data_OJ5
#

_chem_comp.id                                   OJ5
_chem_comp.name                                 "4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H15 Cl N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-13
_chem_comp.pdbx_modified_date                   2020-04-24
_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                       314.770
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OJ5
_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       6YAT
_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
OJ5  N1   N1   N   0  1  Y  N  N   0.149  3.216  19.122  -4.190   0.075   0.454  N1   OJ5   1  
OJ5  C2   C1   C   0  1  Y  N  N   5.995  6.939  18.665   2.274   2.522  -1.544  C2   OJ5   2  
OJ5  N3   N2   N   0  1  N  N  N   2.087  6.783  20.090  -0.406  -1.363  -0.193  N3   OJ5   3  
OJ5  C4   C2   C   0  1  Y  N  N   4.248  5.637  17.635   0.396   1.755  -0.259  C4   OJ5   4  
OJ5  C5   C3   C   0  1  Y  N  N   3.077  4.728  17.748  -1.067   1.716  -0.021  C5   OJ5   5  
OJ5  C6   C4   C   0  1  Y  N  N   2.917  3.586  17.017  -1.892   2.780   0.136  C6   OJ5   6  
OJ5  CL   CL1  CL  0  0  N  N  N   6.715  6.868  14.741   3.701   0.224   1.398  CL   OJ5   7  
OJ5  C    C5   C   0  1  Y  N  N   5.951  6.662  16.302   2.622   1.090   0.350  C    OJ5   8  
OJ5  C15  C6   C   0  1  Y  N  N   4.799  5.906  16.387   1.261   1.058   0.584  C15  OJ5   9  
OJ5  C3   C7   C   0  1  Y  N  N   4.856  6.159  18.774   0.911   2.489  -1.326  C3   OJ5  10  
OJ5  C1   C8   C   0  1  Y  N  N   6.550  7.202  17.423   3.128   1.825  -0.708  C1   OJ5  11  
OJ5  C14  C9   C   0  1  Y  N  N   1.960  4.757  18.684  -1.906   0.516   0.091  C14  OJ5  12  
OJ5  C7   C10  C   0  1  Y  N  N   1.235  3.593  18.458  -3.216   0.975   0.314  C7   OJ5  13  
OJ5  N    N3   N   0  1  Y  N  N   1.813  2.902  17.431  -3.173   2.343   0.335  N    OJ5  14  
OJ5  C9   C11  C   0  1  Y  N  N   1.437  5.608  19.692  -1.678  -0.865   0.025  C9   OJ5  15  
OJ5  N2   N4   N   0  1  Y  N  N   0.312  5.295  20.357  -2.714  -1.684   0.177  N2   OJ5  16  
OJ5  C8   C12  C   0  1  Y  N  N  -0.247  4.114  20.030  -3.930  -1.212   0.385  C8   OJ5  17  
OJ5  C13  C13  C   0  1  N  N  N   2.297  7.847  19.107  -0.003  -2.271   0.891  C13  OJ5  18  
OJ5  C12  C14  C   0  1  N  N  N   3.260  8.864  19.662   1.429  -2.751   0.641  C12  OJ5  19  
OJ5  O    O1   O   0  1  N  N  N   2.789  9.413  20.880   1.500  -3.376  -0.644  O    OJ5  20  
OJ5  C11  C15  C   0  1  N  N  N   2.628  8.383  21.834   1.115  -2.520  -1.722  C11  OJ5  21  
OJ5  C10  C16  C   0  1  N  N  N   1.646  7.349  21.369  -0.321  -2.038  -1.496  C10  OJ5  22  
OJ5  H1   H1   H   0  1  N  N  N   6.454  7.345  19.554   2.674   3.090  -2.371  H1   OJ5  23  
OJ5  H2   H2   H   0  1  N  N  N   3.574  3.269  16.221  -1.585   3.815   0.107  H2   OJ5  24  
OJ5  H3   H3   H   0  1  N  N  N   4.330  5.527  15.491   0.868   0.495   1.417  H3   OJ5  25  
OJ5  H4   H4   H   0  1  N  N  N   4.437  5.954  19.748   0.246   3.031  -1.982  H4   OJ5  26  
OJ5  H5   H5   H   0  1  N  N  N   7.433  7.817  17.333   4.193   1.854  -0.883  H5   OJ5  27  
OJ5  H6   H6   H   0  1  N  N  N   1.482  2.040  17.048  -3.941   2.920   0.472  H6   OJ5  28  
