data_UXG
#

_chem_comp.id                                   UXG
_chem_comp.name                                 "1-(diphenylmethyl)azetidin-3-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H17 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-03
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       239.312
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UXG
_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       5RKS
_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
UXG  C4   C1   C  0  1  Y  N  N   -7.730  3.545  15.949  -0.255   1.327  -0.224  C4   UXG   1  
UXG  C5   C2   C  0  1  Y  N  N   -9.032  4.046  15.679  -0.341   1.829   1.061  C5   UXG   2  
UXG  C6   C3   C  0  1  Y  N  N  -10.154  3.341  16.126  -0.407   3.194   1.267  C6   UXG   3  
UXG  C7   C4   C  0  1  Y  N  N   -9.985  2.149  16.846  -0.386   4.058   0.188  C7   UXG   4  
UXG  C8   C5   C  0  1  Y  N  N   -8.701  1.650  17.116  -0.299   3.557  -1.097  C8   UXG   5  
UXG  C10  C6   C  0  1  Y  N  N   -5.839  4.926  16.697   1.219  -0.644  -0.213  C10  UXG   6  
UXG  C13  C7   C  0  1  Y  N  N   -4.587  6.027  18.948   3.798  -1.539   0.220  C13  UXG   7  
UXG  C15  C8   C  0  1  Y  N  N   -6.532  5.858  17.493   1.697  -0.775   1.077  C15  UXG   8  
UXG  N    N1   N  0  1  N  N  N   -6.754  5.315  14.407  -1.102  -0.838   0.483  N    UXG   9  
UXG  C    C9   C  0  1  N  N  N   -5.998  5.848  12.452  -2.776  -2.041   0.417  C    UXG  10  
UXG  O    O1   O  0  1  N  N  N   -5.033  5.334  11.586  -3.653  -2.651  -0.531  O    UXG  11  
UXG  C1   C10  C  0  1  N  N  N   -5.508  6.042  13.925  -2.513  -0.548   0.147  C1   UXG  12  
UXG  C11  C11  C  0  1  Y  N  N   -4.519  4.547  17.030   2.030  -0.960  -1.287  C11  UXG  13  
UXG  C12  C12  C  0  1  Y  N  N   -3.896  5.101  18.151   3.319  -1.408  -1.071  C12  UXG  14  
UXG  C14  C13  C  0  1  Y  N  N   -5.899  6.404  18.626   2.987  -1.223   1.293  C14  UXG  15  
UXG  C2   C14  C  0  1  N  N  N   -6.905  4.714  13.012  -1.283  -2.258   0.109  C2   UXG  16  
UXG  C3   C15  C  0  1  N  N  N   -6.486  4.290  15.486  -0.190  -0.161  -0.449  C3   UXG  17  
UXG  C9   C16  C  0  1  Y  N  N   -7.575  2.348  16.666  -0.235   2.191  -1.303  C9   UXG  18  
UXG  H1   H1   H  0  1  N  N  N   -9.155  4.968  15.130  -0.357   1.154   1.904  H1   UXG  19  
UXG  H2   H2   H  0  1  N  N  N  -11.146  3.713  15.918  -0.474   3.586   2.271  H2   UXG  20  
UXG  H3   H3   H  0  1  N  N  N  -10.852  1.609  17.196  -0.438   5.125   0.349  H3   UXG  21  
UXG  H4   H4   H  0  1  N  N  N   -8.583  0.730  17.669  -0.283   4.232  -1.940  H4   UXG  22  
UXG  H5   H5   H  0  1  N  N  N   -4.105  6.452  19.816   4.806  -1.889   0.389  H5   UXG  23  
UXG  H6   H6   H  0  1  N  N  N   -7.539  6.151  17.237   1.063  -0.528   1.916  H6   UXG  24  
UXG  H8   H8   H  0  1  N  N  N   -6.570  6.709  12.075  -3.047  -2.259   1.450  H8   UXG  25  
UXG  H9   H9   H  0  1  N  N  N   -4.492  6.043  11.257  -4.592  -2.517  -0.342  H9   UXG  26  
UXG  H10  H10  H  0  1  N  N  N   -4.564  5.528  14.160  -3.005   0.119   0.855  H10  UXG  27  
