data_7PN
# 
_chem_comp.id                                    7PN 
_chem_comp.name                                  "N-(1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 F N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-06 
_chem_comp.pdbx_modified_date                    2024-01-12 
_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                        291.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7PN 
_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        8IJK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
7PN N1  N1  N 0 1 N N N N N N 101.369 103.238 100.930 0.417  -0.023 0.416  N1  7PN 1  
7PN C2  C1  C 0 1 Y N N N N N 99.492  104.594 100.190 -1.934 0.545  0.102  C2  7PN 2  
7PN C3  C2  C 0 1 Y N N N N N 97.648  106.069 99.440  -4.337 0.942  -0.197 C3  7PN 3  
7PN C4  C3  C 0 1 Y N N N N N 99.754  106.976 99.846  -3.605 -1.255 0.146  C4  7PN 4  
7PN C7  C4  C 0 1 N N N N N N 97.489  107.540 99.145  -5.587 0.097  -0.226 C7  7PN 5  
7PN C8  C5  C 0 1 Y N N N N N 96.734  104.953 99.393  -4.080 2.272  -0.330 C8  7PN 6  
7PN C9  C6  C 0 1 N N N N N N 98.866  108.151 99.400  -5.104 -1.353 0.000  C9  7PN 7  
7PN C10 C7  C 0 1 Y N N N N N 101.076 106.895 100.209 -2.607 -2.159 0.359  C10 7PN 8  
7PN C11 C8  C 0 1 Y N N N N N 97.179  103.692 99.730  -2.770 2.750  -0.246 C11 7PN 9  
7PN C12 C9  C 0 1 Y N N N N N 101.607 105.667 100.564 -1.280 -1.739 0.447  C12 7PN 10 
7PN C13 C10 C 0 1 N N N N N N 101.610 102.979 102.328 1.387  -0.830 -0.057 C13 7PN 11 
7PN C15 C11 C 0 1 Y N N N N N 103.640 101.424 103.018 3.121  0.881  0.458  C15 7PN 12 
7PN C18 C12 C 0 1 Y N N N N N 101.817 99.271  103.331 5.113  -0.794 -0.509 C18 7PN 13 
7PN C19 C13 C 0 1 Y N N N N N 101.313 100.639 102.903 3.801  -1.215 -0.534 C19 7PN 14 
7PN C1  C14 C 0 1 Y N N N N N 99.001  105.827 99.843  -3.260 0.087  0.019  C1  7PN 15 
7PN O1  O1  O 0 1 N N N N N N 101.365 103.810 103.131 1.104  -1.928 -0.495 O1  7PN 16 
7PN C5  C15 C 0 1 Y N N N N N 98.561  103.470 100.138 -1.705 1.922  -0.034 C5  7PN 17 
7PN C6  C16 C 0 1 Y N N N N N 100.826 104.519 100.553 -0.920 -0.410 0.324  C6  7PN 18 
7PN C14 C17 C 0 1 Y N N N N N 102.157 101.630 102.758 2.793  -0.380 -0.044 C14 7PN 19 
7PN C16 C18 C 0 1 Y N N N N N 104.077 100.242 103.387 4.436  1.296  0.468  C16 7PN 20 
7PN C17 C19 C 0 1 Y N N N N N 103.095 99.090  103.554 5.432  0.461  -0.015 C17 7PN 21 
7PN F1  F1  F 0 1 N N N N N N 103.533 97.860  103.938 6.720  0.868  0.007  F1  7PN 22 
7PN H10 H1  H 0 1 N N N N N N 101.574 102.545 100.238 0.648  0.826  0.823  H10 7PN 23 
7PN H2  H2  H 0 1 N N N N N N 96.738  107.988 99.813  -6.265 0.398  0.573  H2  7PN 24 
7PN H3  H3  H 0 1 N N N N N N 97.187  107.693 98.098  -6.080 0.184  -1.194 H3  7PN 25 
7PN H4  H4  H 0 1 N N N N N N 95.707  105.105 99.095  -4.893 2.962  -0.499 H4  7PN 26 
7PN H5  H5  H 0 1 N N N N N N 99.262  108.606 98.480  -5.361 -1.974 -0.857 H5  7PN 27 
7PN H6  H6  H 0 1 N N N N N N 98.809  108.913 100.191 -5.546 -1.761 0.910  H6  7PN 28 