OJ5  H7   H7   H   0  1  N  N  N  -1.141  3.856  20.578  -4.744  -1.912   0.504  H7   OJ5  29  
OJ5  H8   H8   H   0  1  N  N  N   1.337  8.335  18.885  -0.049  -1.744   1.844  H8   OJ5  30  
OJ5  H9   H9   H   0  1  N  N  N   2.711  7.416  18.184  -0.675  -3.129   0.916  H9   OJ5  31  
OJ5  H10  H10  H   0  1  N  N  N   4.230  8.378  19.841   2.109  -1.900   0.669  H10  OJ5  32  
OJ5  H11  H11  H   0  1  N  N  N   3.386  9.675  18.929   1.712  -3.469   1.411  H11  OJ5  33  
OJ5  H12  H12  H   0  1  N  N  N   3.601  7.900  22.005   1.785  -1.662  -1.763  H12  OJ5  34  
OJ5  H13  H13  H   0  1  N  N  N   2.266  8.822  22.775   1.171  -3.070  -2.662  H13  OJ5  35  
OJ5  H14  H14  H   0  1  N  N  N   0.658  7.816  21.240  -0.998  -2.892  -1.509  H14  OJ5  36  
OJ5  H15  H15  H   0  1  N  N  N   1.578  6.547  22.119  -0.599  -1.340  -2.286  H15  OJ5  37  
#   #
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
OJ5  CL   C    SING  N  N   1  
OJ5  C    C15  DOUB  Y  N   2  
OJ5  C    C1   SING  Y  N   3  
OJ5  C15  C4   SING  Y  N   4  
OJ5  C6   N    SING  Y  N   5  
OJ5  C6   C5   DOUB  Y  N   6  
OJ5  C1   C2   DOUB  Y  N   7  
OJ5  N    C7   SING  Y  N   8  
OJ5  C4   C5   SING  N  N   9  
OJ5  C4   C3   DOUB  Y  N  10  
OJ5  C5   C14  SING  Y  N  11  
OJ5  C7   C14  DOUB  Y  N  12  
OJ5  C7   N1   SING  Y  N  13  
OJ5  C2   C3   SING  Y  N  14  
OJ5  C14  C9   SING  Y  N  15  
OJ5  C13  C12  SING  N  N  16  
OJ5  C13  N3   SING  N  N  17  
OJ5  N1   C8   DOUB  Y  N  18  
OJ5  C12  O    SING  N  N  19  
OJ5  C9   N3   SING  N  N  20  
OJ5  C9   N2   DOUB  Y  N  21  
OJ5  C8   N2   SING  Y  N  22  
OJ5  N3   C10  SING  N  N  23  
OJ5  O    C11  SING  N  N  24  
OJ5  C10  C11  SING  N  N  25  
OJ5  C2   H1   SING  N  N  26  
OJ5  C6   H2   SING  N  N  27  
OJ5  C15  H3   SING  N  N  28  
OJ5  C3   H4   SING  N  N  29  
OJ5  C1   H5   SING  N  N  30  
OJ5  N    H6   SING  N  N  31  
OJ5  C8   H7   SING  N  N  32  
OJ5  C13  H8   SING  N  N  33  
OJ5  C13  H9   SING  N  N  34  
OJ5  C12  H10  SING  N  N  35  
OJ5  C12  H11  SING  N  N  36  
OJ5  C11  H12  SING  N  N  37  
OJ5  C11  H13  SING  N  N  38  
OJ5  C10  H14  SING  N  N  39  
OJ5  C10  H15  SING  N  N  40  
#   #
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
OJ5  InChI             InChI                 1.03   "InChI=1S/C16H15ClN4O/c17-12-3-1-2-11(8-12)13-9-18-15-14(13)16(20-10-19-15)21-4-6-22-7-5-21/h1-3,8-10H,4-7H2,(H,18,19,20)"  
OJ5  InChIKey          InChI                 1.03   ONFLVQULIQDDSN-UHFFFAOYSA-N  
OJ5  SMILES_CANONICAL  CACTVS                3.385  "Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23"  
OJ5  SMILES            CACTVS                3.385  "Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23"  
OJ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Cl)c2c[nH]c3c2c(ncn3)N4CCOCC4"  
OJ5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Cl)c2c[nH]c3c2c(ncn3)N4CCOCC4"  
#
_pdbx_chem_comp_identifier.comp_id          OJ5
_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-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OJ5  "Create component"  2020-03-13  PDBE  
OJ5  "Initial release"   2020-04-29  RCSB  
##
