data_V6P
#

_chem_comp.id                                   V6P
_chem_comp.name                                 3-phenoxyphenol
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H10 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-09
_chem_comp.pdbx_modified_date                   2021-07-09
_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                       186.207
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    V6P
_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       6XQ8
_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
V6P  C01  C1   C  0  1  Y  N  N  36.041  -39.598  -1.939   0.979  -0.474  -0.021  C01  V6P   1  
V6P  C02  C2   C  0  1  Y  N  N  35.911  -39.303  -0.587   0.904   0.910   0.003  C02  V6P   2  
V6P  C04  C3   C  0  1  Y  N  N  37.100  -39.093  -2.689   2.216  -1.099  -0.025  C04  V6P   3  
V6P  C05  C4   C  0  1  Y  N  N  33.592  -39.786  -0.516  -1.420   0.744   0.007  C05  V6P   4  
V6P  C07  C5   C  0  1  Y  N  N  37.944  -37.989  -0.728   3.299   1.041   0.005  C07  V6P   5  
V6P  C08  C6   C  0  1  Y  N  N  36.879  -38.500   0.014   2.067   1.667   0.015  C08  V6P   6  
V6P  C09  C7   C  0  1  Y  N  N  38.058  -38.291  -2.079   3.376  -0.338  -0.007  C09  V6P   7  
V6P  C10  C8   C  0  1  Y  N  N  33.185  -40.853  -1.326  -1.986   0.333   1.205  C10  V6P   8  
V6P  C11  C9   C  0  1  Y  N  N  32.737  -38.703  -0.353  -1.995   0.362  -1.197  C11  V6P   9  
V6P  C12  C10  C  0  1  Y  N  N  31.513  -38.665  -0.993  -3.125  -0.432  -1.200  C12  V6P  10  
V6P  C13  C11  C  0  1  Y  N  N  31.959  -40.819  -1.978  -3.120  -0.456   1.196  C13  V6P  11  
V6P  C14  C12  C  0  1  Y  N  N  31.127  -39.728  -1.799  -3.684  -0.845  -0.005  C14  V6P  12  
V6P  O03  O1   O  0  1  N  N  N  34.832  -39.814   0.165  -0.308   1.525   0.013  O03  V6P  13  
V6P  O06  O2   O  0  1  N  N  N  37.181  -39.411  -4.056   2.293  -2.456  -0.048  O06  V6P  14  
V6P  H1   H1   H  0  1  N  N  N  35.307  -40.230  -2.417   0.075  -1.065  -0.031  H1   V6P  15  
V6P  H2   H2   H  0  1  N  N  N  38.680  -37.358  -0.252   4.203   1.632   0.015  H2   V6P  16  
V6P  H3   H3   H  0  1  N  N  N  36.804  -38.271   1.067   2.010   2.745   0.033  H3   V6P  17  
V6P  H4   H4   H  0  1  N  N  N  38.887  -37.905  -2.653   4.341  -0.825  -0.010  H4   V6P  18  
V6P  H5   H5   H  0  1  N  N  N  33.830  -41.711  -1.445  -1.541   0.628   2.143  H5   V6P  19  
V6P  H6   H6   H  0  1  N  N  N  33.033  -37.881   0.282  -1.559   0.685  -2.131  H6   V6P  20  
V6P  H7   H7   H  0  1  N  N  N  30.860  -37.814  -0.867  -3.573  -0.729  -2.136  H7   V6P  21  
V6P  H8   H8   H  0  1  N  N  N  31.658  -41.635  -2.618  -3.558  -0.781   2.129  H8   V6P  22  
V6P  H9   H9   H  0  1  N  N  N  30.166  -39.703  -2.292  -4.571  -1.462  -0.009  H9   V6P  23  
V6P  H10  H10  H  0  1  N  N  N  36.447  -39.964  -4.297   2.311  -2.863   0.829  H10  V6P  24  
#   #
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
V6P  O06  C04  SING  N  N   1  
V6P  C04  C09  DOUB  Y  N   2  
V6P  C04  C01  SING  Y  N   3  
V6P  C09  C07  SING  Y  N   4  
V6P  C13  C14  DOUB  Y  N   5  
V6P  C13  C10  SING  Y  N   6  
V6P  C01  C02  DOUB  Y  N   7  
V6P  C14  C12  SING  Y  N   8  
V6P  C10  C05  DOUB  Y  N   9  
V6P  C12  C11  DOUB  Y  N  10  
V6P  C07  C08  DOUB  Y  N  11  
V6P  C02  C08  SING  Y  N  12  
V6P  C02  O03  SING  N  N  13  
V6P  C05  C11  SING  Y  N  14  
V6P  C05  O03  SING  N  N  15  
V6P  C01  H1   SING  N  N  16  
V6P  C07  H2   SING  N  N  17  
V6P  C08  H3   SING  N  N  18  
V6P  C09  H4   SING  N  N  19  
V6P  C10  H5   SING  N  N  20  
V6P  C11  H6   SING  N  N  21  
V6P  C12  H7   SING  N  N  22  
V6P  C13  H8   SING  N  N  23  
V6P  C14  H9   SING  N  N  24  
V6P  O06  H10  SING  N  N  25  
#   #
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
V6P  SMILES            ACDLabs               12.01  "c1c(cccc1O)Oc2ccccc2"  
V6P  InChI             InChI                 1.03   "InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H"  
V6P  InChIKey          InChI                 1.03   HBUCPZGYBSEEHF-UHFFFAOYSA-N  
V6P  SMILES_CANONICAL  CACTVS                3.385  "Oc1cccc(Oc2ccccc2)c1"  
V6P  SMILES            CACTVS                3.385  "Oc1cccc(Oc2ccccc2)c1"  
V6P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Oc2cccc(c2)O"  
V6P  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Oc2cccc(c2)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
V6P  "SYSTEMATIC NAME"  ACDLabs               12.01  3-phenoxyphenol  
V6P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  3-phenoxyphenol  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
V6P  "Create component"  2020-07-09  RCSB  
V6P  "Initial release"   2021-07-14  RCSB  
##
