data_JFI
# 
_chem_comp.id                                    JFI 
_chem_comp.name                                  "~{N}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-26 
_chem_comp.pdbx_modified_date                    2023-05-05 
_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                        325.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JFI 
_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        7ZLT 
_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 
JFI C02  C1  C 0 1 N N N 20.136 5.982 59.795 0.669  -1.304 -0.288 C02  JFI 1  
JFI C04  C2  C 0 1 N N N 22.025 6.982 58.379 3.010  -0.654 -0.108 C04  JFI 2  
JFI C05  C3  C 0 1 N N N 23.060 5.836 58.238 3.859  0.336  0.693  C05  JFI 3  
JFI C07  C4  C 0 1 N N N 23.234 5.644 56.052 6.141  0.966  1.201  C07  JFI 4  
JFI C08  C5  C 0 1 N N N 24.101 5.768 54.794 7.601  0.757  0.787  C08  JFI 5  
JFI C10  C6  C 0 1 N N N 25.924 5.316 56.142 6.928  0.431  -1.489 C10  JFI 6  
JFI C11  C7  C 0 1 N N N 25.065 5.426 57.405 5.462  0.637  -1.098 C11  JFI 7  
JFI C12  C8  C 0 1 Y N N 19.333 5.949 61.109 -0.749 -1.174 0.112  C12  JFI 8  
JFI C13  C9  C 0 1 Y N N 19.642 6.811 62.147 -1.120 -0.243 1.083  C13  JFI 9  
JFI C14  C10 C 0 1 Y N N 18.923 6.760 63.334 -2.445 -0.128 1.452  C14  JFI 10 
JFI C15  C11 C 0 1 Y N N 17.900 5.836 63.484 -3.403 -0.932 0.862  C15  JFI 11 
JFI C16  C12 C 0 1 N N N 17.147 5.789 64.810 -4.848 -0.800 1.270  C16  JFI 12 
JFI C17  C13 C 0 1 Y N N 15.688 5.428 64.665 -5.526 0.221  0.394  C17  JFI 13 
JFI C18  C14 C 0 1 Y N N 15.158 4.333 65.326 -6.141 -0.156 -0.790 C18  JFI 14 
JFI C19  C15 C 0 1 Y N N 13.810 4.061 65.167 -6.754 0.808  -1.568 C19  JFI 15 
JFI C21  C16 C 0 1 Y N N 13.536 5.882 63.773 -6.186 2.467  -0.075 C21  JFI 16 
JFI C22  C17 C 0 1 Y N N 14.863 6.214 63.887 -5.554 1.559  0.754  C22  JFI 17 
JFI C23  C18 C 0 1 Y N N 17.591 4.967 62.450 -3.041 -1.857 -0.101 C23  JFI 18 
JFI C24  C19 C 0 1 Y N N 18.312 5.018 61.266 -1.721 -1.979 -0.483 C24  JFI 19 
JFI N03  N1  N 0 1 N N N 21.232 6.940 59.615 1.606  -0.525 0.289  N03  JFI 20 
JFI N06  N2  N 0 1 N N N 23.839 6.042 57.228 5.267  0.208  0.295  N06  JFI 21 
JFI N20  N3  N 0 1 Y N N 13.055 4.821 64.400 -6.757 2.073  -1.196 N20  JFI 22 
JFI O01  O1  O 0 1 N N N 19.900 5.183 58.946 0.990  -2.115 -1.134 O01  JFI 23 
JFI O09  O2  O 0 1 N N N 25.426 6.000 55.059 7.764  1.150  -0.579 O09  JFI 24 
JFI H041 H1  H 0 0 N N N 22.567 7.939 58.351 3.108  -0.439 -1.172 H041 JFI 25 
JFI H042 H2  H 0 0 N N N 21.333 6.927 57.525 3.352  -1.669 0.091  H042 JFI 26 
JFI H051 H3  H 0 0 N N N 22.527 4.885 58.094 3.516  1.352  0.494  H051 JFI 27 
JFI H052 H4  H 0 0 N N N 23.665 5.782 59.155 3.760  0.121  1.757  H052 JFI 28 
JFI H071 H5  H 0 0 N N N 22.335 6.261 55.907 5.999  0.615  2.223  H071 JFI 29 
JFI H072 H6  H 0 0 N N N 22.942 4.589 56.160 5.894  2.027  1.142  H072 JFI 30 
JFI H081 H7  H 0 0 N N N 23.717 6.602 54.188 8.249  1.363  1.420  H081 JFI 31 
JFI H082 H8  H 0 0 N N N 24.020 4.832 54.223 7.863  -0.295 0.897  H082 JFI 32 
JFI H101 H9  H 0 0 N N N 26.004 4.253 55.871 7.170  -0.631 -1.445 H101 JFI 33 
JFI H102 H10 H 0 0 N N N 26.924 5.713 56.370 7.090  0.799  -2.502 H102 JFI 34 
JFI H111 H11 H 0 0 N N N 24.884 4.409 57.784 5.205  1.691  -1.194 H111 JFI 35 
JFI H112 H12 H 0 0 N N N 25.631 6.001 58.153 4.824  0.045  -1.754 H112 JFI 36 
JFI H131 H13 H 0 0 N N N 20.444 7.525 62.033 -0.373 0.385  1.545  H131 JFI 37 