UXG  H11  H11  H  0  1  N  N  N   -5.443  7.092  14.246  -2.667  -0.256  -0.892  H11  UXG  28  
UXG  H12  H12  H  0  1  N  N  N   -3.992  3.830  16.418   1.656  -0.857  -2.295  H12  UXG  29  
UXG  H13  H13  H  0  1  N  N  N   -2.885  4.817  18.404   3.953  -1.655  -1.910  H13  UXG  30  
UXG  H14  H14  H  0  1  N  N  N   -6.424  7.114  19.248   3.361  -1.326   2.301  H14  UXG  31  
UXG  H15  H15  H  0  1  N  N  N   -7.934  4.724  12.624  -1.077  -2.466  -0.940  H15  UXG  32  
UXG  H16  H16  H  0  1  N  N  N   -6.483  3.704  12.906  -0.792  -2.956   0.787  H16  UXG  33  
UXG  H17  H17  H  0  1  N  N  N   -5.783  3.548  15.079  -0.484  -0.387  -1.474  H17  UXG  34  
UXG  H18  H18  H  0  1  N  N  N   -6.586  1.966  16.870  -0.167   1.799  -2.307  H18  UXG  35  
#   #
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
UXG  O    C    SING  N  N   1  
UXG  C    C2   SING  N  N   2  
UXG  C    C1   SING  N  N   3  
UXG  C2   N    SING  N  N   4  
UXG  C1   N    SING  N  N   5  
UXG  N    C3   SING  N  N   6  
UXG  C3   C4   SING  N  N   7  
UXG  C3   C10  SING  N  N   8  
UXG  C5   C4   DOUB  Y  N   9  
UXG  C5   C6   SING  Y  N  10  
UXG  C4   C9   SING  Y  N  11  
UXG  C6   C7   DOUB  Y  N  12  
UXG  C9   C8   DOUB  Y  N  13  
UXG  C10  C11  DOUB  Y  N  14  
UXG  C10  C15  SING  Y  N  15  
UXG  C7   C8   SING  Y  N  16  
UXG  C11  C12  SING  Y  N  17  
UXG  C15  C14  DOUB  Y  N  18  
UXG  C12  C13  DOUB  Y  N  19  
UXG  C14  C13  SING  Y  N  20  
UXG  C5   H1   SING  N  N  21  
UXG  C6   H2   SING  N  N  22  
UXG  C7   H3   SING  N  N  23  
UXG  C8   H4   SING  N  N  24  
UXG  C13  H5   SING  N  N  25  
UXG  C15  H6   SING  N  N  26  
UXG  C    H8   SING  N  N  27  
UXG  O    H9   SING  N  N  28  
UXG  C1   H10  SING  N  N  29  
UXG  C1   H11  SING  N  N  30  
UXG  C11  H12  SING  N  N  31  
UXG  C12  H13  SING  N  N  32  
UXG  C14  H14  SING  N  N  33  
UXG  C2   H15  SING  N  N  34  
UXG  C2   H16  SING  N  N  35  
UXG  C3   H17  SING  N  N  36  
UXG  C9   H18  SING  N  N  37  
#   #
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
UXG  SMILES            ACDLabs               12.01  "c1(ccccc1)C(c2ccccc2)N3CC(C3)O"  
UXG  InChI             InChI                 1.03   "InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2"  
UXG  InChIKey          InChI                 1.03   MMAJXKGUZYDTHV-UHFFFAOYSA-N  
UXG  SMILES_CANONICAL  CACTVS                3.385  "OC1CN(C1)C(c2ccccc2)c3ccccc3"  
UXG  SMILES            CACTVS                3.385  "OC1CN(C1)C(c2ccccc2)c3ccccc3"  
UXG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(c2ccccc2)N3CC(C3)O"  
UXG  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(c2ccccc2)N3CC(C3)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
UXG  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(diphenylmethyl)azetidin-3-ol"  
UXG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(diphenylmethyl)azetidin-3-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UXG  "Create component"  2020-06-03  RCSB  
UXG  "Initial release"   2020-06-17  RCSB  
##
