data_7QF
# 
_chem_comp.id                                    7QF 
_chem_comp.name                                  "2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-19 
_chem_comp.pdbx_modified_date                    2023-05-15 
_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                        279.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7QF 
_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        7PIE 
_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 
7QF C1  C1  C 0 1 Y N N 15.937 -22.436 -25.444 -3.070 2.051  0.229  C1  7QF 1  
7QF C14 C2  C 0 1 N N N 10.630 -21.556 -28.906 3.772  0.688  -1.159 C14 7QF 2  
7QF C15 C3  C 0 1 N N N 8.834  -23.103 -28.610 6.024  0.639  -0.276 C15 7QF 3  
7QF C16 C4  C 0 1 N N N 8.825  -22.833 -30.091 5.461  0.315  1.110  C16 7QF 4  
7QF C13 C5  C 0 1 N N R 11.169 -22.603 -29.861 3.231  0.364  0.236  C13 7QF 5  
7QF C12 C6  C 0 1 Y N N 12.830 -23.449 -28.222 0.741  0.156  0.135  C12 7QF 6  
7QF C11 C7  C 0 1 Y N N 11.850 -23.749 -29.156 1.976  -0.461 0.111  C11 7QF 7  
7QF C8  C8  C 0 1 Y N N 13.403 -25.772 -28.047 -0.324 -1.990 -0.128 C8  7QF 8  
7QF C9  C9  C 0 1 Y N N 12.387 -26.085 -28.937 0.915  -2.597 -0.146 C9  7QF 9  
7QF C10 C10 C 0 1 Y N N 11.614 -25.077 -29.487 2.063  -1.834 -0.030 C10 7QF 10 
7QF C7  C11 C 0 1 Y N N 13.631 -24.450 -27.668 -0.418 -0.608 0.019  C7  7QF 11 
7QF C6  C12 C 0 1 N N N 16.920 -25.824 -24.261 -5.346 -0.876 -0.161 C6  7QF 12 
7QF C5  C13 C 0 1 Y N N 16.301 -24.766 -25.008 -4.152 -0.095 -0.041 C5  7QF 13 
7QF C4  C14 C 0 1 Y N N 15.370 -25.094 -25.988 -2.903 -0.715 -0.076 C4  7QF 14 
7QF C3  C15 C 0 1 Y N N 14.675 -24.100 -26.675 -1.748 0.049  0.051  C3  7QF 15 
7QF C2  C16 C 0 1 Y N N 14.983 -22.768 -26.390 -1.839 1.434  0.199  C2  7QF 16 
7QF N1  N1  N 0 1 N N N 17.365 -26.696 -23.699 -6.293 -1.496 -0.256 N1  7QF 17 
7QF C   C17 C 0 1 Y N N 16.613 -23.419 -24.713 -4.233 1.298  0.114  C   7QF 18 
7QF N   N2  N 0 1 N N N 17.547 -23.084 -23.738 -5.473 1.923  0.151  N   7QF 19 
7QF O   O1  O 0 1 N N N 10.108 -23.128 -30.670 4.216  -0.374 0.964  O   7QF 20 
7QF N2  N3  N 0 1 N N N 9.721  -22.158 -27.927 5.037  1.426  -1.030 N2  7QF 21 
7QF H1  H1  H 0 1 N N N 16.165 -21.395 -25.266 -3.133 3.123  0.348  H1  7QF 22 
7QF H2  H2  H 0 1 N N N 11.471 -21.086 -28.375 3.945  -0.239 -1.706 H2  7QF 23 
7QF H3  H3  H 0 1 N N N 10.086 -20.792 -29.480 3.048  1.298  -1.698 H3  7QF 24 
7QF H4  H4  H 0 1 N N N 7.813  -22.993 -28.215 6.944  1.214  -0.171 H4  7QF 25 
7QF H5  H5  H 0 1 N N N 9.189  -24.129 -28.430 6.234  -0.288 -0.810 H5  7QF 26 
7QF H6  H6  H 0 1 N N N 8.586  -21.773 -30.263 6.166  -0.316 1.651  H6  7QF 27 
7QF H7  H7  H 0 1 N N N 8.060  -23.463 -30.568 5.302  1.241  1.663  H7  7QF 28 
7QF H8  H8  H 0 1 N N N 11.909 -22.117 -30.513 3.006  1.291  0.764  H8  7QF 29 
7QF H9  H9  H 0 1 N N N 12.976 -22.423 -27.918 0.674  1.228  0.250  H9  7QF 30 
7QF H10 H10 H 0 1 N N N 14.023 -26.559 -27.644 -1.220 -2.587 -0.219 H10 7QF 31 
