data_YGJ
#

_chem_comp.id                                   YGJ
_chem_comp.name                                 "4-(2-phenylethoxy)phenol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H14 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-03
_chem_comp.pdbx_modified_date                   2021-05-14
_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                       214.260
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YGJ
_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       7LX7
_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
YGJ  C10  C1   C  0  1  Y  N  N  -37.011  25.322  -11.114  -3.500   0.105   1.194  C10  YGJ   1  
YGJ  C13  C2   C  0  1  Y  N  N  -38.757  26.965  -12.465  -4.633  -0.702  -1.195  C13  YGJ   2  
YGJ  C15  C3   C  0  1  Y  N  N  -33.406  22.439  -12.763   3.095   1.389  -0.003  C15  YGJ   3  
YGJ  C02  C4   C  0  1  Y  N  N  -32.131  22.308  -10.724   4.365  -0.644   0.018  C02  YGJ   4  
YGJ  C03  C5   C  0  1  Y  N  N  -32.558  23.575  -10.394   3.189  -1.380   0.023  C03  YGJ   5  
YGJ  C04  C6   C  0  1  Y  N  N  -33.401  24.271  -11.238   1.969  -0.733   0.014  C04  YGJ   6  
YGJ  C05  C7   C  0  1  Y  N  N  -33.852  23.709  -12.413   1.919   0.653   0.001  C05  YGJ   7  
YGJ  C07  C8   C  0  1  N  N  N  -35.746  23.766  -13.873  -0.452   0.469  -0.001  C07  YGJ   8  
YGJ  C08  C9   C  0  1  N  N  N  -36.984  23.630  -12.979  -1.698   1.357  -0.012  C08  YGJ   9  
YGJ  C09  C10  C  0  1  Y  N  N  -37.462  24.944  -12.363  -2.932   0.491  -0.006  C09  YGJ  10  
YGJ  C11  C11  C  0  1  Y  N  N  -37.429  26.510  -10.541  -4.631  -0.689   1.199  C11  YGJ  11  
YGJ  C12  C12  C  0  1  Y  N  N  -38.302  27.333  -11.217  -5.198  -1.092   0.004  C12  YGJ  12  
YGJ  C14  C13  C  0  1  Y  N  N  -38.343  25.774  -13.038  -3.495   0.083  -1.200  C14  YGJ  13  
YGJ  C16  C14  C  0  1  Y  N  N  -32.550  21.738  -11.919   4.315   0.742   0.005  C16  YGJ  14  
YGJ  O01  O1   O  0  1  N  N  N  -31.263  21.637   -9.850   5.566  -1.281   0.027  O01  YGJ  15  
YGJ  O06  O2   O  0  1  N  N  N  -34.701  24.457  -13.244   0.718   1.290  -0.007  O06  YGJ  16  
YGJ  H1   H1   H  0  1  N  N  N  -36.324  24.683  -10.578  -3.057   0.420   2.127  H1   YGJ  17  
YGJ  H2   H2   H  0  1  N  N  N  -39.440  27.609  -12.999  -5.076  -1.017  -2.128  H2   YGJ  18  
YGJ  H3   H3   H  0  1  N  N  N  -33.725  21.995  -13.694   3.056   2.468  -0.018  H3   YGJ  19  
YGJ  H4   H4   H  0  1  N  N  N  -32.232  24.027   -9.469   3.228  -2.460   0.033  H4   YGJ  20  
YGJ  H5   H5   H  0  1  N  N  N  -33.712  25.271  -10.973   1.054  -1.306   0.018  H5   YGJ  21  
YGJ  H6   H6   H  0  1  N  N  N  -36.029  24.310  -14.786  -0.456  -0.152   0.895  H6   YGJ  22  
YGJ  H7   H7   H  0  1  N  N  N  -35.392  22.759  -14.141  -0.453  -0.168  -0.885  H7   YGJ  23  
YGJ  H8   H8   H  0  1  N  N  N  -37.803  23.216  -13.585  -1.697   1.994   0.873  H8   YGJ  24  
YGJ  H9   H9   H  0  1  N  N  N  -36.744  22.934  -12.162  -1.694   1.978  -0.907  H9   YGJ  25  
YGJ  H10  H10  H  0  1  N  N  N  -37.070  26.792   -9.562  -5.072  -0.994   2.136  H10  YGJ  26  
YGJ  H11  H11  H  0  1  N  N  N  -38.628  28.261  -10.772  -6.087  -1.706   0.009  H11  YGJ  27  
YGJ  H12  H12  H  0  1  N  N  N  -38.708  25.491  -14.014  -3.054   0.388  -2.138  H12  YGJ  28  
YGJ  H13  H13  H  0  1  N  N  N  -32.211  20.750  -12.194   5.230   1.315   0.001  H13  YGJ  29  
YGJ  H14  H14  H  0  1  N  N  N  -31.092  22.183   -9.092   5.915  -1.474  -0.854  H14  YGJ  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
YGJ  C07  O06  SING  N  N   1  
YGJ  C07  C08  SING  N  N   2  
YGJ  O06  C05  SING  N  N   3  
YGJ  C14  C13  DOUB  Y  N   4  
YGJ  C14  C09  SING  Y  N   5  
YGJ  C08  C09  SING  N  N   6  
YGJ  C15  C05  DOUB  Y  N   7  
YGJ  C15  C16  SING  Y  N   8  
YGJ  C13  C12  SING  Y  N   9  
YGJ  C05  C04  SING  Y  N  10  
YGJ  C09  C10  DOUB  Y  N  11  
YGJ  C16  C02  DOUB  Y  N  12  
YGJ  C04  C03  DOUB  Y  N  13  
YGJ  C12  C11  DOUB  Y  N  14  
YGJ  C10  C11  SING  Y  N  15  
YGJ  C02  C03  SING  Y  N  16  
YGJ  C02  O01  SING  N  N  17  
YGJ  C10  H1   SING  N  N  18  
YGJ  C13  H2   SING  N  N  19  
YGJ  C15  H3   SING  N  N  20  
YGJ  C03  H4   SING  N  N  21  
YGJ  C04  H5   SING  N  N  22  
YGJ  C07  H6   SING  N  N  23  
YGJ  C07  H7   SING  N  N  24  
YGJ  C08  H8   SING  N  N  25  
YGJ  C08  H9   SING  N  N  26  
YGJ  C11  H10  SING  N  N  27  
YGJ  C12  H11  SING  N  N  28  
YGJ  C14  H12  SING  N  N  29  
YGJ  C16  H13  SING  N  N  30  
YGJ  O01  H14  SING  N  N  31  
#   #
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
YGJ  SMILES            ACDLabs               12.01  "Oc1ccc(OCCc2ccccc2)cc1"  
YGJ  InChI             InChI                 1.03   "InChI=1S/C14H14O2/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9,15H,10-11H2"  
YGJ  InChIKey          InChI                 1.03   URTDZYQAADWGFT-UHFFFAOYSA-N  
YGJ  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(OCCc2ccccc2)cc1"  
YGJ  SMILES            CACTVS                3.385  "Oc1ccc(OCCc2ccccc2)cc1"  
YGJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCOc2ccc(cc2)O"  
YGJ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCOc2ccc(cc2)O"  
#   #
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
YGJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(2-phenylethoxy)phenol"  
YGJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-(2-phenylethoxy)phenol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YGJ  "Create component"  2021-03-03  RCSB  
YGJ  "Initial release"   2021-05-19  RCSB  
##
