data_VVY
#

_chem_comp.id                                   VVY
_chem_comp.name                                 "2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-17
_chem_comp.pdbx_modified_date                   2020-09-25
_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                       205.253
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VVY
_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       5RLD
_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
VVY  N1   N1   N  0  1  N  N  N  5.998  10.002  -28.811  -2.529  -0.148   0.077  N1   VVY   1  
VVY  C4   C1   C  0  1  Y  N  N  4.873  14.385  -31.717   2.429   1.074   0.052  C4   VVY   2  
VVY  C5   C2   C  0  1  Y  N  N  4.731  15.392  -32.658   3.687   1.643   0.064  C5   VVY   3  
VVY  C6   C3   C  0  1  Y  N  N  3.773  15.311  -33.641   4.811   0.840   0.006  C6   VVY   4  
VVY  C7   C4   C  0  1  Y  N  N  2.917  14.244  -33.665   4.679  -0.534  -0.064  C7   VVY   5  
VVY  C8   C5   C  0  1  Y  N  N  3.036  13.227  -32.732   3.423  -1.109  -0.075  C8   VVY   6  
VVY  C10  C6   C  0  1  N  N  N  7.178   8.052  -28.234  -4.911   0.315   0.122  C10  VVY   7  
VVY  O1   O1   O  0  1  N  N  N  3.904  10.697  -28.608  -1.297  -1.989  -0.046  O1   VVY   8  
VVY  C1   C7   C  0  1  N  N  N  5.005  10.849  -29.124  -1.339  -0.779   0.022  C1   VVY   9  
VVY  C2   C8   C  0  1  N  N  N  5.261  11.949  -30.144  -0.061   0.019   0.046  C2   VVY  10  
VVY  O2   O2   O  0  1  N  N  N  4.073  12.233  -30.878   1.057  -0.869  -0.022  O2   VVY  11  
VVY  C3   C9   C  0  1  Y  N  N  4.021  13.291  -31.756   2.294  -0.306  -0.011  C3   VVY  12  
VVY  C9   C10  C  0  1  N  N  N  5.828   8.539  -28.734  -3.846  -0.800   0.062  C9   VVY  13  
VVY  C11  C11  C  0  1  N  N  N  7.705   9.216  -27.458  -4.142   1.557  -0.404  C11  VVY  14  
VVY  C12  C12  C  0  1  N  N  N  7.344  10.382  -28.353  -2.724   1.311   0.169  C12  VVY  15  
VVY  H3   H1   H  0  1  N  N  N  5.640  14.451  -30.960   1.551   1.701   0.097  H3   VVY  16  
VVY  H4   H2   H  0  1  N  N  N  5.382  16.253  -32.619   3.793   2.717   0.117  H4   VVY  17  
VVY  H5   H3   H  0  1  N  N  N  3.697  16.085  -34.390   5.794   1.288   0.015  H5   VVY  18  
VVY  H6   H4   H  0  1  N  N  N  2.143  14.194  -34.417   5.559  -1.159  -0.109  H6   VVY  19  
VVY  H7   H5   H  0  1  N  N  N  2.362  12.384  -32.764   3.320  -2.182  -0.130  H7   VVY  20  
VVY  H11  H6   H  0  1  N  N  N  7.063   7.169  -27.588  -5.753   0.080  -0.528  H11  VVY  21  
VVY  H10  H7   H  0  1  N  N  N  7.843   7.807  -29.075  -5.248   0.476   1.146  H10  VVY  22  
VVY  H2   H8   H  0  1  N  N  N  6.047  11.622  -30.840  -0.039   0.697  -0.808  H2   VVY  23  
VVY  H1   H9   H  0  1  N  N  N  5.590  12.859  -29.621  -0.010   0.597   0.969  H1   VVY  24  
VVY  H9   H10  H  0  1  N  N  N  5.028   8.273  -28.028  -3.964  -1.377  -0.855  H9   VVY  25  
VVY  H8   H11  H  0  1  N  N  N  5.599   8.117  -29.724  -3.945  -1.454   0.929  H8   VVY  26  
VVY  H13  H12  H  0  1  N  N  N  8.793   9.142  -27.317  -4.127   1.574  -1.493  H13  VVY  27  
VVY  H12  H13  H  0  1  N  N  N  7.213   9.298  -26.477  -4.570   2.478  -0.007  H12  VVY  28  
VVY  H14  H14  H  0  1  N  N  N  8.044  10.471  -29.197  -2.672   1.636   1.208  H14  VVY  29  
VVY  H15  H15  H  0  1  N  N  N  7.324  11.327  -27.791  -1.978   1.832  -0.431  H15  VVY  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
VVY  C7   C6   DOUB  Y  N   1  
VVY  C7   C8   SING  Y  N   2  
VVY  C6   C5   SING  Y  N   3  
VVY  C8   C3   DOUB  Y  N   4  
VVY  C5   C4   DOUB  Y  N   5  
VVY  C3   C4   SING  Y  N   6  
VVY  C3   O2   SING  N  N   7  
VVY  O2   C2   SING  N  N   8  
VVY  C2   C1   SING  N  N   9  
VVY  C1   N1   SING  N  N  10  
VVY  C1   O1   DOUB  N  N  11  
VVY  N1   C9   SING  N  N  12  
VVY  N1   C12  SING  N  N  13  
VVY  C9   C10  SING  N  N  14  
VVY  C12  C11  SING  N  N  15  
VVY  C10  C11  SING  N  N  16  
VVY  C4   H3   SING  N  N  17  
VVY  C5   H4   SING  N  N  18  
VVY  C6   H5   SING  N  N  19  
VVY  C7   H6   SING  N  N  20  
VVY  C8   H7   SING  N  N  21  
VVY  C10  H11  SING  N  N  22  
VVY  C10  H10  SING  N  N  23  
VVY  C2   H2   SING  N  N  24  
VVY  C2   H1   SING  N  N  25  
VVY  C9   H9   SING  N  N  26  
VVY  C9   H8   SING  N  N  27  
VVY  C11  H13  SING  N  N  28  
VVY  C11  H12  SING  N  N  29  
VVY  C12  H14  SING  N  N  30  
VVY  C12  H15  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
VVY  SMILES            ACDLabs               12.01  "N1(CCCC1)C(=O)COc2ccccc2"  
VVY  InChI             InChI                 1.03   "InChI=1S/C12H15NO2/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2"  
VVY  InChIKey          InChI                 1.03   FYNNGWZCHCSIQA-UHFFFAOYSA-N  
VVY  SMILES_CANONICAL  CACTVS                3.385  "O=C(COc1ccccc1)N2CCCC2"  
VVY  SMILES            CACTVS                3.385  "O=C(COc1ccccc1)N2CCCC2"  
VVY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)OCC(=O)N2CCCC2"  
VVY  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)OCC(=O)N2CCCC2"  
#   #
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
VVY  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one"  
VVY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  2-phenoxy-1-pyrrolidin-1-yl-ethanone  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VVY  "Create component"  2020-09-17  RCSB  
VVY  "Initial release"   2020-09-30  RCSB  
##
