data_TB5
#

_chem_comp.id                                   TB5
_chem_comp.name                                 "4-(4-pyrrol-1-ylphenyl)morpholine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H16 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-[4-(1H-pyrrol-1-yl)phenyl]morpholine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-20
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       228.290
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TB5
_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       7BCC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
TB5  C10  C1   C  0  1  Y  N  N   3.994  -4.709   6.670   0.215   1.270   0.429  C10  TB5   1  
TB5  N12  N1   N  0  1  N  N  N   5.647  -5.842   8.115   2.349   0.142   0.403  N12  TB5   2  
TB5  C13  C2   C  0  1  N  N  N   6.221  -4.579   8.597   2.930  -1.196   0.221  C13  TB5   3  
TB5  C17  C3   C  0  1  N  N  N   5.896  -6.906   9.100   2.930   1.096  -0.554  C17  TB5   4  
TB5  C01  C4   C  0  1  Y  N  N  -1.064  -5.053   4.567  -5.308   0.618  -0.070  C01  TB5   5  
TB5  C02  C5   C  0  1  Y  N  N  -1.316  -6.337   5.023  -5.251  -0.772  -0.293  C02  TB5   6  
TB5  C03  C6   C  0  1  Y  N  N  -0.192  -6.734   5.731  -3.952  -1.133  -0.263  C03  TB5   7  
TB5  C05  C7   C  0  1  Y  N  N   0.211  -4.731   4.991  -4.041   1.055   0.089  C05  TB5   8  
TB5  C06  C8   C  0  1  Y  N  N   1.891  -5.763   6.215  -1.804   0.025   0.075  C06  TB5   9  
TB5  C07  C9   C  0  1  Y  N  N   2.248  -6.847   6.989  -1.063  -1.141  -0.065  C07  TB5  10  
TB5  C08  C10  C  0  1  Y  N  N   3.486  -6.866   7.607   0.313  -1.102   0.036  C08  TB5  11  
TB5  C09  C11  C  0  1  Y  N  N   4.359  -5.804   7.447   0.956   0.103   0.289  C09  TB5  12  
TB5  C11  C12  C  0  1  Y  N  N   2.755  -4.686   6.048  -1.161   1.230   0.322  C11  TB5  13  
TB5  C14  C13  C  0  1  N  N  N   7.507  -4.706   9.422   4.447  -1.118   0.412  C14  TB5  14  
TB5  C16  C14  C  0  1  N  N  N   6.319  -6.410  10.481   4.446   1.151  -0.355  C16  TB5  15  
TB5  N04  N2   N  0  1  Y  N  N   0.700  -5.756   5.657  -3.203  -0.016  -0.029  N04  TB5  16  
TB5  O15  O1   O  0  1  N  N  N   7.491  -5.677  10.416   4.990  -0.164  -0.504  O15  TB5  17  
TB5  H1   H1   H  0  1  N  N  N   4.674  -3.879   6.552   0.715   2.207   0.626  H1   TB5  18  
TB5  H2   H2   H  0  1  N  N  N   6.442  -3.952   7.721   2.505  -1.880   0.956  H2   TB5  19  
TB5  H3   H3   H  0  1  N  N  N   5.466  -4.081   9.223   2.708  -1.556  -0.783  H3   TB5  20  
TB5  H4   H4   H  0  1  N  N  N   4.971  -7.491   9.214   2.707   0.772  -1.571  H4   TB5  21  
TB5  H5   H5   H  0  1  N  N  N   6.694  -7.555   8.710   2.504   2.085  -0.385  H5   TB5  22  
TB5  H6   H6   H  0  1  N  N  N  -1.732  -4.428   3.994  -6.201   1.224  -0.036  H6   TB5  23  
TB5  H7   H7   H  0  1  N  N  N  -2.213  -6.916   4.859  -6.093  -1.427  -0.458  H7   TB5  24  
TB5  H8   H8   H  0  1  N  N  N  -0.066  -7.673   6.250  -3.570  -2.134  -0.400  H8   TB5  25  