7QF H11 H11 H 0 1 N N N 12.199 -27.115 -29.201 0.989  -3.668 -0.260 H11 7QF 32 
7QF H12 H12 H 0 1 N N N 10.822 -25.325 -30.178 3.032  -2.312 -0.049 H12 7QF 33 
7QF H13 H13 H 0 1 N N N 15.183 -26.132 -26.220 -2.833 -1.786 -0.195 H13 7QF 34 
7QF H14 H14 H 0 1 N N N 14.466 -21.981 -26.919 -0.939 2.025  0.289  H14 7QF 35 
7QF H15 H15 H 0 1 N N N 17.918 -23.918 -23.331 -5.528 2.886  0.258  H15 7QF 36 
7QF H16 H16 H 0 1 N N N 18.289 -22.558 -24.154 -6.284 1.397  0.070  H16 7QF 37 
7QF H17 H17 H 0 1 N N N 10.252 -22.641 -27.231 5.397  1.687  -1.935 H17 7QF 38 
# 
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 
7QF O   C16 SING N N 1  
7QF O   C13 SING N N 2  
7QF C16 C15 SING N N 3  
7QF C13 C11 SING N N 4  
7QF C13 C14 SING N N 5  
7QF C10 C11 DOUB Y N 6  
7QF C10 C9  SING Y N 7  
7QF C11 C12 SING Y N 8  
7QF C9  C8  DOUB Y N 9  
7QF C14 N2  SING N N 10 
7QF C15 N2  SING N N 11 
7QF C12 C7  DOUB Y N 12 
7QF C8  C7  SING Y N 13 
7QF C7  C3  SING N N 14 
7QF C3  C2  DOUB Y N 15 
7QF C3  C4  SING Y N 16 
7QF C2  C1  SING Y N 17 
7QF C4  C5  DOUB Y N 18 
7QF C1  C   DOUB Y N 19 
7QF C5  C   SING Y N 20 
7QF C5  C6  SING N N 21 
7QF C   N   SING N N 22 
7QF C6  N1  TRIP N N 23 
7QF C1  H1  SING N N 24 
7QF C14 H2  SING N N 25 
7QF C14 H3  SING N N 26 
7QF C15 H4  SING N N 27 
7QF C15 H5  SING N N 28 
7QF C16 H6  SING N N 29 
7QF C16 H7  SING N N 30 
7QF C13 H8  SING N N 31 
7QF C12 H9  SING N N 32 
7QF C8  H10 SING N N 33 
7QF C9  H11 SING N N 34 
7QF C10 H12 SING N N 35 
7QF C4  H13 SING N N 36 
7QF C2  H14 SING N N 37 
7QF N   H15 SING N N 38 
7QF N   H16 SING N N 39 
7QF N2  H17 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 
7QF InChI            InChI                1.06  "InChI=1S/C17H17N3O/c18-10-15-9-13(4-5-16(15)19)12-2-1-3-14(8-12)17-11-20-6-7-21-17/h1-5,8-9,17,20H,6-7,11,19H2/t17-/m0/s1" 
7QF InChIKey         InChI                1.06  RKLBLNPSMVENJK-KRWDZBQOSA-N                                                                                                 
7QF SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(cc1C#N)c2cccc(c2)[C@@H]3CNCCO3"                                                                                     
7QF SMILES           CACTVS               3.385 "Nc1ccc(cc1C#N)c2cccc(c2)[CH]3CNCCO3"                                                                                       
7QF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)[C@@H]2CNCCO2)c3ccc(c(c3)C#N)N"                                                                                 
7QF SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C2CNCCO2)c3ccc(c(c3)C#N)N"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           7QF 
_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        "2-azanyl-5-[3-[(2~{R})-morpholin-2-yl]phenyl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7QF "Create component" 2021-08-19 PDBE 
7QF "Initial release"  2022-09-21 RCSB 
7QF "Modify formula"   2023-05-15 PDBE 
# 
