data_Q6H
# 
_chem_comp.id                                    Q6H 
_chem_comp.name                                  "5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 F N2 O3 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-05-22 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        407.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q6H 
_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        6Z3V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Q6H C1  C1  C  0 1 Y N N N N N 11.227 -2.629 14.933 -3.389 -3.069 -0.081 C1  Q6H 1  
Q6H C2  C2  C  0 1 Y N N N N N 10.045 -2.286 15.535 -4.696 -2.642 -0.247 C2  Q6H 2  
Q6H C3  C3  C  0 1 Y N N N N N 9.994  -2.036 16.931 -4.991 -1.291 -0.270 C3  Q6H 3  
Q6H C4  C4  C  0 1 Y N N N N N 11.091 -1.998 17.844 -3.984 -0.359 -0.128 C4  Q6H 4  
Q6H C5  C5  C  0 1 Y N N N N N 12.329 -2.367 17.085 -2.664 -0.781 0.039  C5  Q6H 5  
Q6H C6  C6  C  0 1 N N N N N N 13.599 -2.389 17.763 -1.581 0.213  0.192  C6  Q6H 6  
Q6H C10 C7  C  0 1 Y N N N N N 16.276 -2.674 18.761 1.963  0.439  -0.157 C10 Q6H 7  
Q6H C11 C8  C  0 1 Y N N N N N 17.392 -2.935 19.518 2.993  1.378  -0.108 C11 Q6H 8  
Q6H C12 C9  C  0 1 Y N N N N N 17.793 -4.271 19.719 2.777  2.613  0.507  C12 Q6H 9  
Q6H C13 C10 C  0 1 N N N N N N 18.075 -1.722 20.092 4.310  1.066  -0.704 C13 Q6H 10 
Q6H C14 C11 C  0 1 N N N N N N 20.200 -2.304 18.904 4.081  -1.245 0.092  C14 Q6H 11 
Q6H C15 C12 C  0 1 N N N N N N 21.252 -2.951 19.784 4.979  -1.882 1.158  C15 Q6H 12 
Q6H F   F1  F  0 1 N N N N N N 11.242 -2.857 13.593 -3.107 -4.391 -0.065 F   Q6H 13 
Q6H SE  SE1 SE 0 0 N N N N N N 10.904 -1.685 19.458 -4.406 1.555  -0.163 SE  Q6H 14 
Q6H C   C13 C  0 1 Y N N N N N 12.378 -2.628 15.705 -2.371 -2.145 0.062  C   Q6H 15 
Q6H O   O1  O  0 1 N N N N N N 13.831 -1.436 18.502 -1.839 1.401  0.172  O   Q6H 16 
Q6H N   N1  N  0 1 N N N N N N 14.369 -3.447 17.487 -0.307 -0.197 0.354  N   Q6H 17 
Q6H C7  C14 C  0 1 Y N N N N N 15.530 -3.707 18.159 0.729  0.741  0.400  C7  Q6H 18 
Q6H C8  C15 C  0 1 Y N N N N N 17.103 -5.314 19.120 1.548  2.901  1.063  C8  Q6H 19 
Q6H C9  C16 C  0 1 Y N N N N N 15.931 -5.038 18.337 0.523  1.975  1.005  C9  Q6H 20 
Q6H O2  O2  O  0 1 N N N N N N 17.436 -0.919 20.775 4.918  1.921  -1.317 O2  Q6H 21 
Q6H N1  N2  N  0 1 N N N N N N 19.364 -1.489 19.807 4.836  -0.168 -0.568 N1  Q6H 22 
Q6H C17 C17 C  0 1 N N N N N N 20.106 -0.411 20.472 6.182  -0.477 -1.074 C17 Q6H 23 
Q6H C16 C18 C  0 1 N N N N N N 21.251 -1.069 21.270 6.978  -1.152 0.048  C16 Q6H 24 
Q6H O1  O3  O  0 1 N N N N N N 22.016 -1.916 20.389 6.226  -2.253 0.563  O1  Q6H 25 
Q6H H1  H1  H  0 1 N N N N N N 9.145  -2.205 14.943 -5.489 -3.368 -0.359 H1  Q6H 26 
Q6H H2  H2  H  0 1 N N N N N N 9.015  -1.854 17.350 -6.012 -0.965 -0.399 H2  Q6H 27 
Q6H H3  H3  H  0 1 N N N N N N 15.962 -1.650 18.623 2.124  -0.518 -0.631 H3  Q6H 28 
Q6H H4  H4  H  0 1 N N N N N N 18.646 -4.485 20.346 3.573  3.342  0.547  H4  Q6H 29 
Q6H H5  H5  H  0 1 N N N N N N 20.676 -1.667 18.144 3.795  -1.996 -0.644 H5  Q6H 30 
Q6H H6  H6  H  0 1 N N N N N N 19.590 -3.073 18.408 3.189  -0.832 0.563  H6  Q6H 31 
Q6H H7  H7  H  0 1 N N N N N N 20.766 -3.559 20.561 5.157  -1.166 1.960  H7  Q6H 32 
Q6H H8  H8  H  0 1 N N N N N N 21.907 -3.591 19.174 4.491  -2.769 1.562  H8  Q6H 33 
Q6H H9  H9  H  0 1 N N N N N N 12.207 -1.717 20.115 -4.668 1.829  1.350  H9  Q6H 34 