TB5  H9   H9   H  0  1  N  N  N   0.720  -3.797   4.807  -3.742   2.076   0.276  H9   TB5  26  
TB5  H10  H10  H  0  1  N  N  N   1.566  -7.675   7.112  -1.564  -2.079  -0.257  H10  TB5  27  
TB5  H11  H11  H  0  1  N  N  N   3.772  -7.711   8.215   0.889  -2.009  -0.072  H11  TB5  28  
TB5  H12  H12  H  0  1  N  N  N   2.464  -3.841   5.441  -1.737   2.137   0.431  H12  TB5  29  
TB5  H13  H13  H  0  1  N  N  N   8.330  -4.943   8.731   4.670  -0.810   1.434  H13  TB5  30  
TB5  H14  H14  H  0  1  N  N  N   7.699  -3.735   9.901   4.888  -2.097   0.223  H14  TB5  31  
TB5  H15  H15  H  0  1  N  N  N   5.521  -5.774  10.893   4.888   1.813  -1.100  H15  TB5  32  
TB5  H16  H16  H  0  1  N  N  N   6.475  -7.276  11.141   4.669   1.526   0.644  H16  TB5  33  
#   #
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
TB5  C01  C05  DOUB  Y  N   1  
TB5  C01  C02  SING  Y  N   2  
TB5  C05  N04  SING  Y  N   3  
TB5  C02  C03  DOUB  Y  N   4  
TB5  N04  C03  SING  Y  N   5  
TB5  N04  C06  SING  N  N   6  
TB5  C11  C06  DOUB  Y  N   7  
TB5  C11  C10  SING  Y  N   8  
TB5  C06  C07  SING  Y  N   9  
TB5  C10  C09  DOUB  Y  N  10  
TB5  C07  C08  DOUB  Y  N  11  
TB5  C09  C08  SING  Y  N  12  
TB5  C09  N12  SING  N  N  13  
TB5  N12  C13  SING  N  N  14  
TB5  N12  C17  SING  N  N  15  
TB5  C13  C14  SING  N  N  16  
TB5  C17  C16  SING  N  N  17  
TB5  C14  O15  SING  N  N  18  
TB5  O15  C16  SING  N  N  19  
TB5  C10  H1   SING  N  N  20  
TB5  C13  H2   SING  N  N  21  
TB5  C13  H3   SING  N  N  22  
TB5  C17  H4   SING  N  N  23  
TB5  C17  H5   SING  N  N  24  
TB5  C01  H6   SING  N  N  25  
TB5  C02  H7   SING  N  N  26  
TB5  C03  H8   SING  N  N  27  
TB5  C05  H9   SING  N  N  28  
TB5  C07  H10  SING  N  N  29  
TB5  C08  H11  SING  N  N  30  
TB5  C11  H12  SING  N  N  31  
TB5  C14  H13  SING  N  N  32  
TB5  C14  H14  SING  N  N  33  
TB5  C16  H15  SING  N  N  34  
TB5  C16  H16  SING  N  N  35  
#   #
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
TB5  InChI             InChI                 1.03   "InChI=1S/C14H16N2O/c1-2-8-15(7-1)13-3-5-14(6-4-13)16-9-11-17-12-10-16/h1-8H,9-12H2"  
TB5  InChIKey          InChI                 1.03   VJGOAQUQJGASLY-UHFFFAOYSA-N  
TB5  SMILES_CANONICAL  CACTVS                3.385  "C1CN(CCO1)c2ccc(cc2)n3cccc3"  
TB5  SMILES            CACTVS                3.385  "C1CN(CCO1)c2ccc(cc2)n3cccc3"  
TB5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccn(c1)c2ccc(cc2)N3CCOCC3"  
TB5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccn(c1)c2ccc(cc2)N3CCOCC3"  
#
_pdbx_chem_comp_identifier.comp_id          TB5
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "4-(4-pyrrol-1-ylphenyl)morpholine"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  TB5  "4-[4-(1H-pyrrol-1-yl)phenyl]morpholine"  PUBCHEM  ?  
2  TB5  882019                                    PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TB5  "Create component"  2020-12-20  PDBE  
TB5  "Initial release"   2022-01-12  RCSB  
##
