data_XZE
# 
_chem_comp.id                                    XZE 
_chem_comp.name                                  "(pyridin-2-yl)(quinolin-2-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-14 
_chem_comp.pdbx_modified_date                    2024-02-09 
_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                        234.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XZE 
_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        7GS0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
XZE C10 C1  C 0 1 Y N N N N N 4.278  12.745 -15.549 -1.004 2.162  0.002  C10 XZE 1  
XZE C13 C2  C 0 1 Y N N N N N 3.997  15.854 -13.537 -4.141 0.246  0.001  C13 XZE 2  
XZE C15 C3  C 0 1 Y N N N N N 1.962  17.003 -14.164 -3.571 -2.083 -0.016 C15 XZE 3  
XZE C17 C4  C 0 1 Y N N N N N 2.575  14.898 -15.242 -1.807 -0.464 0.003  C17 XZE 4  
XZE C02 C5  C 0 1 N N N N N N 2.762  11.815 -17.323 1.357  1.374  -0.003 C02 XZE 5  
XZE C03 C6  C 0 1 Y N N N N N 1.305  11.446 -17.686 2.329  0.258  -0.002 C03 XZE 6  
XZE C04 C7  C 0 1 Y N N N N N 0.285  11.553 -16.747 3.696  0.531  -0.008 C04 XZE 7  
XZE C05 C8  C 0 1 Y N N N N N -1.003 11.178 -17.098 4.593  -0.525 -0.006 C05 XZE 8  
XZE C06 C9  C 0 1 Y N N N N N -1.229 10.712 -18.377 4.093  -1.818 0.002  C06 XZE 9  
XZE C07 C10 C 0 1 Y N N N N N -0.170 10.625 -19.270 2.721  -2.016 0.007  C07 XZE 10 
XZE C09 C11 C 0 1 Y N N N N N 3.109  12.894 -16.310 -0.097 1.091  0.003  C09 XZE 11 
XZE C11 C12 C 0 1 Y N N N N N 4.609  13.715 -14.611 -2.346 1.914  0.008  C11 XZE 12 
XZE C12 C13 C 0 1 Y N N N N N 3.712  14.818 -14.478 -2.776 0.573  0.009  C12 XZE 13 
XZE C14 C14 C 0 1 Y N N N N N 3.119  16.923 -13.387 -4.520 -1.062 -0.011 C14 XZE 14 
XZE C16 C15 C 0 1 Y N N N N N 1.668  16.010 -15.094 -2.240 -1.804 0.004  C16 XZE 15 
XZE N08 N1  N 0 1 Y N N N N N 1.040  10.977 -18.888 1.891  -0.996 0.010  N08 XZE 16 
XZE N18 N2  N 0 1 Y N N N N N 2.284  13.924 -16.156 -0.509 -0.163 0.010  N18 XZE 17 
XZE O01 O1  O 0 1 N N N N N N 3.663  11.206 -17.792 1.752  2.523  -0.010 O01 XZE 18 
XZE H1  H1  H 0 1 N N N N N N 4.915  11.884 -15.691 -0.641 3.179  0.001  H1  XZE 19 
XZE H2  H2  H 0 1 N N N N N N 4.896  15.808 -12.940 -4.887 1.027  0.005  H2  XZE 20 
XZE H3  H3  H 0 1 N N N N N N 1.291  17.840 -14.043 -3.898 -3.112 -0.026 H3  XZE 21 
XZE H4  H4  H 0 1 N N N N N N 0.494  11.924 -15.755 4.051  1.551  -0.014 H4  XZE 22 
XZE H5  H5  H 0 1 N N N N N N -1.812 11.249 -16.386 5.658  -0.345 -0.011 H5  XZE 23 
XZE H6  H6  H 0 1 N N N N N N -2.223 10.417 -18.681 4.766  -2.663 0.003  H6  XZE 24 
XZE H7  H7  H 0 1 N N N N N N -0.338 10.269 -20.276 2.328  -3.022 0.018  H7  XZE 25 
XZE H8  H8  H 0 1 N N N N N N 5.503  13.638 -14.010 -3.059 2.725  0.012  H8  XZE 26 
XZE H9  H9  H 0 1 N N N N N N 3.334  17.696 -12.664 -5.571 -1.312 -0.016 H9  XZE 27 
XZE H10 H10 H 0 1 N N N N N N 0.774  16.071 -15.696 -1.518 -2.607 0.000  H10 XZE 28 
# 
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 
XZE C07 N08 DOUB Y N 1  
XZE C07 C06 SING Y N 2  
XZE N08 C03 SING Y N 3  
XZE C06 C05 DOUB Y N 4  
XZE O01 C02 DOUB N N 5  
XZE C03 C02 SING N N 6  
XZE C03 C04 DOUB Y N 7  
XZE C02 C09 SING N N 8  
XZE C05 C04 SING Y N 9  
XZE C09 N18 DOUB Y N 10 
XZE C09 C10 SING Y N 11 
XZE N18 C17 SING Y N 12 
XZE C10 C11 DOUB Y N 13 
XZE C17 C16 DOUB Y N 14 
XZE C17 C12 SING Y N 15 
XZE C16 C15 SING Y N 16 
XZE C11 C12 SING Y N 17 
XZE C12 C13 DOUB Y N 18 
XZE C15 C14 DOUB Y N 19 
XZE C13 C14 SING Y N 20 
XZE C10 H1  SING N N 21 
XZE C13 H2  SING N N 22 
XZE C15 H3  SING N N 23 
XZE C04 H4  SING N N 24 
XZE C05 H5  SING N N 25 
XZE C06 H6  SING N N 26 
XZE C07 H7  SING N N 27 
XZE C11 H8  SING N N 28 
XZE C14 H9  SING N N 29 
XZE C16 H10 SING N N 30 
# 
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 
XZE SMILES           ACDLabs              12.01 "O=C(c1ccc2ccccc2n1)c1ccccn1"                                                      
XZE InChI            InChI                1.06  "InChI=1S/C15H10N2O/c18-15(13-7-3-4-10-16-13)14-9-8-11-5-1-2-6-12(11)17-14/h1-10H" 
XZE InChIKey         InChI                1.06  NCTFUSHEDTZFOU-UHFFFAOYSA-N                                                        
XZE SMILES_CANONICAL CACTVS               3.385 "O=C(c1ccccn1)c2ccc3ccccc3n2"                                                      
XZE SMILES           CACTVS               3.385 "O=C(c1ccccn1)c2ccc3ccccc3n2"                                                      
XZE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccc(n2)C(=O)c3ccccn3"                                                  
XZE SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccc(n2)C(=O)c3ccccn3"                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
XZE "SYSTEMATIC NAME" ACDLabs              12.01 "(pyridin-2-yl)(quinolin-2-yl)methanone" 
XZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "pyridin-2-yl(quinolin-2-yl)methanone"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XZE "Create component" 2023-11-14 RCSB 
XZE "Initial release"  2024-02-14 RCSB 
# 
