data_QGB
#

_chem_comp.id                                   QGB
_chem_comp.name                                 "5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H27 Cl N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-16
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       390.910
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QGB
_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       6ZE8
_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
QGB  C25  C1   C   0  1  Y  N  N   6.927  -12.083   -6.483  -3.681  -2.643  -0.090  C25  QGB   1  
QGB  C14  C2   C   0  1  Y  N  N  12.355   -3.685   -8.803   4.857  -0.513  -0.175  C14  QGB   2  
QGB  C20  C3   C   0  1  N  N  N   7.807   -8.390   -7.352  -1.734   0.500   0.677  C20  QGB   3  
QGB  C21  C4   C   0  1  Y  N  N   7.714   -9.965   -7.442  -2.879  -0.460   0.482  C21  QGB   4  
QGB  C22  C5   C   0  1  Y  N  N   8.367  -10.716   -8.466  -4.178  -0.039   0.697  C22  QGB   5  
QGB  C23  C6   C   0  1  Y  N  N   8.283  -12.112   -8.484  -5.228  -0.922   0.531  C23  QGB   6  
QGB  C10  C7   C   0  1  N  N  N  11.070   -5.742   -9.072   2.561  -0.728  -0.630  C10  QGB   7  
QGB  C12  C8   C   0  1  N  N  N  10.051   -3.817   -7.948   3.423   1.194   0.569  C12  QGB   8  
QGB  C01  C9   C   0  1  N  N  N   4.063   -5.696   -6.680  -1.900   5.003   0.861  C01  QGB   9  
QGB  C02  C10  C   0  1  N  N  S   5.005   -6.239   -7.785  -1.563   3.890  -0.132  C02  QGB  10  
QGB  C04  C11  C   0  1  N  N  N   5.744   -8.147   -8.845  -2.482   1.958  -1.211  C04  QGB  11  
QGB  C05  C12  C   0  1  N  N  S   7.205   -7.684   -8.647  -1.335   1.098  -0.674  C05  QGB  12  
QGB  C07  C13  C   0  1  N  N  N   6.440   -5.740   -7.592  -0.407   3.049   0.416  C07  QGB  13  
QGB  C08  C14  C   0  1  N  N  N   8.609   -5.878   -8.379   1.004   1.134  -0.045  C08  QGB  14  
QGB  C09  C15  C   0  1  N  N  N   9.645   -6.222   -9.436   1.334   0.063  -1.088  C09  QGB  15  
QGB  C13  C16  C   0  1  N  N  N   8.624   -4.353   -8.237   2.222   2.042   0.146  C13  QGB  16  
QGB  C17  C17  C   0  1  Y  N  N  14.382   -3.152   -9.302   6.230  -2.145   0.225  C17  QGB  17  
QGB  C24  C18  C   0  1  Y  N  N   7.589  -12.800   -7.484  -4.980  -2.223   0.131  C24  QGB  18  
QGB  C26  C19  C   0  1  Y  N  N   7.019  -10.685   -6.450  -2.631  -1.762   0.089  C26  QGB  19  
QGB  N06  N1   N   0  1  N  N  N   7.330   -6.261   -8.572  -0.138   1.935  -0.506  N06  QGB  20  
QGB  N11  N2   N   0  1  N  N  N  11.066   -4.279   -8.915   3.699   0.185  -0.462  N11  QGB  21  
QGB  N15  N3   N   0  1  Y  N  N  12.782   -2.919   -7.768   6.077   0.024   0.037  N15  QGB  22  
QGB  N16  N4   N   0  1  Y  N  N  14.046   -2.571   -8.102   6.946  -1.048   0.293  N16  QGB  23  
QGB  N18  N5   N   0  1  Y  N  N  13.341   -3.861   -9.725   4.963  -1.820  -0.053  N18  QGB  24  
QGB  N19  N6   N   0  1  N  N  N  15.608   -3.052   -9.964   6.712  -3.441   0.417  N19  QGB  25  
