data_X9U
# 
_chem_comp.id                                    X9U 
_chem_comp.name                                  "~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H22 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-06 
_chem_comp.pdbx_modified_date                    2023-06-30 
_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                        434.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X9U 
_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        8P9K 
_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 
X9U C16 C1  C 0 1 Y N N -17.102 3.251  0.472  8.529  -1.794 -0.326 C16 X9U 1  
X9U C21 C2  C 0 1 Y N N -21.919 4.198  -3.220 5.329  2.791  0.414  C21 X9U 2  
X9U C20 C3  C 0 1 Y N N -21.191 3.639  -2.187 6.113  1.670  0.233  C20 X9U 3  
X9U C19 C4  C 0 1 Y N N -19.858 3.065  0.455  5.774  -2.053 -0.147 C19 X9U 4  
X9U C18 C5  C 0 1 Y N N -19.134 2.611  1.547  6.563  -3.169 -0.335 C18 X9U 5  
X9U C17 C6  C 0 1 Y N N -17.757 2.703  1.556  7.938  -3.042 -0.418 C17 X9U 6  
X9U N2  N1  N 0 1 N N N -22.210 5.898  -4.906 3.159  3.807  0.694  N2  X9U 7  
X9U C15 C7  C 0 1 Y N N -17.816 3.700  -0.625 7.749  -0.670 -0.145 C15 X9U 8  
X9U C14 C8  C 0 1 Y N N -19.208 3.622  -0.649 6.364  -0.793 -0.054 C14 X9U 9  
X9U N1  N2  N 0 1 N N N -19.762 7.084  -4.077 1.958  1.290  0.498  N1  X9U 10 
X9U C13 C9  C 0 1 Y N N -19.974 4.187  -1.788 5.520  0.411  0.140  C13 X9U 11 
X9U C12 C10 C 0 1 Y N N -19.496 5.315  -2.460 4.135  0.286  0.231  C12 X9U 12 
X9U C22 C11 C 0 1 Y N N -21.467 5.337  -3.890 3.950  2.669  0.511  C22 X9U 13 
X9U C23 C12 C 0 1 Y N N -17.995 8.684  -6.863 -0.822 -0.678 -0.974 C23 X9U 14 
X9U C11 C13 C 0 1 Y N N -20.243 5.891  -3.485 3.351  1.412  0.413  C11 X9U 15 
X9U C10 C14 C 0 1 N N N -19.171 7.183  -5.286 1.317  0.355  -0.231 C10 X9U 16 
X9U C9  C15 C 0 1 Y N N -18.487 8.482  -5.579 -0.157 0.292  -0.218 C9  X9U 17 
X9U O1  O1  O 0 1 N N N -19.091 6.238  -6.063 1.954  -0.436 -0.900 O1  X9U 18 
X9U C8  C16 C 0 1 Y N N -18.287 9.480  -4.625 -0.889 1.201  0.551  C8  X9U 19 
X9U C1  C17 C 0 1 Y N N -15.754 14.438 -6.390 -6.495 -1.072 0.370  C1  X9U 20 
X9U O   O2  O 0 1 N N N -13.900 15.203 -7.621 -8.401 0.031  -0.197 O   X9U 21 
X9U C   C18 C 0 1 N N N -14.658 14.298 -7.284 -7.181 0.027  -0.180 C   X9U 22 
X9U C7  C19 C 0 1 Y N N -17.610 10.644 -4.949 -2.259 1.142  0.563  C7  X9U 23 
X9U C2  C20 C 0 1 Y N N -16.588 13.367 -6.034 -5.096 -1.058 0.381  C2  X9U 24 
X9U N   N3  N 0 1 Y N N -16.212 15.546 -5.717 -6.891 -2.259 0.944  N   X9U 25 
X9U C6  C21 C 0 1 Y N N -17.112 10.842 -6.236 -2.922 0.173  -0.193 C6  X9U 26 
X9U C5  C22 C 0 1 N N N -16.318 12.049 -6.579 -4.401 0.109  -0.179 C5  X9U 27 
X9U C4  C23 C 0 1 Y N N -17.292 15.205 -4.953 -5.784 -2.966 1.303  C4  X9U 28 
X9U C3  C24 C 0 1 Y N N -17.556 13.875 -5.120 -4.678 -2.265 0.974  C3  X9U 29 
X9U C24 C25 C 0 1 Y N N -17.318 9.847  -7.188 -2.192 -0.733 -0.965 C24 X9U 30 
X9U C25 C26 C 0 1 N N N -15.270 11.943 -7.439 -5.145 1.130  -0.686 C25 X9U 31 
X9U C26 C27 C 0 1 N N N -13.360 12.798 -8.715 -7.258 2.198  -1.244 C26 X9U 32 
X9U N3  N4  N 0 1 N N N -14.476 13.000 -7.790 -6.505 1.073  -0.687 N3  X9U 33 
X9U H1  H1  H 0 1 N N N -16.025 3.330  0.480  9.602  -1.701 -0.392 H1  X9U 34 
X9U H2  H2  H 0 1 N N N -22.855 3.746  -3.515 5.791  3.765  0.485  H2  X9U 35 
X9U H3  H3  H 0 1 N N N -21.571 2.764  -1.681 7.186  1.767  0.162  H3  X9U 36 
X9U H4  H4  H 0 1 N N N -20.935 2.987  0.458  4.700  -2.153 -0.082 H4  X9U 37 
X9U H5  H5  H 0 1 N N N -19.650 2.184  2.394  6.106  -4.145 -0.415 H5  X9U 38 
X9U H6  H6  H 0 1 N N N -17.195 2.348  2.407  8.552  -3.919 -0.556 H6  X9U 39 
X9U H7  H7  H 0 1 N N N -23.043 5.362  -5.045 2.195  3.723  0.753  H7  X9U 40 
X9U H8  H8  H 0 1 N N N -22.454 6.836  -4.661 3.575  4.681  0.762  H8  X9U 41 
X9U H9  H9  H 0 1 N N N -17.290 4.115  -1.472 8.211  0.303  -0.073 H9  X9U 42 
