data_BEP
#

_chem_comp.id                                   BEP
_chem_comp.name                                 "1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H34 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BEPRIDIL
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-01-24
_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                       366.540
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BEP
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1DTL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
BEP  C1    C1    C  0  1  N  N  N   3.718  12.751  -3.104  -0.019  -0.970   2.172  C1    BEP   1  
BEP  C2    C2    C  0  1  N  N  S   3.481  11.507  -3.942  -0.316  -0.049   0.988  C2    BEP   2  
BEP  C3    C3    C  0  1  N  N  N   3.332  10.253  -3.067  -0.093  -0.811  -0.319  C3    BEP   3  
BEP  O1    O1    O  0  1  N  N  N   2.640  12.951  -2.208  -0.377  -0.312   3.389  O1    BEP   4  
BEP  N2    N2    N  0  1  N  N  N   4.570  11.303  -4.880   0.580   1.113   1.036  N2    BEP   5  
BEP  N3    N3    N  0  1  N  N  N   3.343   9.111  -3.994  -0.377   0.070  -1.453  N3    BEP   6  
BEP  C4    C4    C  0  1  N  N  N   3.187  13.653  -1.097  -0.200  -1.263   4.441  C4    BEP   7  
BEP  C5    C5    C  0  1  N  N  N   2.905  15.146  -1.241  -0.705  -0.668   5.757  C5    BEP   8  
BEP  C6    C6    C  0  1  N  N  N   2.076  15.671  -0.067  -0.602  -1.719   6.864  C6    BEP   9  
BEP  C7    C7    C  0  1  N  N  N   4.213  15.931  -1.353   0.146   0.546   6.128  C7    BEP  10  
BEP  C8    C8    C  0  1  N  N  N   5.226  12.549  -5.237   0.288   1.822   2.295  C8    BEP  11  
BEP  C9    C9    C  0  1  N  N  N   6.192  12.087  -6.331   1.558   1.745   3.168  C9    BEP  12  
BEP  C10   C10   C  0  1  N  N  N   5.334  11.064  -7.080   2.682   1.491   2.128  C10   BEP  13  
BEP  C11   C11   C  0  1  N  N  N   4.078  10.991  -6.211   1.959   0.585   1.101  C11   BEP  14  
BEP  C12   C12   C  0  1  N  N  N   4.043   7.959  -3.467   0.692   0.886  -2.032  C12   BEP  15  
BEP  C13   C13   C  0  1  Y  N  N   4.212   7.832  -2.038   1.376   0.113  -3.130  C13   BEP  16  
BEP  C14   C14   C  0  1  Y  N  N   5.374   8.280  -1.404   0.917   0.205  -4.430  C14   BEP  17  
BEP  C15   C15   C  0  1  Y  N  N   5.522   8.166  -0.029   1.545  -0.503  -5.437  C15   BEP  18  
BEP  C16   C16   C  0  1  Y  N  N   4.525   7.556   0.723   2.632  -1.305  -5.143  C16   BEP  19  
BEP  C17   C17   C  0  1  Y  N  N   3.360   7.115   0.102   3.091  -1.397  -3.843  C17   BEP  20  
BEP  C18   C18   C  0  1  Y  N  N   3.201   7.255  -1.272   2.467  -0.684  -2.837  C18   BEP  21  
BEP  C19   C19   C  0  1  Y  N  N   2.002   8.762  -4.197  -1.668   0.133  -1.983  C19   BEP  22  
BEP  C20   C20   C  0  1  Y  N  N   0.994   9.395  -3.482  -1.939   0.969  -3.059  C20   BEP  23  
BEP  C21   C21   C  0  1  Y  N  N  -0.335   9.043  -3.701  -3.216   1.029  -3.580  C21   BEP  24  
BEP  C22   C22   C  0  1  Y  N  N  -0.631   8.060  -4.636  -4.225   0.258  -3.032  C22   BEP  25  
BEP  C23   C23   C  0  1  Y  N  N   0.376   7.424  -5.353  -3.958  -0.575  -1.962  C23   BEP  26  
BEP  C24   C24   C  0  1  Y  N  N   1.700   7.766  -5.120  -2.682  -0.643  -1.439  C24   BEP  27  
BEP  H11   1H1   H  0  1  N  N  N   4.698  12.715  -2.574   1.043  -1.210   2.189  H11   BEP  28  
