data_9IS
# 
_chem_comp.id                                    9IS 
_chem_comp.name                                  "~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-12 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        332.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9IS 
_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        7Q90 
_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 
9IS N1  N1  N 0 1 Y N N 25.211 -29.934 44.444 -6.734 0.998  -0.421 N1  9IS 1  
9IS C2  C1  C 0 1 Y N N 18.164 -23.669 35.959 6.053  -0.689 -0.267 C2  9IS 2  
9IS N3  N2  N 0 1 Y N N 22.764 -26.842 43.469 -3.203 -0.960 -0.801 N3  9IS 3  
9IS C4  C2  C 0 1 Y N N 19.249 -21.888 37.136 4.546  1.181  -0.205 C4  9IS 4  
9IS C5  C3  C 0 1 Y N N 19.137 -22.588 38.310 3.489  0.322  0.026  C5  9IS 5  
9IS C6  C4  C 0 1 Y N N 18.549 -23.834 38.310 3.712  -1.045 0.111  C6  9IS 6  
9IS C   C5  C 0 1 N N N 18.581 -22.239 33.593 6.567  2.918  -0.655 C   9IS 7  
9IS O   O1  O 0 1 N N N 18.876 -21.634 34.855 6.870  1.524  -0.579 O   9IS 8  
9IS C1  C6  C 0 1 Y N N 18.750 -22.418 35.967 5.830  0.678  -0.352 C1  9IS 9  
9IS C3  C7  C 0 1 Y N N 18.080 -24.389 37.130 4.997  -1.548 -0.036 C3  9IS 10 
9IS O1  O2  O 0 1 N N N 18.387 -24.461 39.528 2.672  -1.890 0.338  O1  9IS 11 
9IS C7  C8  C 0 1 Y N N 19.412 -25.228 40.032 1.435  -1.351 0.503  C7  9IS 12 
9IS C18 C9  C 0 1 Y N N 19.287 -25.681 41.322 0.652  -1.061 -0.606 C18 9IS 13 
9IS C17 C10 C 0 1 Y N N 20.208 -26.584 41.831 -0.604 -0.514 -0.440 C17 9IS 14 
9IS C10 C11 C 0 1 Y N N 21.206 -27.102 41.018 -1.084 -0.253 0.837  C10 9IS 15 
9IS C9  C12 C 0 1 Y N N 21.336 -26.626 39.724 -0.301 -0.543 1.946  C9  9IS 16 
9IS C8  C13 C 0 1 Y N N 20.455 -25.670 39.233 0.954  -1.096 1.779  C8  9IS 17 
9IS N   N3  N 0 1 N N N 22.183 -27.964 41.507 -2.358 0.303  1.006  N   9IS 18 
9IS C11 C14 C 0 1 Y N N 22.864 -27.939 42.685 -3.379 -0.028 0.132  C11 9IS 19 
9IS C16 C15 C 0 1 Y N N 23.452 -26.847 44.621 -4.172 -1.273 -1.642 C16 9IS 20 
9IS N2  N4  N 0 1 Y N N 24.276 -27.785 45.100 -5.357 -0.703 -1.606 N2  9IS 21 
9IS C13 C16 C 0 1 Y N N 24.394 -28.852 44.260 -5.631 0.239  -0.705 C13 9IS 22 
9IS C14 C17 C 0 1 Y N N 25.085 -30.758 43.347 -6.467 1.839  0.628  C14 9IS 23 
9IS C15 C18 C 0 1 Y N N 24.181 -30.242 42.469 -5.207 1.651  1.054  C15 9IS 24 
9IS C12 C19 C 0 1 Y N N 23.722 -29.013 43.035 -4.626 0.611  0.207  C12 9IS 25 
9IS H1  H1  H 0 1 N N N 25.798 -30.098 45.237 -7.578 0.951  -0.896 H1  9IS 26 
9IS H2  H2  H 0 1 N N N 17.774 -24.080 35.040 7.052  -1.081 -0.385 H2  9IS 27 
9IS H3  H3  H 0 1 N N N 19.729 -20.920 37.128 4.372  2.245  -0.271 H3  9IS 28 
9IS H4  H4  H 0 1 N N N 19.508 -22.164 39.231 2.489  0.714  0.141  H4  9IS 29 
9IS H5  H5  H 0 1 N N N 18.722 -21.501 32.790 5.864  3.094  -1.468 H5  9IS 30 
9IS H6  H6  H 0 1 N N N 19.255 -23.093 33.429 6.124  3.245  0.286  H6  9IS 31 
9IS H7  H7  H 0 1 N N N 17.538 -22.589 33.589 7.483  3.479  -0.839 H7  9IS 32 
9IS H8  H8  H 0 1 N N N 17.651 -25.380 37.129 5.170  -2.612 0.030  H8  9IS 33 