X9U H10 H10 H 0 1 N N N -19.870 7.928  -3.552 1.455  1.879  1.083  H10 X9U 43 
X9U H11 H11 H 0 1 N N N -18.543 5.742  -2.184 3.675  -0.688 0.159  H11 X9U 44 
X9U H12 H12 H 0 1 N N N -18.143 7.924  -7.616 -0.257 -1.380 -1.568 H12 X9U 45 
X9U H13 H13 H 0 1 N N N -18.664 9.343  -3.622 -0.376 1.950  1.136  H13 X9U 46 
X9U H14 H14 H 0 1 N N N -17.466 11.406 -4.197 -2.825 1.844  1.157  H14 X9U 47 
X9U H15 H15 H 0 1 N N N -15.815 16.462 -5.778 -7.809 -2.545 1.072  H15 X9U 48 
X9U H16 H16 H 0 1 N N N -17.848 15.879 -4.318 -5.789 -3.936 1.776  H16 X9U 49 
X9U H17 H17 H 0 1 N N N -18.349 13.314 -4.648 -3.657 -2.574 1.138  H17 X9U 50 
X9U H18 H18 H 0 1 N N N -16.945 9.984  -8.192 -2.706 -1.482 -1.549 H18 X9U 51 
X9U H19 H19 H 0 1 N N N -15.054 10.975 -7.867 -4.648 1.995  -1.100 H19 X9U 52 
X9U H20 H20 H 0 1 N N N -12.840 13.754 -8.877 -7.426 2.033  -2.309 H20 X9U 53 
X9U H21 H21 H 0 1 N N N -12.658 12.067 -8.288 -8.218 2.281  -0.734 H21 X9U 54 
X9U H22 H22 H 0 1 N N N -13.743 12.421 -9.675 -6.692 3.119  -1.105 H22 X9U 55 
# 
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 
X9U C26 N3  SING N N 1  
X9U N3  C25 SING N N 2  
X9U N3  C   SING N N 3  
X9U O   C   DOUB N N 4  
X9U C25 C5  DOUB N N 5  
X9U C   C1  SING N N 6  
X9U C24 C23 DOUB Y N 7  
X9U C24 C6  SING Y N 8  
X9U C23 C9  SING Y N 9  
X9U C5  C6  SING N N 10 
X9U C5  C2  SING N N 11 
X9U C1  C2  DOUB Y N 12 
X9U C1  N   SING Y N 13 
X9U C6  C7  DOUB Y N 14 
X9U O1  C10 DOUB N N 15 
X9U C2  C3  SING Y N 16 
X9U N   C4  SING Y N 17 
X9U C9  C10 SING N N 18 
X9U C9  C8  DOUB Y N 19 
X9U C10 N1  SING N N 20 
X9U C3  C4  DOUB Y N 21 
X9U C7  C8  SING Y N 22 
X9U N2  C22 SING N N 23 
X9U N1  C11 SING N N 24 
X9U C22 C11 DOUB Y N 25 
X9U C22 C21 SING Y N 26 
X9U C11 C12 SING Y N 27 
X9U C21 C20 DOUB Y N 28 
X9U C12 C13 DOUB Y N 29 
X9U C20 C13 SING Y N 30 
X9U C13 C14 SING N N 31 
X9U C14 C15 DOUB Y N 32 
X9U C14 C19 SING Y N 33 
X9U C15 C16 SING Y N 34 
X9U C19 C18 DOUB Y N 35 
X9U C16 C17 DOUB Y N 36 
X9U C18 C17 SING Y N 37 
X9U C16 H1  SING N N 38 
X9U C21 H2  SING N N 39 
X9U C20 H3  SING N N 40 
X9U C19 H4  SING N N 41 
X9U C18 H5  SING N N 42 
X9U C17 H6  SING N N 43 
X9U N2  H7  SING N N 44 
X9U N2  H8  SING N N 45 
X9U C15 H9  SING N N 46 
X9U N1  H10 SING N N 47 
X9U C12 H11 SING N N 48 
X9U C23 H12 SING N N 49 
X9U C8  H13 SING N N 50 
X9U C7  H14 SING N N 51 
X9U N   H15 SING N N 52 
X9U C4  H16 SING N N 53 
X9U C3  H17 SING N N 54 
X9U C24 H18 SING N N 55 
X9U C25 H19 SING N N 56 
X9U C26 H20 SING N N 57 
X9U C26 H21 SING N N 58 
X9U C26 H22 SING N N 59 
# 
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 
X9U InChI            InChI                1.06  "InChI=1S/C27H22N4O2/c1-31-16-22(21-13-14-29-25(21)27(31)33)18-7-9-19(10-8-18)26(32)30-24-15-20(11-12-23(24)28)17-5-3-2-4-6-17/h2-16,29H,28H2,1H3,(H,30,32)" 
X9U InChIKey         InChI                1.06  NLKGGBIIVLDZQX-UHFFFAOYSA-N                                                                                                                                  
X9U SMILES_CANONICAL CACTVS               3.385 "CN1C=C(c2ccc(cc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O"                                                                                                  
X9U SMILES           CACTVS               3.385 "CN1C=C(c2ccc(cc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O"                                                                                                  
X9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccccc5"                                                                                                  
X9U SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccccc5"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           X9U 
_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}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X9U "Create component" 2023-06-06 PDBE 
X9U "Initial release"  2023-07-05 RCSB 
# 