QGB  O03  O1   O   0  1  N  N  N   4.917   -7.640   -7.849  -2.708   3.053  -0.319  O03  QGB  26  
QGB  CL1  CL1  CL  0  0  N  N  N   7.474  -14.532   -7.542  -6.300  -3.329  -0.093  CL1  QGB  27  
QGB  H1   H1   H   0  1  N  N  N   6.346  -12.605   -5.737  -3.486  -3.660  -0.397  H1   QGB  28  
QGB  H2   H2   H   0  1  N  N  N   8.863   -8.102   -7.248  -2.040   1.299   1.352  H2   QGB  29  
QGB  H3   H3   H   0  1  N  N  N   7.246   -8.051   -6.469  -0.884  -0.031   1.105  H3   QGB  30  
QGB  H4   H4   H   0  1  N  N  N   8.930  -10.203   -9.232  -4.372   0.978   1.005  H4   QGB  31  
QGB  H5   H5   H   0  1  N  N  N   8.760  -12.665   -9.280  -6.243  -0.593   0.699  H5   QGB  32  
QGB  H6   H6   H   0  1  N  N  N  11.386   -6.212   -8.129   2.345  -1.216   0.320  H6   QGB  33  
QGB  H7   H7   H   0  1  N  N  N  11.768   -6.023   -9.874   2.808  -1.481  -1.378  H7   QGB  34  
QGB  H8   H8   H   0  1  N  N  N  10.351   -4.151   -6.944   4.296   1.836   0.692  H8   QGB  35  
QGB  H9   H9   H   0  1  N  N  N  10.021   -2.718   -7.975   3.202   0.696   1.513  H9   QGB  36  
QGB  H10  H10  H   0  1  N  N  N   4.140   -4.599   -6.638  -1.026   5.638   1.006  H10  QGB  37  
QGB  H11  H11  H   0  1  N  N  N   3.026   -5.983   -6.909  -2.723   5.602   0.471  H11  QGB  38  
QGB  H12  H12  H   0  1  N  N  N   4.355   -6.121   -5.708  -2.191   4.563   1.815  H12  QGB  39  
QGB  H13  H13  H   0  1  N  N  N   4.647   -5.823   -8.738  -1.273   4.329  -1.087  H13  QGB  40  
QGB  H14  H14  H   0  1  N  N  N   5.385   -7.794   -9.823  -2.219   2.341  -2.197  H14  QGB  41  
QGB  H15  H15  H   0  1  N  N  N   5.709   -9.246   -8.816  -3.387   1.355  -1.283  H15  QGB  42  
QGB  H16  H16  H   0  1  N  N  N   7.785   -8.047   -9.508  -1.121   0.295  -1.379  H16  QGB  43  
QGB  H17  H17  H   0  1  N  N  N   6.791   -6.049   -6.596   0.485   3.670   0.506  H17  QGB  44  
QGB  H18  H18  H   0  1  N  N  N   6.444   -4.642   -7.658  -0.676   2.654   1.396  H18  QGB  45  
QGB  H19  H19  H   0  1  N  N  N   8.972   -6.291   -7.426   0.754   0.655   0.902  H19  QGB  46  
QGB  H20  H20  H   0  1  N  N  N   9.348   -5.749  -10.384   1.546   0.541  -2.045  H20  QGB  47  
QGB  H21  H21  H   0  1  N  N  N   9.666   -7.314   -9.563   0.486  -0.612  -1.198  H21  QGB  48  
QGB  H22  H22  H   0  1  N  N  N   8.257   -3.904   -9.172   2.007   2.780   0.919  H22  QGB  49  
QGB  H23  H23  H   0  1  N  N  N   7.961   -4.066   -7.408   2.447   2.551  -0.791  H23  QGB  50  
QGB  H24  H24  H   0  1  N  N  N   6.545  -10.146   -5.643  -1.615  -2.091  -0.079  H24  QGB  51  
QGB  H26  H26  H   0  1  N  N  N  12.276   -2.668   -6.943   6.307   0.966   0.016  H26  QGB  52  
QGB  H27  H27  H   0  1  N  N  N  15.580   -3.595  -10.803   7.649  -3.585   0.620  H27  QGB  53  
QGB  H28  H28  H   0  1  N  N  N  15.786   -2.095  -10.193   6.109  -4.197   0.347  H28  QGB  54  
