data_T9K
#

_chem_comp.id                                   T9K
_chem_comp.name                                 "methyl 2-(4-cyanophenoxy)ethanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H9 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "methyl 2-(4-cyanophenoxy)acetate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-20
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       191.183
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9K
_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       7BCL
_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
T9K  C10  C1   C  0  1  Y  N  N   2.279  -4.048  5.461  -3.229  -0.087   0.001  C10  T9K   1  
T9K  C13  C2   C  0  1  N  N  N   0.803  -3.792  5.738  -4.639  -0.342   0.002  C13  T9K   2  
T9K  C01  C3   C  0  1  N  N  N   6.583  -2.019  5.346   5.485  -0.417   0.001  C01  T9K   3  
T9K  C03  C4   C  0  1  N  N  N   8.092  -3.591  5.804   3.133  -0.030   0.001  C03  T9K   4  
T9K  C05  C5   C  0  1  N  N  N   7.222  -4.851  5.637   1.698  -0.490   0.001  C05  T9K   5  
T9K  C07  C6   C  0  1  Y  N  N   4.935  -4.546  4.891  -0.503   0.406  -0.000  C07  T9K   6  
T9K  C08  C7   C  0  1  Y  N  N   4.007  -4.444  3.873  -0.970  -0.903  -0.004  C08  T9K   7  
T9K  C09  C8   C  0  1  Y  N  N   2.679  -4.196  4.140  -2.325  -1.152  -0.003  C09  T9K   8  
T9K  C11  C9   C  0  1  Y  N  N   3.196  -4.132  6.495  -2.755   1.227  -0.001  C11  T9K   9  
T9K  C12  C10  C  0  1  Y  N  N   4.534  -4.372  6.214  -1.399   1.468  -0.001  C12  T9K  10  
T9K  N14  N1   N  0  1  N  N  N  -0.294  -3.598  5.933  -5.756  -0.544   0.003  N14  T9K  11  
T9K  O02  O1   O  0  1  N  N  N   7.819  -2.446  5.134   4.127  -0.932   0.002  O02  T9K  12  
T9K  O04  O2   O  0  1  N  N  N   9.044  -3.472  6.495   3.389   1.151  -0.001  O04  T9K  13  
T9K  O06  O3   O  0  1  N  N  N   6.300  -4.774  4.578   0.833   0.648  -0.000  O06  T9K  14  
T9K  H1   H1   H  0  1  N  N  N   6.413  -1.090  4.781   6.189  -1.248   0.002  H1   T9K  15  
T9K  H2   H2   H  0  1  N  N  N   5.868  -2.786  5.013   5.642   0.192  -0.890  H2   T9K  16  
T9K  H3   H3   H  0  1  N  N  N   6.441  -1.826  6.420   5.642   0.194   0.890  H3   T9K  17  
T9K  H4   H4   H  0  1  N  N  N   6.663  -5.012  6.571   1.509  -1.091  -0.888  H4   T9K  18  
T9K  H5   H5   H  0  1  N  N  N   7.887  -5.708  5.455   1.509  -1.089   0.892  H5   T9K  19  
T9K  H6   H6   H  0  1  N  N  N   4.329  -4.561  2.849  -0.270  -1.725  -0.008  H6   T9K  20  
T9K  H7   H7   H  0  1  N  N  N   1.962  -4.118  3.336  -2.687  -2.170  -0.006  H7   T9K  21  
T9K  H8   H8   H  0  1  N  N  N   2.871  -4.011  7.518  -3.451   2.053  -0.002  H8   T9K  22  
T9K  H9   H9   H  0  1  N  N  N   5.258  -4.423  7.014  -1.031   2.484   0.002  H9   T9K  23  
#   #
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
T9K  C08  C09  DOUB  Y  N   1  
T9K  C08  C07  SING  Y  N   2  
T9K  C09  C10  SING  Y  N   3  
T9K  O06  C07  SING  N  N   4  
T9K  O06  C05  SING  N  N   5  
T9K  C07  C12  DOUB  Y  N   6  
T9K  O02  C01  SING  N  N   7  
T9K  O02  C03  SING  N  N   8  
T9K  C10  C13  SING  N  N   9  
T9K  C10  C11  DOUB  Y  N  10  
T9K  C05  C03  SING  N  N  11  
T9K  C13  N14  TRIP  N  N  12  
T9K  C03  O04  DOUB  N  N  13  
T9K  C12  C11  SING  Y  N  14  
T9K  C01  H1   SING  N  N  15  
T9K  C01  H2   SING  N  N  16  
T9K  C01  H3   SING  N  N  17  
T9K  C05  H4   SING  N  N  18  
T9K  C05  H5   SING  N  N  19  
T9K  C08  H6   SING  N  N  20  
T9K  C09  H7   SING  N  N  21  
T9K  C11  H8   SING  N  N  22  
T9K  C12  H9   SING  N  N  23  
#   #
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
T9K  InChI             InChI                 1.03   "InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3"  
T9K  InChIKey          InChI                 1.03   MAVSETCJUQQWBN-UHFFFAOYSA-N  
T9K  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)COc1ccc(cc1)C#N"  
T9K  SMILES            CACTVS                3.385  "COC(=O)COc1ccc(cc1)C#N"  
T9K  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)COc1ccc(cc1)C#N"  
T9K  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)COc1ccc(cc1)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          T9K
_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       "methyl 2-(4-cyanophenoxy)ethanoate"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  T9K  "methyl 2-(4-cyanophenoxy)acetate"  PUBCHEM  ?  
2  T9K  1506457                             PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T9K  "Create component"  2020-12-20  PDBE  
T9K  "Initial release"   2022-01-12  RCSB  
##
