   H1A   5  
H1A  C8   C5   C  0  1  Y  N  N  33.447  -46.452  73.388  -1.699   1.011  -0.815  C8   H1A   6  
H1A  C10  C6   C  0  1  Y  N  N  31.068  -46.222  73.597  -4.020   0.710  -0.298  C10  H1A   7  
H1A  C1   C7   C  0  1  N  N  N  36.487  -42.111  75.489   4.133  -1.690  -0.784  C1   H1A   8  
H1A  C2   C8   C  0  1  N  N  N  37.548  -43.027  74.922   2.743  -1.096  -1.021  C2   H1A   9  
H1A  C3   C9   C  0  1  N  N  N  37.201  -44.511  75.012   2.352  -0.220   0.170  C3   H1A  10  
H1A  O1   O1   O  0  1  N  N  N  35.738  -44.339  73.125   0.702   1.453  -0.061  O1   H1A  11  
H1A  C9   C10  C  0  1  Y  N  N  32.164  -46.741  72.945  -3.008   1.452  -0.880  C9   H1A  12  
H1A  C11  C11  C  0  1  Y  N  N  31.236  -45.425  74.710  -3.729  -0.478   0.346  C11  H1A  13  
H1A  C12  C12  C  0  1  Y  N  N  32.519  -45.120  75.159  -2.420  -0.926   0.415  C12  H1A  14  
H1A  O2   O2   O  0  1  N  N  N  32.755  -44.324  76.226  -2.132  -2.095   1.048  O2   H1A  15  
H1A  H1   H1   H  0  1  N  N  N  35.060  -45.432  75.972   0.119  -1.576  -0.126  H1   H1A  16  
H1A  H2   H2   H  0  1  N  N  N  39.298  -44.845  74.659   3.133   1.629  -0.613  H2   H1A  17  
H1A  H3   H3   H  0  1  N  N  N  38.224  -45.328  73.303   4.328   0.635   0.255  H3   H1A  18  
H1A  H4   H4   H  0  1  N  N  N  39.273  -47.258  74.349   3.257   1.148   2.397  H4   H1A  19  
H1A  H5   H5   H  0  1  N  N  N  38.566  -46.797  75.934   3.626   2.669   1.549  H5   H1A  20  
H1A  H6   H6   H  0  1  N  N  N  37.492  -47.280  74.578   1.960   2.042   1.568  H6   H1A  21  
H1A  H7   H7   H  0  1  N  N  N  34.303  -46.854  72.867  -0.911   1.593  -1.270  H7   H1A  22  
H1A  H8   H8   H  0  1  N  N  N  30.074  -46.440  73.236  -5.041   1.058  -0.350  H8   H1A  23  
H1A  H9   H9   H  0  1  N  N  N  36.812  -41.065  75.386   4.843  -0.886  -0.589  H9   H1A  24  
H1A  H10  H10  H  0  1  N  N  N  35.545  -42.258  74.940   4.099  -2.361   0.075  H10  H1A  25  
H1A  H11  H11  H  0  1  N  N  N  36.332  -42.344  76.553   4.446  -2.246  -1.667  H11  H1A  26  
H1A  H12  H12  H  0  1  N  N  N  38.483  -42.857  75.475   2.756  -0.491  -1.928  H12  H1A  27  
H1A  H13  H13  H  0  1  N  N  N  37.696  -42.770  73.863   2.017  -1.902  -1.133  H13  H1A  28  
H1A  H14  H14  H  0  1  N  N  N  37.082  -44.793  76.068   2.427  -0.801   1.089  H14  H1A  29  
H1A  H15  H15  H  0  1  N  N  N  32.024  -47.377  72.083  -3.240   2.377  -1.385  H15  H1A  30  
H1A  H16  H16  H  0  1  N  N  N  30.374  -45.038  75.233  -4.522  -1.057   0.796  H16  H1A  31  
H1A  H17  H17  H  0  1  N  N  N  31.929  -44.028  76.590  -1.938  -1.995   1.990  H17  H1A  32  
#   #
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
H1A  C9   C8   DOUB  Y  N   1  
H1A  C9   C10  SING  Y  N   2  
H1A  O1   C6   DOUB  N  N   3  
H1A  C8   C7   SING  Y  N   4  
H1A  C10  C11  DOUB  Y  N   5  
H1A  C6   N1   SING  N  N   6  
H1A  C6   C3   SING  N  N   7  
H1A  C4   C5   SING  N  N   8  
H1A  C4   C3   SING  N  N   9  
H1A  C7   N1   SING  N  N  10  
H1A  C7   C12  DOUB  Y  N  11  
H1A  C11  C12  SING  Y  N  12  
H1A  C2   C3   SING  N  N  13  
H1A  C2   C1   SING  N  N  14  
H1A  C12  O2   SING  N  N  15  
H1A  N1   H1   SING  N  N  16  
H1A  C4   H2   SING  N  N  17  
H1A  C4   H3   SING  N  N  18  
H1A  C5   H4   SING  N  N  19  
H1A  C5   H5   SING  N  N  20  
H1A  C5   H6   SING  N  N  21  
H1A  C8   H7   SING  N  N  22  
H1A  C10  H8   SING  N  N  23  
H1A  C1   H9   SING  N  N  24  
H1A  C1   H10  SING  N  N  25  
H1A  C1   H11  SING  N  N  26  
H1A  C2   H12  SING  N  N  27  
H1A  C2   H13  SING  N  N  28  
H1A  C3   H14  SING  N  N  29  
H1A  C9   H15  SING  N  N  30  
H1A  C11  H16  SING  N  N  31  
H1A  O2   H17  SING  N  N  32  
#   #
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
H1A  SMILES            ACDLabs               12.01  "N(C(C(CC)CC)=O)c1c(cccc1)O"  
H1A  InChI             InChI                 1.03   "InChI=1S/C12H17NO2/c1-3-9(4-2)12(15)13-10-7-5-6-8-11(10)14/h5-9,14H,3-4H2,1-2H3,(H,13,15)"  
H1A  InChIKey          InChI                 1.03   ZHIXKMXOQAKAKN-UHFFFAOYSA-N  
H1A  SMILES_CANONICAL  CACTVS                3.385  "CCC(CC)C(=O)Nc1ccccc1O"  
H1A  SMILES            CACTVS                3.385  "CCC(CC)C(=O)Nc1ccccc1O"  
H1A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCC(CC)C(=O)Nc1ccccc1O"  
H1A  SMILES            "OpenEye OEToolkits"  2.0.6  "CCC(CC)C(=O)Nc1ccccc1O"  
#   #
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
H1A  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-ethyl-N-(2-hydroxyphenyl)butanamide"  
H1A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-ethyl-~{N}-(2-hydroxyphenyl)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
H1A  "Create component"  2018-06-08  RCSB  
H1A  "Initial release"   2019-03-27  RCSB  
##