9IS H9  H9  H 0 1 N N N 18.472 -25.334 41.940 1.026  -1.264 -1.599 H9  9IS 34 
9IS H10 H10 H 0 1 N N N 20.148 -26.886 42.866 -1.213 -0.288 -1.303 H10 9IS 35 
9IS H11 H11 H 0 1 N N N 22.128 -27.000 39.092 -0.673 -0.340 2.939  H11 9IS 36 
9IS H12 H12 H 0 1 N N N 20.582 -25.274 38.236 1.563  -1.322 2.641  H12 9IS 37 
9IS H13 H13 H 0 1 N N N 22.422 -28.720 40.898 -2.525 0.919  1.736  H13 9IS 38 
9IS H14 H14 H 0 1 N N N 23.323 -25.976 45.246 -3.987 -2.036 -2.384 H14 9IS 39 
9IS H15 H15 H 0 1 N N N 25.626 -31.682 43.204 -7.166 2.547  1.049  H15 9IS 40 
9IS H16 H16 H 0 1 N N N 23.872 -30.676 41.530 -4.719 2.168  1.867  H16 9IS 41 
# 
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 
9IS C   O   SING N N 1  
9IS O   C1  SING N N 2  
9IS C2  C1  DOUB Y N 3  
9IS C2  C3  SING Y N 4  
9IS C1  C4  SING Y N 5  
9IS C3  C6  DOUB Y N 6  
9IS C4  C5  DOUB Y N 7  
9IS C5  C6  SING Y N 8  
9IS C6  O1  SING N N 9  
9IS C8  C9  DOUB Y N 10 
9IS C8  C7  SING Y N 11 
9IS O1  C7  SING N N 12 
9IS C9  C10 SING Y N 13 
9IS C7  C18 DOUB Y N 14 
9IS C10 N   SING N N 15 
9IS C10 C17 DOUB Y N 16 
9IS C18 C17 SING Y N 17 
9IS N   C11 SING N N 18 
9IS C15 C12 SING Y N 19 
9IS C15 C14 DOUB Y N 20 
9IS C11 C12 DOUB Y N 21 
9IS C11 N3  SING Y N 22 
9IS C12 C13 SING Y N 23 
9IS C14 N1  SING Y N 24 
9IS N3  C16 DOUB Y N 25 
9IS C13 N1  SING Y N 26 
9IS C13 N2  DOUB Y N 27 
9IS C16 N2  SING Y N 28 
9IS N1  H1  SING N N 29 
9IS C2  H2  SING N N 30 
9IS C4  H3  SING N N 31 
9IS C5  H4  SING N N 32 
9IS C   H5  SING N N 33 
9IS C   H6  SING N N 34 
9IS C   H7  SING N N 35 
9IS C3  H8  SING N N 36 
9IS C18 H9  SING N N 37 
9IS C17 H10 SING N N 38 
9IS C9  H11 SING N N 39 
9IS C8  H12 SING N N 40 
9IS N   H13 SING N N 41 
9IS C16 H14 SING N N 42 
9IS C14 H15 SING N N 43 
9IS C15 H16 SING N N 44 
# 
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 
9IS InChI            InChI                1.06  "InChI=1S/C19H16N4O2/c1-24-14-6-8-16(9-7-14)25-15-4-2-13(3-5-15)23-19-17-10-11-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)" 
9IS InChIKey         InChI                1.06  BDYNACMDWPBSRV-UHFFFAOYSA-N                                                                                                      
9IS SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1"                                                                                       
9IS SMILES           CACTVS               3.385 "COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1"                                                                                       
9IS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3"                                                                                       
9IS SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           9IS 
_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        "~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-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 
9IS "Create component"  2021-11-12 PDBE 
9IS "Initial release"   2022-03-09 RCSB 
9IS "Modify descriptor" 2022-08-22 RCSB 
# 