Q6H H10 H10 H  0 1 N N N N N N 13.330 -2.832 15.237 -1.352 -2.478 0.191  H10 Q6H 35 
Q6H H11 H11 H  0 1 N N N N N N 14.084 -4.072 16.760 -0.109 -1.143 0.438  H11 Q6H 36 
Q6H H12 H12 H  0 1 N N N N N N 17.446 -6.331 19.242 1.383  3.857  1.538  H12 Q6H 37 
Q6H H13 H13 H  0 1 N N N N N N 15.367 -5.844 17.892 -0.438 2.208  1.438  H13 Q6H 38 
Q6H H14 H14 H  0 1 N N N N N N 20.518 0.281  19.723 6.108  -1.151 -1.928 H14 Q6H 39 
Q6H H15 H15 H  0 1 N N N N N N 19.441 0.140  21.153 6.682  0.444  -1.376 H15 Q6H 40 
Q6H H16 H16 H  0 1 N N N N N N 20.830 -1.673 22.088 7.929  -1.513 -0.345 H16 Q6H 41 
Q6H H17 H17 H  0 1 N N N N N N 21.904 -0.289 21.689 7.165  -0.432 0.846  H17 Q6H 42 
# 
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 
Q6H F   C1  SING N N 1  
Q6H C1  C2  DOUB Y N 2  
Q6H C1  C   SING Y N 3  
Q6H C2  C3  SING Y N 4  
Q6H C   C5  DOUB Y N 5  
Q6H C3  C4  DOUB Y N 6  
Q6H C5  C6  SING N N 7  
Q6H C5  C4  SING Y N 8  
Q6H N   C6  SING N N 9  
Q6H N   C7  SING N N 10 
Q6H C6  O   DOUB N N 11 
Q6H C4  SE  SING N N 12 
Q6H C7  C9  DOUB Y N 13 
Q6H C7  C10 SING Y N 14 
Q6H C9  C8  SING Y N 15 
Q6H C10 C11 DOUB Y N 16 
Q6H C14 C15 SING N N 17 
Q6H C14 N1  SING N N 18 
Q6H C8  C12 DOUB Y N 19 
Q6H C11 C12 SING Y N 20 
Q6H C11 C13 SING N N 21 
Q6H C15 O1  SING N N 22 
Q6H N1  C13 SING N N 23 
Q6H N1  C17 SING N N 24 
Q6H C13 O2  DOUB N N 25 
Q6H O1  C16 SING N N 26 
Q6H C17 C16 SING N N 27 
Q6H C2  H1  SING N N 28 
Q6H C3  H2  SING N N 29 
Q6H C10 H3  SING N N 30 
Q6H C12 H4  SING N N 31 
Q6H C14 H5  SING N N 32 
Q6H C14 H6  SING N N 33 
Q6H C15 H7  SING N N 34 
Q6H C15 H8  SING N N 35 
Q6H SE  H9  SING N N 36 
Q6H C   H10 SING N N 37 
Q6H N   H11 SING N N 38 
Q6H C8  H12 SING N N 39 
Q6H C9  H13 SING N N 40 
Q6H C17 H14 SING N N 41 
Q6H C17 H15 SING N N 42 
Q6H C16 H16 SING N N 43 
Q6H C16 H17 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 
Q6H InChI            InChI                1.03  "InChI=1S/C18H17FN2O3Se/c19-13-4-5-16(25)15(11-13)17(22)20-14-3-1-2-12(10-14)18(23)21-6-8-24-9-7-21/h1-5,10-11,25H,6-9H2,(H,20,22)" 
Q6H InChIKey         InChI                1.03  ICAHNFBOARHDEU-UHFFFAOYSA-N                                                                                                         
Q6H SMILES_CANONICAL CACTVS               3.385 "Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(c2)C(=O)N3CCOCC3"                                                                                   
Q6H SMILES           CACTVS               3.385 "Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(c2)C(=O)N3CCOCC3"                                                                                   
Q6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)c2cc(ccc2[SeH])F)C(=O)N3CCOCC3"                                                                                   
Q6H SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)c2cc(ccc2[SeH])F)C(=O)N3CCOCC3"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           Q6H 
_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        "5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-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 
Q6H "Create component" 2020-05-22 PDBE 
Q6H "Initial release"  2020-09-16 RCSB 
Q6H "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            Q6H 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               SE 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
