data_WLY
#

_chem_comp.id                                   WLY
_chem_comp.name                                 "2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H19 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       233.306
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WLY
_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       5RW3
_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
WLY  C10  C1   C  0  1  N  N  N  -31.641  -5.887  -19.708   2.321   0.681  -0.145  C10  WLY   1  
WLY  C13  C2   C  0  1  N  N  N  -33.470  -8.875  -20.287   5.739   0.242  -0.960  C13  WLY   2  
WLY  C17  C3   C  0  1  Y  N  N  -27.886  -9.058  -21.889  -4.378   0.883   0.611  C17  WLY   3  
WLY  C01  C4   C  0  1  N  N  N  -26.134  -8.728  -23.706  -6.288   0.387  -0.930  C01  WLY   4  
WLY  C02  C5   C  0  1  Y  N  N  -26.717  -8.466  -22.282  -4.910   0.096  -0.394  C02  WLY   5  
WLY  C03  C6   C  0  1  Y  N  N  -26.052  -7.638  -21.426  -4.177  -0.957  -0.907  C03  WLY   6  
WLY  C04  C7   C  0  1  Y  N  N  -26.572  -7.400  -20.149  -2.913  -1.225  -0.415  C04  WLY   7  
WLY  C05  C8   C  0  1  Y  N  N  -27.731  -8.004  -19.763  -2.381  -0.438   0.589  C05  WLY   8  
WLY  C06  C9   C  0  1  N  N  N  -28.327  -7.728  -18.366  -1.003  -0.729   1.125  C06  WLY   9  
WLY  C07  C10  C  0  1  N  N  N  -29.722  -6.987  -18.423   0.019   0.040   0.328  C07  WLY  10  
WLY  C11  C11  C  0  1  N  N  S  -32.721  -6.851  -20.208   3.720   0.385   0.399  C11  WLY  11  
WLY  C12  C12  C  0  1  N  N  N  -32.976  -7.794  -19.381   4.761   1.261  -0.326  C12  WLY  12  
WLY  C14  C13  C  0  1  N  N  N  -32.515  -8.770  -21.481   5.486  -1.026  -0.105  C14  WLY  13  
WLY  C16  C14  C  0  1  Y  N  N  -28.401  -8.823  -20.614  -3.114   0.616   1.102  C16  WLY  14  
WLY  N09  N1   N  0  1  N  N  N  -30.332  -6.570  -19.700   1.328  -0.066   0.630  N09  WLY  15  
WLY  O08  O1   O  0  1  N  N  N  -30.316  -6.742  -17.368  -0.337   0.754  -0.586  O08  WLY  16  
WLY  O15  O2   O  0  1  N  N  N  -32.201  -7.551  -21.557   4.064  -0.987   0.144  O15  WLY  17  
WLY  H1   H1   H  0  1  N  N  N  -31.594  -5.013  -20.374   2.118   1.749  -0.063  H1   WLY  18  
WLY  H2   H2   H  0  1  N  N  N  -31.888  -5.558  -18.688   2.267   0.380  -1.191  H2   WLY  19  
WLY  H3   H3   H  0  1  N  N  N  -34.511  -8.692  -20.593   5.489   0.062  -2.006  H3   WLY  20  
WLY  H4   H4   H  0  1  N  N  N  -33.397  -9.861  -19.805   6.770   0.579  -0.861  H4   WLY  21  
WLY  H5   H5   H  0  1  N  N  N  -28.413  -9.711  -22.569  -4.949   1.709   1.008  H5   WLY  22  
WLY  H6   H6   H  0  1  N  N  N  -26.531  -7.980  -24.408  -6.213   1.084  -1.765  H6   WLY  23  
WLY  H7   H7   H  0  1  N  N  N  -25.037  -8.654  -23.672  -6.749  -0.540  -1.270  H7   WLY  24  
WLY  H8   H8   H  0  1  N  N  N  -26.423  -9.735  -24.041  -6.898   0.828  -0.142  H8   WLY  25  
WLY  H9   H9   H  0  1  N  N  N  -25.129  -7.169  -21.732  -4.592  -1.572  -1.692  H9   WLY  26  
WLY  H10  H10  H  0  1  N  N  N  -26.055  -6.738  -19.470  -2.340  -2.048  -0.816  H10  WLY  27  
WLY  H11  H11  H  0  1  N  N  N  -28.462  -8.688  -17.847  -0.949  -0.428   2.171  H11  WLY  28  
