data_0MO
#

_chem_comp.id                                   0MO
_chem_comp.name                                 "(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H22 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-07-13
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       278.347
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0MO
_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       3I8V
_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
0MO  C1    C1    C  0  1  N  N  N  45.522  20.933  -26.844   4.211   4.610  -0.140  C1    0MO   1  
0MO  N1    N1    N  0  1  N  N  N  41.129  18.183  -19.967  -4.610   1.227   0.019  N1    0MO   2  
0MO  O1    O1    O  0  1  N  N  N  43.510  17.827  -26.926   2.397   0.045   0.020  O1    0MO   3  
0MO  C2    C2    C  0  1  N  N  N  45.428  19.713  -27.728   2.977   3.736  -0.372  C2    0MO   4  
0MO  N2    N2    N  0  1  N  N  N  39.816  16.884  -21.120  -2.558   0.598   0.679  N2    0MO   5  
0MO  O2    O2    O  0  1  N  N  N  41.232  17.038  -28.534   2.865  -2.612   0.575  O2    0MO   6  
0MO  C3    C3    C  0  1  N  N  N  45.877  18.458  -26.992   3.315   2.279  -0.049  C3    0MO   7  
0MO  O3    O3    O  0  1  N  N  N  39.887  16.553  -18.913  -3.293   2.674   1.122  O3    0MO   8  
0MO  C4    C4    C  0  1  N  N  N  44.732  17.860  -26.176   2.081   1.405  -0.282  C4    0MO   9  
0MO  C5    C5    C  0  1  Y  N  N  42.349  17.372  -26.356   1.402  -0.869  -0.136  C5    0MO  10  
0MO  C6    C6    C  0  1  Y  N  N  41.171  16.960  -27.164   1.638  -2.211   0.145  C6    0MO  11  
0MO  C7    C7    C  0  1  N  N  N  40.268  16.405  -29.372   3.034  -4.006   0.844  C7    0MO  12  
0MO  C8    C8    C  0  1  Y  N  N  40.017  16.517  -26.511   0.621  -3.139  -0.014  C8    0MO  13  
0MO  C9    C9    C  0  1  Y  N  N  39.986  16.443  -25.120  -0.625  -2.730  -0.451  C9    0MO  14  
0MO  C10   C10   C  0  1  Y  N  N  41.099  16.836  -24.370  -0.860  -1.396  -0.730  C10   0MO  15  
0MO  C11   C11   C  0  1  N  N  N  41.139  16.736  -22.874  -2.220  -0.956  -1.206  C11   0MO  16  
0MO  C12   C12   C  0  1  N  N  R  40.346  17.750  -22.125  -3.089  -0.593  -0.001  C12   0MO  17  
0MO  C13   C13   C  0  1  N  N  N  41.250  18.689  -21.328  -4.499  -0.162  -0.450  C13   0MO  18  
0MO  C14   C14   C  0  1  N  N  N  40.266  17.164  -19.911  -3.475   1.574   0.640  C14   0MO  19  
0MO  C15   C15   C  0  1  Y  N  N  42.262  17.288  -24.977   0.149  -0.465  -0.568  C15   0MO  20  
0MO  H1    H1    H  0  1  N  N  N  45.191  21.819  -27.405   4.521   4.531   0.902  H1    0MO  21  
0MO  H1A   H1A   H  0  1  N  N  N  44.879  20.797  -25.962   5.021   4.273  -0.786  H1A   0MO  22  
0MO  H1B   H1B   H  0  1  N  N  N  46.564  21.072  -26.521   3.970   5.648  -0.369  H1B   0MO  23  
0MO  H41   H41   H  0  1  N  N  N  41.625  18.549  -19.180  -5.382   1.802  -0.104  H41   0MO  24  
0MO  H2    H2    H  0  1  N  N  N  44.383  19.584  -28.045   2.166   4.073   0.275  H2    0MO  25  
0MO  H2A   H2A   H  0  1  N  N  N  46.074  19.860  -28.606   2.667   3.815  -1.414  H2A   0MO  26  
0MO  HN2   HN2   H  0  1  N  N  N  39.172  16.144  -21.312  -1.680   0.668   1.086  HN2   0MO  27  
0MO  H3    H3    H  0  1  N  N  N  46.217  17.715  -27.728   4.126   1.943  -0.696  H3    0MO  28  
0MO  H3A   H3A   H  0  1  N  N  N  46.702  18.719  -26.312   3.625   2.200   0.993  H3A   0MO  29  
0MO  H4    H4    H  0  1  N  N  N  44.579  18.475  -25.277   1.771   1.484  -1.324  H4    0MO  30  
0MO  H4A   H4A   H  0  1  N  N  N  45.000  16.832  -25.891   1.271   1.742   0.365  H4A   0MO  31  
0MO  H7    H7    H  0  1  N  N  N  40.514  16.600  -30.426   4.056  -4.189   1.178  H7    0MO  32  
0MO  H7A   H7A   H  0  1  N  N  N  40.278  15.321  -29.188   2.337  -4.313   1.622  H7A   0MO  33  
