data_X9O
# 
_chem_comp.id                                    X9O 
_chem_comp.name                                  "~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N5 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                        363.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X9O 
_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        8P9F 
_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 
X9O C1  C1  C 0 1 Y N N -20.499 5.234  -2.871  5.482  -0.269 0.109  C1  X9O 1  
X9O C2  C2  C 0 1 Y N N -21.811 4.782  -3.027  6.126  0.852  0.609  C2  X9O 2  
X9O C3  C3  C 0 1 Y N N -22.274 3.712  -2.275  7.503  0.865  0.723  C3  X9O 3  
X9O N4  N1  N 0 1 N N N -17.583 14.456 -5.984  -4.312 -2.790 0.324  N4  X9O 4  
X9O C5  C4  C 0 1 Y N N -20.145 3.526  -1.205  7.610  -1.361 -0.160 C5  X9O 5  
X9O C6  C5  C 0 1 Y N N -19.646 4.606  -1.946  6.229  -1.383 -0.277 C6  X9O 6  
X9O C7  C6  C 0 1 Y N N -19.157 7.487  -5.603  1.929  0.861  -0.110 C7  X9O 7  
X9O C8  C7  C 0 1 Y N N -18.437 7.345  -6.786  1.237  -0.347 0.020  C8  X9O 8  
X9O C11 C8  C 0 1 Y N N -16.317 12.872 -7.297  -4.328 -0.383 0.059  C11 X9O 9  
X9O C10 C9  C 0 1 Y N N -17.785 9.660  -6.717  -0.842 0.845  -0.088 C10 X9O 10 
X9O C9  C10 C 0 1 Y N N -17.754 8.416  -7.333  -0.139 -0.352 0.031  C9  X9O 11 
X9O C12 C11 C 0 1 Y N N -16.551 14.189 -6.854  -5.018 -1.588 0.194  C12 X9O 12 
X9O C15 C12 C 0 1 Y N N -14.430 13.649 -8.626  -6.412 0.797  -0.052 C15 X9O 13 
X9O C16 C13 C 0 1 N N N -13.273 13.358 -9.547  -7.173 2.091  -0.192 C16 X9O 14 
X9O C19 C14 C 0 1 Y N N -19.205 8.741  -5.000  1.220  2.060  -0.229 C19 X9O 15 
X9O C18 C15 C 0 1 Y N N -18.529 9.817  -5.552  -0.155 2.048  -0.223 C18 X9O 16 
X9O C17 C16 C 0 1 Y N N -15.258 12.624 -8.174  -5.029 0.805  -0.064 C17 X9O 17 
X9O N   N2  N 0 1 N N N -19.993 6.308  -3.654  4.086  -0.287 -0.002 N   X9O 18 
X9O C   C17 C 0 1 N N N -19.795 6.275  -4.996  3.404  0.870  -0.116 C   X9O 19 
X9O O   O1  O 0 1 N N N -20.080 5.297  -5.686  4.005  1.921  -0.225 O   X9O 20 
X9O C13 C18 C 0 1 Y N N -15.724 15.217 -7.307  -6.404 -1.592 0.199  C13 X9O 21 
X9O C14 C19 C 0 1 Y N N -14.687 14.947 -8.180  -7.101 -0.400 0.070  C14 X9O 22 
X9O C4  C20 C 0 1 Y N N -21.445 3.087  -1.371  8.243  -0.237 0.339  C4  X9O 23 
X9O N1  N3  N 0 1 N N N -18.353 5.046  -1.761  5.585  -2.518 -0.782 N1  X9O 24 
X9O N2  N4  N 0 1 N N N -17.040 10.708 -7.346  -2.233 0.836  -0.082 N2  X9O 25 
X9O N3  N5  N 0 1 N N N -17.151 11.837 -6.790  -2.925 -0.375 0.053  N3  X9O 26 
X9O O1  O2  O 0 1 N N N -13.898 15.951 -8.633  -8.461 -0.404 0.081  O1  X9O 27 
X9O H1  H1  H 0 1 N N N -22.467 5.267  -3.735  5.551  1.716  0.909  H1  X9O 28 
X9O H2  H2  H 0 1 N N N -23.290 3.368  -2.399  8.003  1.740  1.112  H2  X9O 29 
X9O H3  H3  H 0 1 N N N -18.066 13.607 -5.768  -3.342 -2.786 0.320  H3  X9O 30 
X9O H4  H4  H 0 1 N N N -17.216 14.853 -5.143  -4.793 -3.627 0.418  H4  X9O 31 
X9O H5  H5  H 0 1 N N N -19.503 3.029  -0.493  8.191  -2.221 -0.458 H5  X9O 32 
X9O H6  H6  H 0 1 N N N -18.411 6.386  -7.283  1.781  -1.275 0.112  H6  X9O 33 
X9O H7  H7  H 0 1 N N N -17.192 8.284  -8.246  -0.675 -1.284 0.132  H7  X9O 34 
X9O H8  H8  H 0 1 N N N -12.375 13.138 -8.951  -7.361 2.510  0.796  H8  X9O 35 
X9O H9  H9  H 0 1 N N N -13.516 12.490 -10.178 -6.585 2.796  -0.780 H9  X9O 36 
X9O H10 H10 H 0 1 N N N -13.083 14.234 -10.185 -8.122 1.902  -0.694 H10 X9O 37 
X9O H11 H11 H 0 1 N N N -19.775 8.876  -4.093  1.753  2.995  -0.326 H11 X9O 38 
