data_YRL
#

_chem_comp.id                                   YRL
_chem_comp.name                                 "4-(2-hydroxyethyl)phenol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H10 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        p-tyrosol
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-03-25
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       138.164
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YRL
_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       4P6T
_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
YRL  C01   C1   C  0  1  Y  N  N  -2.628  -24.262  14.008  -0.412   0.001  -0.411  C01   YRL   1  
YRL  C02   C2   C  0  1  Y  N  N  -1.887  -23.093  14.101   0.264  -1.197  -0.275  C02   YRL   2  
YRL  C03   C3   C  0  1  Y  N  N  -2.134  -25.478  14.475   0.265   1.199  -0.272  C03   YRL   3  
YRL  C04   C4   C  0  1  Y  N  N  -0.665  -23.131  14.694   1.618  -1.201   0.001  C04   YRL   4  
YRL  C05   C5   C  0  1  Y  N  N  -0.885  -25.499  15.062   1.619   1.201   0.003  C05   YRL   5  
YRL  C06   C6   C  0  1  Y  N  N  -0.177  -24.322  15.157   2.299  -0.001   0.141  C06   YRL   6  
YRL  O07   O1   O  0  1  N  N  N   1.099  -24.182  15.732   3.631  -0.002   0.413  O07   YRL   7  
YRL  C08   C7   C  0  1  N  N  N  -3.972  -24.189  13.377  -1.887   0.002  -0.718  C08   YRL   8  
YRL  C09   C8   C  0  1  N  N  N  -4.574  -25.543  13.270  -2.680  -0.002   0.590  C09   YRL   9  
YRL  O10   O2   O  0  1  N  N  N  -5.552  -25.480  12.306  -4.079  -0.001   0.299  O10   YRL  10  
YRL  H021  H1   H  0  0  N  N  N  -2.276  -22.165  13.708  -0.267  -2.131  -0.383  H021  YRL  11  
YRL  H031  H2   H  0  0  N  N  N  -2.715  -26.383  14.380  -0.265   2.134  -0.379  H031  YRL  12  
YRL  H041  H3   H  0  0  N  N  N  -0.083  -22.227  14.799   2.145  -2.137   0.108  H041  YRL  13  
YRL  H051  H4   H  0  0  N  N  N  -0.471  -26.422  15.440   2.148   2.136   0.111  H051  YRL  14  
YRL  H071  H5   H  0  0  N  N  N   1.402  -25.028  16.040   4.193  -0.001  -0.374  H071  YRL  15  
YRL  H082  H6   H  0  0  N  N  N  -3.876  -23.756  12.371  -2.138   0.894  -1.293  H082  YRL  16  
YRL  H081  H7   H  0  0  N  N  N  -4.625  -23.551  13.990  -2.138  -0.886  -1.298  H081  YRL  17  
YRL  H092  H8   H  0  0  N  N  N  -5.014  -25.837  14.234  -2.429  -0.894   1.164  H092  YRL  18  
YRL  H091  H9   H  0  0  N  N  N  -3.806  -26.275  12.980  -2.429   0.886   1.170  H091  YRL  19  
YRL  H101  H10  H  0  0  N  N  N  -5.959  -26.333  12.211  -4.644  -0.003   1.083  H101  YRL  20  
#   #
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
YRL  O10  C09   SING  N  N   1  
YRL  C09  C08   SING  N  N   2  
YRL  C08  C01   SING  N  N   3  
YRL  C01  C02   DOUB  Y  N   4  
YRL  C01  C03   SING  Y  N   5  
YRL  C02  C04   SING  Y  N   6  
YRL  C03  C05   DOUB  Y  N   7  
YRL  C04  C06   DOUB  Y  N   8  
YRL  C05  C06   SING  Y  N   9  
YRL  C06  O07   SING  N  N  10  
YRL  C02  H021  SING  N  N  11  
YRL  C03  H031  SING  N  N  12  
YRL  C04  H041  SING  N  N  13  
YRL  C05  H051  SING  N  N  14  
YRL  O07  H071  SING  N  N  15  
YRL  C08  H082  SING  N  N  16  
YRL  C08  H081  SING  N  N  17  
YRL  C09  H092  SING  N  N  18  
YRL  C09  H091  SING  N  N  19  
YRL  O10  H101  SING  N  N  20  
#   #
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
YRL  SMILES            ACDLabs               12.01  "Oc1ccc(cc1)CCO"  
YRL  InChI             InChI                 1.03   "InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2"  
YRL  InChIKey          InChI                 1.03   YCCILVSKPBXVIP-UHFFFAOYSA-N  
YRL  SMILES_CANONICAL  CACTVS                3.385  "OCCc1ccc(O)cc1"  
YRL  SMILES            CACTVS                3.385  "OCCc1ccc(O)cc1"  
YRL  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "c1cc(ccc1CCO)O"  
YRL  SMILES            "OpenEye OEToolkits"  1.9.2  "c1cc(ccc1CCO)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
YRL  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(2-hydroxyethyl)phenol"  
YRL  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "4-(2-hydroxyethyl)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
YRL  "Create component"   2014-03-25  RCSB  
YRL  "Initial release"    2014-07-30  RCSB  
YRL  "Modify descriptor"  2014-09-05  RCSB  
YRL  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     YRL
_pdbx_chem_comp_synonyms.name        p-tyrosol
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