0MO  H7B   H7B   H  0  1  N  N  N  39.268  16.806  -29.148   2.841  -4.577  -0.064  H7B   0MO  34  
0MO  H8    H8    H  0  1  N  N  N  39.148  16.232  -27.086   0.802  -4.181   0.203  H8    0MO  35  
0MO  H9    H9    H  0  1  N  N  N  39.100  16.081  -24.620  -1.417  -3.454  -0.575  H9    0MO  36  
0MO  H11   H11   H  0  1  N  N  N  40.744  15.746  -22.602  -2.114  -0.085  -1.853  H11   0MO  37  
0MO  H11A  H11A  H  0  0  N  N  N  42.189  16.851  -22.567  -2.690  -1.766  -1.763  H11A  0MO  38  
0MO  H12   H12   H  0  1  N  N  N  39.679  18.346  -22.765  -3.152  -1.432   0.691  H12   0MO  39  
0MO  H15   H15   H  0  1  N  N  N  43.106  17.577  -24.369  -0.038   0.577  -0.783  H15   0MO  40  
0MO  H13   H13   H  0  1  N  N  N  42.290  18.652  -21.685  -5.258  -0.787   0.021  H13   0MO  41  
0MO  H22   H22   H  0  1  N  N  N  40.918  19.735  -21.404  -4.585  -0.207  -1.536  H22   0MO  42  
#   #
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
0MO  N1   C14   SING  N  N   1  
0MO  O1   C5    SING  N  N   2  
0MO  O1   C4    SING  N  N   3  
0MO  C2   C1    SING  N  N   4  
0MO  C2   C3    SING  N  N   5  
0MO  N2   C14   SING  N  N   6  
0MO  O2   C6    SING  N  N   7  
0MO  C3   C4    SING  N  N   8  
0MO  C5   C15   SING  Y  N   9  
0MO  C6   C5    DOUB  Y  N  10  
0MO  C6   C8    SING  Y  N  11  
0MO  C7   O2    SING  N  N  12  
0MO  C8   C9    DOUB  Y  N  13  
0MO  C9   C10   SING  Y  N  14  
0MO  C10  C11   SING  N  N  15  
0MO  C11  C12   SING  N  N  16  
0MO  C12  N2    SING  N  N  17  
0MO  C12  C13   SING  N  N  18  
0MO  C13  N1    SING  N  N  19  
0MO  C14  O3    DOUB  N  N  20  
0MO  C15  C10   DOUB  Y  N  21  
0MO  C1   H1    SING  N  N  22  
0MO  C1   H1A   SING  N  N  23  
0MO  C1   H1B   SING  N  N  24  
0MO  N1   H41   SING  N  N  25  
0MO  C2   H2    SING  N  N  26  
0MO  C2   H2A   SING  N  N  27  
0MO  N2   HN2   SING  N  N  28  
0MO  C3   H3    SING  N  N  29  
0MO  C3   H3A   SING  N  N  30  
0MO  C4   H4    SING  N  N  31  
0MO  C4   H4A   SING  N  N  32  
0MO  C7   H7    SING  N  N  33  
0MO  C7   H7A   SING  N  N  34  
0MO  C7   H7B   SING  N  N  35  
0MO  C8   H8    SING  N  N  36  
0MO  C9   H9    SING  N  N  37  
0MO  C11  H11   SING  N  N  38  
0MO  C11  H11A  SING  N  N  39  
0MO  C12  H12   SING  N  N  40  
0MO  C15  H15   SING  N  N  41  
0MO  C13  H13   SING  N  N  42  
0MO  C13  H22   SING  N  N  43  
#   #
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
0MO  SMILES            ACDLabs               11.02  "O=C1NCC(N1)Cc2cc(OCCCC)c(OC)cc2"  
0MO  SMILES_CANONICAL  CACTVS                3.352  "CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC"  
0MO  SMILES            CACTVS                3.352  "CCCCOc1cc(C[CH]2CNC(=O)N2)ccc1OC"  
0MO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CCCCOc1cc(ccc1OC)C[C@@H]2CNC(=O)N2"  
0MO  SMILES            "OpenEye OEToolkits"  1.7.0  "CCCCOc1cc(ccc1OC)CC2CNC(=O)N2"  
0MO  InChI             InChI                 1.03   "InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1"  
0MO  InChIKey          InChI                 1.03   PDMUULPVBYQBBK-GFCCVEGCSA-N  
#   #
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
0MO  "SYSTEMATIC NAME"  ACDLabs               11.02  "(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one"  
0MO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "(4R)-4-[(3-butoxy-4-methoxy-phenyl)methyl]imidazolidin-2-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0MO  "Create component"      2009-07-13  RCSB  
0MO  "Modify aromatic_flag"  2011-06-04  RCSB  
0MO  "Modify descriptor"     2011-06-04  RCSB  
0MO  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     0MO
_pdbx_chem_comp_synonyms.name        "4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