BEP  H12   2H1   H  0  1  N  N  N   3.905  13.649  -3.736  -0.597  -1.889   2.072  H12   BEP  29  
BEP  H21   1H2   H  0  1  N  N  N   2.529  11.668  -4.500  -1.351   0.287   1.040  H21   BEP  30  
BEP  H31   1H3   H  0  1  N  N  N   4.098  10.179  -2.260   0.942  -1.148  -0.371  H31   BEP  31  
BEP  H32   2H3   H  0  1  N  N  N   2.437  10.277  -2.401  -0.758  -1.674  -0.354  H32   BEP  32  
BEP  H41   1H4   H  0  1  N  N  N   2.821  13.248  -0.124   0.858  -1.507   4.535  H41   BEP  33  
BEP  H42   2H4   H  0  1  N  N  N   4.273  13.442  -0.961  -0.762  -2.168   4.212  H42   BEP  34  
BEP  H51   1H5   H  0  1  N  N  N   2.314  15.290  -2.175  -1.745  -0.362   5.642  H51   BEP  35  
BEP  H61   1H6   H  0  1  N  N  N   1.870  16.761  -0.172  -0.962  -1.296   7.802  H61   BEP  36  
BEP  H62   2H6   H  0  1  N  N  N   1.134  15.087   0.062  -1.209  -2.586   6.600  H62   BEP  37  
BEP  H63   3H6   H  0  1  N  N  N   2.558  15.438   0.911   0.436  -2.026   6.979  H63   BEP  38  
BEP  H71   1H7   H  0  1  N  N  N   4.007  17.021  -1.458   1.170   0.227   6.322  H71   BEP  39  
BEP  H72   2H7   H  0  1  N  N  N   4.897  15.719  -0.498   0.138   1.260   5.304  H72   BEP  40  
BEP  H73   3H7   H  0  1  N  N  N   4.855  15.549  -2.180  -0.262   1.018   7.021  H73   BEP  41  
BEP  H81   1H8   H  0  1  N  N  N   4.541  13.379  -5.528   0.043   2.863   2.087  H81   BEP  42  
BEP  H82   2H8   H  0  1  N  N  N   5.697  13.097  -4.388  -0.543   1.339   2.808  H82   BEP  43  
BEP  H91   1H9   H  0  1  N  N  N   6.622  12.900  -6.960   1.723   2.686   3.692  H91   BEP  44  
BEP  H92   2H9   H  0  1  N  N  N   7.176  11.709  -5.968   1.492   0.916   3.873  H92   BEP  45  
BEP  H101  1H10  H  0  0  N  N  N   5.149  11.302  -8.153   3.004   2.425   1.666  H101  BEP  46  
BEP  H102  2H10  H  0  0  N  N  N   5.830  10.084  -7.270   3.525   0.971   2.583  H102  BEP  47  
BEP  H111  1H11  H  0  0  N  N  N   3.520  10.028  -6.284   1.953  -0.449   1.446  H111  BEP  48  
BEP  H112  2H11  H  0  0  N  N  N   3.238  11.637  -6.556   2.440   0.657   0.126  H112  BEP  49  
BEP  H121  1H12  H  0  0  N  N  N   3.553   7.034  -3.853   0.268   1.803  -2.444  H121  BEP  50  
BEP  H122  2H12  H  0  0  N  N  N   5.044   7.895  -3.953   1.418   1.137  -1.258  H122  BEP  51  
BEP  H141  1H14  H  0  0  N  N  N   6.186   8.730  -1.998   0.068   0.832  -4.660  H141  BEP  52  
BEP  H151  1H15  H  0  0  N  N  N   6.427   8.558   0.463   1.186  -0.431  -6.453  H151  BEP  53  
BEP  H161  1H16  H  0  0  N  N  N   4.658   7.422   1.809   3.122  -1.860  -5.930  H161  BEP  54  
BEP  H171  1H17  H  0  0  N  N  N   2.558   6.652   0.701   3.940  -2.024  -3.613  H171  BEP  55  
BEP  H181  1H18  H  0  0  N  N  N   2.272   6.908  -1.754   2.826  -0.756  -1.821  H181  BEP  56  
BEP  H201  1H20  H  0  0  N  N  N   1.247  10.173  -2.743  -1.152   1.573  -3.486  H201  BEP  57  
BEP  H211  1H21  H  0  0  N  N  N  -1.145   9.537  -3.139  -3.428   1.679  -4.416  H211  BEP  58  
BEP  H221  1H22  H  0  0  N  N  N  -1.683   7.779  -4.812  -5.223   0.306  -3.442  H221  BEP  59  
BEP  H231  1H23  H  0  0  N  N  N   0.126   6.653  -6.101  -4.748  -1.176  -1.536  H231  BEP  60  
BEP  H241  1H24  H  0  0  N  N  N   2.507   7.249  -5.665  -2.474  -1.295  -0.603  H241  BEP  61  
#   #
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