X9O H12 H12 H 0 1 N N N -18.580 10.784 -5.075  -0.703 2.974  -0.315 H12 X9O 39 
X9O H13 H13 H 0 1 N N N -15.077 11.614 -8.509  -4.496 1.738  -0.168 H13 X9O 40 
X9O H14 H14 H 0 1 N N N -19.765 7.157  -3.177  3.609  -1.132 0.004  H14 X9O 41 
X9O H15 H15 H 0 1 N N N -15.895 16.230 -6.974  -6.941 -2.524 0.303  H15 X9O 42 
X9O H16 H16 H 0 1 N N N -21.811 2.253  -0.791  9.320  -0.222 0.430  H16 X9O 43 
X9O H17 H17 H 0 1 N N N -17.904 4.481  -1.069  4.619  -2.532 -0.863 H17 X9O 44 
X9O H18 H18 H 0 1 N N N -17.851 4.978  -2.623  6.106  -3.292 -1.050 H18 X9O 45 
X9O H19 H19 H 0 1 N N N -17.357 10.793 -8.291  -2.723 1.668  -0.172 H19 X9O 46 
X9O H20 H20 H 0 1 N N N -18.101 12.134 -6.890  -2.434 -1.207 0.143  H20 X9O 47 
X9O H21 H21 H 0 1 N N N -14.182 16.774 -8.252  -8.861 -0.491 -0.795 H21 X9O 48 
# 
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 
X9O C16 C15 SING N N 1  
X9O O1  C14 SING N N 2  
X9O C15 C14 DOUB Y N 3  
X9O C15 C17 SING Y N 4  
X9O C14 C13 SING Y N 5  
X9O C17 C11 DOUB Y N 6  
X9O N2  N3  SING N N 7  
X9O N2  C10 SING N N 8  
X9O C9  C8  DOUB Y N 9  
X9O C9  C10 SING Y N 10 
X9O C13 C12 DOUB Y N 11 
X9O C11 C12 SING Y N 12 
X9O C11 N3  SING N N 13 
X9O C12 N4  SING N N 14 
X9O C8  C7  SING Y N 15 
X9O C10 C18 DOUB Y N 16 
X9O O   C   DOUB N N 17 
X9O C7  C19 DOUB Y N 18 
X9O C7  C   SING N N 19 
X9O C18 C19 SING Y N 20 
X9O C   N   SING N N 21 
X9O N   C1  SING N N 22 
X9O C2  C1  DOUB Y N 23 
X9O C2  C3  SING Y N 24 
X9O C1  C6  SING Y N 25 
X9O C3  C4  DOUB Y N 26 
X9O C6  N1  SING N N 27 
X9O C6  C5  DOUB Y N 28 
X9O C4  C5  SING Y N 29 
X9O C2  H1  SING N N 30 
X9O C3  H2  SING N N 31 
X9O N4  H3  SING N N 32 
X9O N4  H4  SING N N 33 
X9O C5  H5  SING N N 34 
X9O C8  H6  SING N N 35 
X9O C9  H7  SING N N 36 
X9O C16 H8  SING N N 37 
X9O C16 H9  SING N N 38 
X9O C16 H10 SING N N 39 
X9O C19 H11 SING N N 40 
X9O C18 H12 SING N N 41 
X9O C17 H13 SING N N 42 
X9O N   H14 SING N N 43 
X9O C13 H15 SING N N 44 
X9O C4  H16 SING N N 45 
X9O N1  H17 SING N N 46 
X9O N1  H18 SING N N 47 
X9O N2  H19 SING N N 48 
X9O N3  H20 SING N N 49 
X9O O1  H21 SING N N 50 
# 
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 
X9O InChI            InChI                1.06  "InChI=1S/C20H21N5O2/c1-12-10-18(16(22)11-19(12)26)25-24-14-8-6-13(7-9-14)20(27)23-17-5-3-2-4-15(17)21/h2-11,24-26H,21-22H2,1H3,(H,23,27)" 
X9O InChIKey         InChI                1.06  DDVSAMWBZOAVGX-UHFFFAOYSA-N                                                                                                                
X9O SMILES_CANONICAL CACTVS               3.385 "Cc1cc(NNc2ccc(cc2)C(=O)Nc3ccccc3N)c(N)cc1O"                                                                                               
X9O SMILES           CACTVS               3.385 "Cc1cc(NNc2ccc(cc2)C(=O)Nc3ccccc3N)c(N)cc1O"                                                                                               
X9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1O)N)NNc2ccc(cc2)C(=O)Nc3ccccc3N"                                                                                               
X9O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1O)N)NNc2ccc(cc2)C(=O)Nc3ccccc3N"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           X9O 
_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-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]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 
X9O "Create component" 2023-06-06 PDBE 
X9O "Initial release"  2023-07-05 RCSB 
# 