JFI H141 H14 H 0 0 N N N 19.160 7.439 64.139 -2.734 0.592  2.204  H141 JFI 38 
JFI H162 H15 H 0 0 N N N 17.628 5.040 65.456 -5.346 -1.763 1.159  H162 JFI 39 
JFI H161 H16 H 0 0 N N N 17.215 6.780 65.283 -4.904 -0.480 2.311  H161 JFI 40 
JFI H181 H17 H 0 0 N N N 15.780 3.707 65.949 -6.142 -1.191 -1.101 H181 JFI 41 
JFI H191 H18 H 0 0 N N N 13.372 3.216 65.678 -7.235 0.522  -2.492 H191 JFI 42 
JFI H211 H19 H 0 0 N N N 12.881 6.491 63.168 -6.213 3.511  0.200  H211 JFI 43 
JFI H221 H20 H 0 0 N N N 15.256 7.079 63.374 -5.088 1.888  1.671  H221 JFI 44 
JFI H231 H21 H 0 0 N N N 16.790 4.251 62.566 -3.795 -2.482 -0.558 H231 JFI 45 
JFI H241 H22 H 0 0 N N N 18.080 4.333 60.464 -1.441 -2.698 -1.239 H241 JFI 46 
JFI H031 H23 H 0 0 N N N 21.445 7.581 60.352 1.350  0.119  0.967  H031 JFI 47 
# 
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 
JFI C08 O09  SING N N 1  
JFI C08 C07  SING N N 2  
JFI O09 C10  SING N N 3  
JFI C07 N06  SING N N 4  
JFI C10 C11  SING N N 5  
JFI N06 C11  SING N N 6  
JFI N06 C05  SING N N 7  
JFI C05 C04  SING N N 8  
JFI C04 N03  SING N N 9  
JFI O01 C02  DOUB N N 10 
JFI N03 C02  SING N N 11 
JFI C02 C12  SING N N 12 
JFI C12 C24  DOUB Y N 13 
JFI C12 C13  SING Y N 14 
JFI C24 C23  SING Y N 15 
JFI C13 C14  DOUB Y N 16 
JFI C23 C15  DOUB Y N 17 
JFI C14 C15  SING Y N 18 
JFI C15 C16  SING N N 19 
JFI C21 C22  DOUB Y N 20 
JFI C21 N20  SING Y N 21 
JFI C22 C17  SING Y N 22 
JFI N20 C19  DOUB Y N 23 
JFI C17 C16  SING N N 24 
JFI C17 C18  DOUB Y N 25 
JFI C19 C18  SING Y N 26 
JFI C04 H041 SING N N 27 
JFI C04 H042 SING N N 28 
JFI C05 H051 SING N N 29 
JFI C05 H052 SING N N 30 
JFI C07 H071 SING N N 31 
JFI C07 H072 SING N N 32 
JFI C08 H081 SING N N 33 
JFI C08 H082 SING N N 34 
JFI C10 H101 SING N N 35 
JFI C10 H102 SING N N 36 
JFI C11 H111 SING N N 37 
JFI C11 H112 SING N N 38 
JFI C13 H131 SING N N 39 
JFI C14 H141 SING N N 40 
JFI C16 H162 SING N N 41 
JFI C16 H161 SING N N 42 
JFI C18 H181 SING N N 43 
JFI C19 H191 SING N N 44 
JFI C21 H211 SING N N 45 
JFI C22 H221 SING N N 46 
JFI C23 H231 SING N N 47 
JFI C24 H241 SING N N 48 
JFI N03 H031 SING N N 49 
# 
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 
JFI InChI            InChI                1.06  "InChI=1S/C19H23N3O2/c23-19(21-9-10-22-11-13-24-14-12-22)18-3-1-16(2-4-18)15-17-5-7-20-8-6-17/h1-8H,9-15H2,(H,21,23)" 
JFI InChIKey         InChI                1.06  ZOOXQEDPDUAHGO-UHFFFAOYSA-N                                                                                           
JFI SMILES_CANONICAL CACTVS               3.385 "O=C(NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2"                                                                                 
JFI SMILES           CACTVS               3.385 "O=C(NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2"                                                                                 
JFI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2ccncc2)C(=O)NCCN3CCOCC3"                                                                                 
JFI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2ccncc2)C(=O)NCCN3CCOCC3"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           JFI 
_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-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)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 
JFI "Create component"  2022-04-26 PDBE 
JFI "Modify descriptor" 2022-08-22 RCSB 
JFI "Initial release"   2023-05-10 RCSB 
# 