BEP  C1   C2    SING  N  N   1  
BEP  C1   O1    SING  N  N   2  
BEP  C1   H11   SING  N  N   3  
BEP  C1   H12   SING  N  N   4  
BEP  C2   C3    SING  N  N   5  
BEP  C2   N2    SING  N  N   6  
BEP  C2   H21   SING  N  N   7  
BEP  C3   N3    SING  N  N   8  
BEP  C3   H31   SING  N  N   9  
BEP  C3   H32   SING  N  N  10  
BEP  O1   C4    SING  N  N  11  
BEP  N2   C8    SING  N  N  12  
BEP  N2   C11   SING  N  N  13  
BEP  N3   C12   SING  N  N  14  
BEP  N3   C19   SING  N  N  15  
BEP  C4   C5    SING  N  N  16  
BEP  C4   H41   SING  N  N  17  
BEP  C4   H42   SING  N  N  18  
BEP  C5   C6    SING  N  N  19  
BEP  C5   C7    SING  N  N  20  
BEP  C5   H51   SING  N  N  21  
BEP  C6   H61   SING  N  N  22  
BEP  C6   H62   SING  N  N  23  
BEP  C6   H63   SING  N  N  24  
BEP  C7   H71   SING  N  N  25  
BEP  C7   H72   SING  N  N  26  
BEP  C7   H73   SING  N  N  27  
BEP  C8   C9    SING  N  N  28  
BEP  C8   H81   SING  N  N  29  
BEP  C8   H82   SING  N  N  30  
BEP  C9   C10   SING  N  N  31  
BEP  C9   H91   SING  N  N  32  
BEP  C9   H92   SING  N  N  33  
BEP  C10  C11   SING  N  N  34  
BEP  C10  H101  SING  N  N  35  
BEP  C10  H102  SING  N  N  36  
BEP  C11  H111  SING  N  N  37  
BEP  C11  H112  SING  N  N  38  
BEP  C12  C13   SING  N  N  39  
BEP  C12  H121  SING  N  N  40  
BEP  C12  H122  SING  N  N  41  
BEP  C13  C14   DOUB  Y  N  42  
BEP  C13  C18   SING  Y  N  43  
BEP  C14  C15   SING  Y  N  44  
BEP  C14  H141  SING  N  N  45  
BEP  C15  C16   DOUB  Y  N  46  
BEP  C15  H151  SING  N  N  47  
BEP  C16  C17   SING  Y  N  48  
BEP  C16  H161  SING  N  N  49  
BEP  C17  C18   DOUB  Y  N  50  
BEP  C17  H171  SING  N  N  51  
BEP  C18  H181  SING  N  N  52  
BEP  C19  C20   DOUB  Y  N  53  
BEP  C19  C24   SING  Y  N  54  
BEP  C20  C21   SING  Y  N  55  
BEP  C20  H201  SING  N  N  56  
BEP  C21  C22   DOUB  Y  N  57  
BEP  C21  H211  SING  N  N  58  
BEP  C22  C23   SING  Y  N  59  
BEP  C22  H221  SING  N  N  60  
BEP  C23  C24   DOUB  Y  N  61  
BEP  C23  H231  SING  N  N  62  
BEP  C24  H241  SING  N  N  63  
#   #
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
BEP  SMILES            ACDLabs               10.04  "O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3"  
BEP  SMILES_CANONICAL  CACTVS                3.341  "CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3"  
BEP  SMILES            CACTVS                3.341  "CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3"  
BEP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3"  
BEP  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3"  
BEP  InChI             InChI                 1.03   "InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1"  
BEP  InChIKey          InChI                 1.03   UIEATEWHFDRYRU-DEOSSOPVSA-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
BEP  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-benzyl-N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline"  
BEP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BEP  "Create component"   2000-01-24  PDBJ  
BEP  "Modify descriptor"  2011-06-04  RCSB  
BEP  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BEP
_pdbx_chem_comp_synonyms.name        BEPRIDIL
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