#   #
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
QGB  N19  C17  SING  N  N   1  
QGB  N18  C17  SING  Y  N   2  
QGB  N18  C14  DOUB  Y  N   3  
QGB  C09  C10  SING  N  N   4  
QGB  C09  C08  SING  N  N   5  
QGB  C17  N16  DOUB  Y  N   6  
QGB  C10  N11  SING  N  N   7  
QGB  N11  C14  SING  N  N   8  
QGB  N11  C12  SING  N  N   9  
QGB  C04  C05  SING  N  N  10  
QGB  C04  O03  SING  N  N  11  
QGB  C14  N15  SING  Y  N  12  
QGB  C05  N06  SING  N  N  13  
QGB  C05  C20  SING  N  N  14  
QGB  N06  C08  SING  N  N  15  
QGB  N06  C07  SING  N  N  16  
QGB  C23  C22  DOUB  Y  N  17  
QGB  C23  C24  SING  Y  N  18  
QGB  C22  C21  SING  Y  N  19  
QGB  C08  C13  SING  N  N  20  
QGB  C13  C12  SING  N  N  21  
QGB  N16  N15  SING  Y  N  22  
QGB  O03  C02  SING  N  N  23  
QGB  C02  C07  SING  N  N  24  
QGB  C02  C01  SING  N  N  25  
QGB  CL1  C24  SING  N  N  26  
QGB  C24  C25  DOUB  Y  N  27  
QGB  C21  C20  SING  N  N  28  
QGB  C21  C26  DOUB  Y  N  29  
QGB  C25  C26  SING  Y  N  30  
QGB  C25  H1   SING  N  N  31  
QGB  C20  H2   SING  N  N  32  
QGB  C20  H3   SING  N  N  33  
QGB  C22  H4   SING  N  N  34  
QGB  C23  H5   SING  N  N  35  
QGB  C10  H6   SING  N  N  36  
QGB  C10  H7   SING  N  N  37  
QGB  C12  H8   SING  N  N  38  
QGB  C12  H9   SING  N  N  39  
QGB  C01  H10  SING  N  N  40  
QGB  C01  H11  SING  N  N  41  
QGB  C01  H12  SING  N  N  42  
QGB  C02  H13  SING  N  N  43  
QGB  C04  H14  SING  N  N  44  
QGB  C04  H15  SING  N  N  45  
QGB  C05  H16  SING  N  N  46  
QGB  C07  H17  SING  N  N  47  
QGB  C07  H18  SING  N  N  48  
QGB  C08  H19  SING  N  N  49  
QGB  C09  H20  SING  N  N  50  
QGB  C09  H21  SING  N  N  51  
QGB  C13  H22  SING  N  N  52  
QGB  C13  H23  SING  N  N  53  
QGB  C26  H24  SING  N  N  54  
QGB  N15  H26  SING  N  N  55  
QGB  N19  H27  SING  N  N  56  
QGB  N19  H28  SING  N  N  57  
#   #
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
QGB  InChI             InChI                 1.03   "InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1"  
QGB  InChIKey          InChI                 1.03   STWVLEKJQQRGMO-GUYCJALGSA-N  
QGB  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[C@H](CO1)Cc4ccc(Cl)cc4"  
QGB  SMILES            CACTVS                3.385  "C[CH]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(Cl)cc4"  
QGB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N"  
QGB  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CN(C(CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N"  
#
_pdbx_chem_comp_identifier.comp_id          QGB
_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       "5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QGB  "Create component"  2020-06-16  PDBE  
QGB  "Initial release"   2020-11-11  RCSB  
QGB  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     QGB
_pdbx_chem_comp_synonyms.name        "5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
