data_G5T
#

_chem_comp.id                                   G5T
_chem_comp.name                                 "3-(6-morpholin-4-ylpyridin-2-yl)phenol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H16 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-29
_chem_comp.pdbx_modified_date                   2019-09-06
_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                       256.300
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G5T
_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       6HI1
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
G5T  C10  C1   C  0  1  Y  N  N   -8.654  -32.008  22.802  -0.422   3.124  -0.195  C10  G5T   1  
G5T  C15  C2   C  0  1  N  N  N   -7.231  -28.253  25.577  -3.508   0.453   0.677  C15  G5T   2  
G5T  O01  O1   O  0  1  N  N  N  -13.445  -27.251  25.450   3.621  -2.909  -0.093  O01  G5T   3  
G5T  C02  C3   C  0  1  Y  N  N  -13.034  -28.089  24.466   3.527  -1.558   0.023  C02  G5T   4  
G5T  C03  C4   C  0  1  Y  N  N  -13.895  -28.200  23.370   4.669  -0.799   0.240  C03  G5T   5  
G5T  C04  C5   C  0  1  Y  N  N  -13.528  -29.036  22.330   4.579   0.576   0.352  C04  G5T   6  
G5T  C05  C6   C  0  1  Y  N  N  -12.308  -29.706  22.349   3.353   1.202   0.249  C05  G5T   7  
G5T  C06  C7   C  0  1  Y  N  N  -11.463  -29.585  23.446   2.202   0.447   0.031  C06  G5T   8  
G5T  C07  C8   C  0  1  Y  N  N  -11.832  -28.792  24.529   2.293  -0.938  -0.082  C07  G5T   9  
G5T  C08  C9   C  0  1  Y  N  N  -10.155  -30.258  23.454   0.883   1.117  -0.079  C08  G5T  10  
G5T  C09  C10  C  0  1  Y  N  N   -9.926  -31.446  22.749   0.814   2.507  -0.085  C09  G5T  11  
G5T  C11  C11  C  0  1  Y  N  N   -7.659  -31.413  23.557  -1.552   2.330  -0.295  C11  G5T  12  
G5T  C12  C12  C  0  1  Y  N  N   -7.981  -30.241  24.283  -1.414   0.945  -0.288  C12  G5T  13  
G5T  N13  N1   N  0  1  Y  N  N   -9.207  -29.634  24.195  -0.220   0.386  -0.187  N13  G5T  14  
G5T  N14  N2   N  0  1  N  N  N   -7.095  -29.684  25.222  -2.544   0.141  -0.388  N14  G5T  15  
G5T  C16  C13  C  0  1  N  N  N   -6.569  -28.048  26.948  -4.759  -0.411   0.494  C16  G5T  16  
G5T  O17  O2   O  0  1  N  N  N   -5.229  -28.460  26.902  -4.382  -1.791   0.491  O17  G5T  17  
G5T  C18  C14  C  0  1  N  N  N   -5.100  -29.826  26.623  -3.445  -2.129  -0.534  C18  G5T  18  
G5T  C19  C15  C  0  1  N  N  N   -5.700  -30.154  25.240  -2.181  -1.283  -0.362  C19  G5T  19  
G5T  H26  H1   H  0  1  N  N  N   -8.443  -32.913  22.251  -0.503   4.201  -0.197  H26  G5T  20  
G5T  H29  H2   H  0  1  N  N  N   -6.729  -27.630  24.822  -3.059   0.242   1.648  H29  G5T  21  
G5T  H28  H3   H  0  1  N  N  N   -8.295  -27.979  25.630  -3.782   1.506   0.624  H28  G5T  22  
G5T  H20  H4   H  0  1  N  N  N  -12.800  -27.241  26.148   3.764  -3.217  -0.998  H20  G5T  23  
G5T  H21  H5   H  0  1  N  N  N  -14.822  -27.648  23.336   5.630  -1.284   0.321  H21  G5T  24  
G5T  H22  H6   H  0  1  N  N  N  -14.197  -29.170  21.493   5.470   1.162   0.521  H22  G5T  25  