7PN H7  H7  H 0 1 N N N N N N 101.695 107.780 100.217 -2.846 -3.207 0.461  H7  7PN 29 
7PN H8  H8  H 0 1 N N N N N N 96.494  102.858 99.691  -2.593 3.809  -0.355 H8  7PN 30 
7PN H9  H9  H 0 1 N N N N N N 102.645 105.601 100.854 -0.509 -2.476 0.617  H9  7PN 31 
7PN H11 H10 H 0 1 N N N N N N 104.331 102.246 102.900 2.346  1.532  0.834  H11 7PN 32 
7PN H13 H11 H 0 1 N N N N N N 101.124 98.451  103.451 5.893  -1.441 -0.884 H13 7PN 33 
7PN H14 H12 H 0 1 N N N N N N 100.260 100.794 102.719 3.553  -2.193 -0.919 H14 7PN 34 
7PN H1  H13 H 0 1 N N N N N N 98.895  102.477 100.401 -0.703 2.321  0.027  H1  7PN 35 
7PN H12 H14 H 0 1 N N N N N N 105.130 100.087 103.572 4.690  2.272  0.853  H12 7PN 36 
# 
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 
7PN C7  C9  SING N N 1  
7PN C7  C3  SING N N 2  
7PN C8  C3  DOUB Y N 3  
7PN C8  C11 SING Y N 4  
7PN C9  C4  SING N N 5  
7PN C3  C1  SING Y N 6  
7PN C11 C5  DOUB Y N 7  
7PN C1  C4  DOUB Y N 8  
7PN C1  C2  SING Y N 9  
7PN C4  C10 SING Y N 10 
7PN C5  C2  SING Y N 11 
7PN C2  C6  DOUB Y N 12 
7PN C10 C12 DOUB Y N 13 
7PN C6  C12 SING Y N 14 
7PN C6  N1  SING N N 15 
7PN N1  C13 SING N N 16 
7PN C13 C14 SING N N 17 
7PN C13 O1  DOUB N N 18 
7PN C14 C19 DOUB Y N 19 
7PN C14 C15 SING Y N 20 
7PN C19 C18 SING Y N 21 
7PN C15 C16 DOUB Y N 22 
7PN C18 C17 DOUB Y N 23 
7PN C16 C17 SING Y N 24 
7PN C17 F1  SING N N 25 
7PN N1  H10 SING N N 26 
7PN C7  H2  SING N N 27 
7PN C7  H3  SING N N 28 
7PN C8  H4  SING N N 29 
7PN C9  H5  SING N N 30 
7PN C9  H6  SING N N 31 
7PN C10 H7  SING N N 32 
7PN C11 H8  SING N N 33 
7PN C12 H9  SING N N 34 
7PN C15 H11 SING N N 35 
7PN C18 H13 SING N N 36 
7PN C19 H14 SING N N 37 
7PN C5  H1  SING N N 38 
7PN C16 H12 SING N N 39 
# 
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 
7PN InChI            InChI                1.06  "InChI=1S/C19H14FNO/c20-15-9-6-14(7-10-15)19(22)21-17-11-8-13-5-4-12-2-1-3-16(17)18(12)13/h1-3,6-11H,4-5H2,(H,21,22)" 
7PN InChIKey         InChI                1.06  VROYHHCUXRMIQY-UHFFFAOYSA-N                                                                                           
7PN SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1)C(=O)Nc2ccc3CCc4cccc2c34"                                                                                 
7PN SMILES           CACTVS               3.385 "Fc1ccc(cc1)C(=O)Nc2ccc3CCc4cccc2c34"                                                                                 
7PN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c3c(ccc(c3c1)NC(=O)c4ccc(cc4)F)CC2"                                                                             
7PN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c3c(ccc(c3c1)NC(=O)c4ccc(cc4)F)CC2"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           7PN 
_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}-(1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-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 
7PN "Create component" 2023-03-06 PDBC 
7PN "Initial release"  2024-01-17 RCSB 
# 