WLY  H12  H12  H  0  1  N  N  N  -27.621  -7.102  -17.801  -0.800  -1.797   1.043  H12  WLY  29  
WLY  H13  H13  H  0  1  N  N  N  -33.618  -6.267  -20.462   3.751   0.584   1.470  H13  WLY  30  
WLY  H14  H14  H  0  1  N  N  N  -33.749  -7.494  -18.658   5.284   1.900   0.385  H14  WLY  31  
WLY  H15  H15  H  0  1  N  N  N  -32.071  -8.108  -18.841   4.281   1.861  -1.099  H15  WLY  32  
WLY  H16  H16  H  0  1  N  N  N  -33.017  -9.096  -22.404   5.754  -1.924  -0.661  H16  WLY  33  
WLY  H17  H17  H  0  1  N  N  N  -31.620  -9.387  -21.313   6.043  -0.975   0.831  H17  WLY  34  
WLY  H18  H18  H  0  1  N  N  N  -29.325  -9.289  -20.306  -2.697   1.234   1.884  H18  WLY  35  
WLY  H19  H19  H  0  1  N  N  N  -29.858  -6.750  -20.562   1.612  -0.637   1.361  H19  WLY  36  
#   #
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
WLY  C01  C02  SING  N  N   1  
WLY  C02  C17  DOUB  Y  N   2  
WLY  C02  C03  SING  Y  N   3  
WLY  C17  C16  SING  Y  N   4  
WLY  O15  C14  SING  N  N   5  
WLY  O15  C11  SING  N  N   6  
WLY  C14  C13  SING  N  N   7  
WLY  C03  C04  DOUB  Y  N   8  
WLY  C16  C05  DOUB  Y  N   9  
WLY  C13  C12  SING  N  N  10  
WLY  C11  C10  SING  N  N  11  
WLY  C11  C12  SING  N  N  12  
WLY  C04  C05  SING  Y  N  13  
WLY  C05  C06  SING  N  N  14  
WLY  C10  N09  SING  N  N  15  
WLY  N09  C07  SING  N  N  16  
WLY  C07  C06  SING  N  N  17  
WLY  C07  O08  DOUB  N  N  18  
WLY  C10  H1   SING  N  N  19  
WLY  C10  H2   SING  N  N  20  
WLY  C13  H3   SING  N  N  21  
WLY  C13  H4   SING  N  N  22  
WLY  C17  H5   SING  N  N  23  
WLY  C01  H6   SING  N  N  24  
WLY  C01  H7   SING  N  N  25  
WLY  C01  H8   SING  N  N  26  
WLY  C03  H9   SING  N  N  27  
WLY  C04  H10  SING  N  N  28  
WLY  C06  H11  SING  N  N  29  
WLY  C06  H12  SING  N  N  30  
WLY  C11  H13  SING  N  N  31  
WLY  C12  H14  SING  N  N  32  
WLY  C12  H15  SING  N  N  33  
WLY  C14  H16  SING  N  N  34  
WLY  C14  H17  SING  N  N  35  
WLY  C16  H18  SING  N  N  36  
WLY  N09  H19  SING  N  N  37  
#   #
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
WLY  SMILES            ACDLabs               12.01  "C(NC(Cc1ccc(cc1)C)=O)C2CCCO2"  
WLY  InChI             InChI                 1.03   "InChI=1S/C14H19NO2/c1-11-4-6-12(7-5-11)9-14(16)15-10-13-3-2-8-17-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)/t13-/m0/s1"  
WLY  InChIKey          InChI                 1.03   GNNODMPIMQHVQL-ZDUSSCGKSA-N  
WLY  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1"  
WLY  SMILES            CACTVS                3.385  "Cc1ccc(CC(=O)NC[CH]2CCCO2)cc1"  
WLY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CC(=O)NC[C@@H]2CCCO2"  
WLY  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CC(=O)NCC2CCCO2"  
#   #
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
WLY  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide"  
WLY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-(4-methylphenyl)-~{N}-[[(2~{S})-oxolan-2-yl]methyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WLY  "Create component"  2020-10-30  RCSB  
WLY  "Initial release"   2020-11-11  RCSB  
##