G5T  H23  H7   H  0  1  N  N  N  -12.018  -30.321  21.510   3.286   2.276   0.338  H23  G5T  26  
G5T  H24  H8   H  0  1  N  N  N  -11.199  -28.723  25.401   1.404  -1.526  -0.255  H24  G5T  27  
G5T  H25  H9   H  0  1  N  N  N  -10.715  -31.914  22.179   1.715   3.099  -0.006  H25  G5T  28  
G5T  H27  H10  H  0  1  N  N  N   -6.664  -31.831  23.592  -2.530   2.781  -0.377  H27  G5T  29  
G5T  H31  H11  H  0  1  N  N  N   -6.613  -26.983  27.218  -5.452  -0.225   1.314  H31  G5T  30  
G5T  H30  H12  H  0  1  N  N  N   -7.106  -28.640  27.704  -5.238  -0.162  -0.452  H30  G5T  31  
G5T  H32  H13  H  0  1  N  N  N   -5.630  -30.405  27.394  -3.188  -3.186  -0.459  H32  G5T  32  
G5T  H33  H14  H  0  1  N  N  N   -4.034  -30.098  26.629  -3.886  -1.931  -1.511  H33  G5T  33  
G5T  H34  H15  H  0  1  N  N  N   -5.671  -31.240  25.069  -1.486  -1.496  -1.174  H34  G5T  34  
G5T  H35  H16  H  0  1  N  N  N   -5.125  -29.643  24.454  -1.710  -1.521   0.592  H35  G5T  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
G5T  C04  C05  DOUB  Y  N   1  
G5T  C04  C03  SING  Y  N   2  
G5T  C05  C06  SING  Y  N   3  
G5T  C09  C10  DOUB  Y  N   4  
G5T  C09  C08  SING  Y  N   5  
G5T  C10  C11  SING  Y  N   6  
G5T  C03  C02  DOUB  Y  N   7  
G5T  C06  C08  SING  N  N   8  
G5T  C06  C07  DOUB  Y  N   9  
G5T  C08  N13  DOUB  Y  N  10  
G5T  C11  C12  DOUB  Y  N  11  
G5T  N13  C12  SING  Y  N  12  
G5T  C12  N14  SING  N  N  13  
G5T  C02  C07  SING  Y  N  14  
G5T  C02  O01  SING  N  N  15  
G5T  N14  C19  SING  N  N  16  
G5T  N14  C15  SING  N  N  17  
G5T  C19  C18  SING  N  N  18  
G5T  C15  C16  SING  N  N  19  
G5T  C18  O17  SING  N  N  20  
G5T  O17  C16  SING  N  N  21  
G5T  C10  H26  SING  N  N  22  
G5T  C15  H29  SING  N  N  23  
G5T  C15  H28  SING  N  N  24  
G5T  O01  H20  SING  N  N  25  
G5T  C03  H21  SING  N  N  26  
G5T  C04  H22  SING  N  N  27  
G5T  C05  H23  SING  N  N  28  
G5T  C07  H24  SING  N  N  29  
G5T  C09  H25  SING  N  N  30  
G5T  C11  H27  SING  N  N  31  
G5T  C16  H31  SING  N  N  32  
G5T  C16  H30  SING  N  N  33  
G5T  C18  H32  SING  N  N  34  
G5T  C18  H33  SING  N  N  35  
G5T  C19  H34  SING  N  N  36  
G5T  C19  H35  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
G5T  InChI             InChI                 1.03   "InChI=1S/C15H16N2O2/c18-13-4-1-3-12(11-13)14-5-2-6-15(16-14)17-7-9-19-10-8-17/h1-6,11,18H,7-10H2"  
G5T  InChIKey          InChI                 1.03   HHRAPFSCLJQTTE-UHFFFAOYSA-N  
G5T  SMILES_CANONICAL  CACTVS                3.385  "Oc1cccc(c1)c2cccc(n2)N3CCOCC3"  
G5T  SMILES            CACTVS                3.385  "Oc1cccc(c1)c2cccc(n2)N3CCOCC3"  
G5T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)O)c2cccc(n2)N3CCOCC3"  
G5T  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)O)c2cccc(n2)N3CCOCC3"  
#
_pdbx_chem_comp_identifier.comp_id          G5T
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "3-(6-morpholin-4-ylpyridin-2-yl)phenol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G5T  "Create component"  2018-08-29  EBI   
G5T  "Initial release"   2019-09-11  RCSB  
##
