data_NY7
#

_chem_comp.id                                   NY7
_chem_comp.name                                 "N-(2-methoxy-5-methylphenyl)glycinamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H14 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-29
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       194.230
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NY7
_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       5QRU
_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
NY7  N1   N1   N  0  1  N  N  N  22.413  13.474  -1.031   0.989   0.798   0.338  N1   NY7   1  
NY7  C4   C1   C  0  1  Y  N  N  20.652  11.630   2.270  -2.661  -1.174  -0.100  C4   NY7   2  
NY7  C5   C2   C  0  1  Y  N  N  21.936  11.216   1.901  -1.497  -1.901   0.068  C5   NY7   3  
NY7  C6   C3   C  0  1  N  N  N  22.651  10.140   2.663  -1.548  -3.407   0.092  C6   NY7   4  
NY7  C7   C4   C  0  1  Y  N  N  22.529  11.818   0.813  -0.286  -1.250   0.213  C7   NY7   5  
NY7  C8   C5   C  0  1  Y  N  N  21.873  12.814   0.098  -0.237   0.136   0.191  C8   NY7   6  
NY7  C10  C6   C  0  1  N  N  N  23.882  14.221  -2.784   3.461   0.836   0.282  C10  NY7   7  
NY7  C1   C7   C  0  1  N  N  N  18.610  14.209  -0.462  -2.610   2.911  -0.178  C1   NY7   8  
NY7  C2   C8   C  0  1  Y  N  N  20.581  13.219   0.481  -1.410   0.868   0.022  C2   NY7   9  
NY7  C3   C9   C  0  1  Y  N  N  19.978  12.612   1.578  -2.619   0.208  -0.129  C3   NY7  10  
NY7  C9   C10  C  0  1  N  N  N  23.642  13.348  -1.575   2.136   0.173   0.008  C9   NY7  11  
NY7  N2   N2   N  0  1  N  N  N  25.147  14.962  -2.612   4.550  -0.043  -0.166  N2   NY7  12  
NY7  O1   O1   O  0  1  N  N  N  20.024  14.203  -0.284  -1.368   2.227  -0.001  O1   NY7  13  
NY7  O2   O2   O  0  1  N  N  N  24.526  12.607  -1.153   2.102  -0.924  -0.510  O2   NY7  14  
NY7  H1   H1   H  0  1  N  N  N  21.802  14.121  -1.487   1.012   1.708   0.674  H1   NY7  15  
NY7  H2   H2   H  0  1  N  N  N  20.176  11.167   3.121  -3.605  -1.686  -0.213  H2   NY7  16  
NY7  H3   H3   H  0  1  N  N  N  23.239  10.594   3.474  -1.427  -3.791  -0.921  H3   NY7  17  
NY7  H4   H4   H  0  1  N  N  N  21.915   9.442   3.090  -0.746  -3.788   0.724  H4   NY7  18  
NY7  H5   H5   H  0  1  N  N  N  23.323   9.595   1.984  -2.510  -3.731   0.491  H5   NY7  19  
NY7  H6   H6   H  0  1  N  N  N  23.519  11.511   0.510   0.621  -1.821   0.344  H6   NY7  20  
NY7  H7   H7   H  0  1  N  N  N  23.051  14.934  -2.892   3.513   1.782  -0.256  H7   NY7  21  
NY7  H8   H8   H  0  1  N  N  N  23.945  13.592  -3.684   3.561   1.020   1.352  H8   NY7  22  
NY7  H9   H9   H  0  1  N  N  N  18.324  15.059  -1.099  -3.055   2.616  -1.128  H9   NY7  23  
NY7  H10  H10  H  0  1  N  N  N  18.297  13.270  -0.942  -3.287   2.652   0.636  H10  NY7  24  
NY7  H11  H11  H  0  1  N  N  N  18.118  14.303   0.517  -2.435   3.987  -0.177  H11  NY7  25  
NY7  H12  H12  H  0  1  N  N  N  18.986  12.909   1.886  -3.530   0.773  -0.260  H12  NY7  26  
NY7  H13  H13  H  0  1  N  N  N  25.307  15.540  -3.412   4.445  -0.282  -1.140  H13  NY7  27  
NY7  H14  H14  H  0  1  N  N  N  25.090  15.534  -1.794   5.450   0.380   0.007  H14  NY7  28  
#   #
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
NY7  C10  N2   SING  N  N   1  
NY7  C10  C9   SING  N  N   2  
NY7  C9   O2   DOUB  N  N   3  
NY7  C9   N1   SING  N  N   4  
NY7  N1   C8   SING  N  N   5  
NY7  C1   O1   SING  N  N   6  
NY7  O1   C2   SING  N  N   7  
NY7  C8   C2   DOUB  Y  N   8  
NY7  C8   C7   SING  Y  N   9  
NY7  C2   C3   SING  Y  N  10  
NY7  C7   C5   DOUB  Y  N  11  
NY7  C3   C4   DOUB  Y  N  12  
NY7  C5   C4   SING  Y  N  13  
NY7  C5   C6   SING  N  N  14  
NY7  N1   H1   SING  N  N  15  
NY7  C4   H2   SING  N  N  16  
NY7  C6   H3   SING  N  N  17  
NY7  C6   H4   SING  N  N  18  
NY7  C6   H5   SING  N  N  19  
NY7  C7   H6   SING  N  N  20  
NY7  C10  H7   SING  N  N  21  
NY7  C10  H8   SING  N  N  22  
NY7  C1   H9   SING  N  N  23  
NY7  C1   H10  SING  N  N  24  
NY7  C1   H11  SING  N  N  25  
NY7  C3   H12  SING  N  N  26  
NY7  N2   H13  SING  N  N  27  
NY7  N2   H14  SING  N  N  28  
#   #
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
NY7  SMILES            ACDLabs               12.01  "N(c1cc(ccc1OC)C)C(CN)=O"  
NY7  InChI             InChI                 1.03   "InChI=1S/C10H14N2O2/c1-7-3-4-9(14-2)8(5-7)12-10(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)"  
NY7  InChIKey          InChI                 1.03   SRFLDWOWAGQZAD-UHFFFAOYSA-N  
NY7  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(C)cc1NC(=O)CN"  
NY7  SMILES            CACTVS                3.385  "COc1ccc(C)cc1NC(=O)CN"  
NY7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(c(c1)NC(=O)CN)OC"  
NY7  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(c(c1)NC(=O)CN)OC"  
#   #
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
NY7  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(2-methoxy-5-methylphenyl)glycinamide"  
NY7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-azanyl-~{N}-(2-methoxy-5-methyl-phenyl)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
NY7  "Create component"  2019-05-29  RCSB  
NY7  "Initial release"   2019-07-10  RCSB  
##
