data_A1JGB
# 
_chem_comp.id                                    A1JGB 
_chem_comp.name                                  "~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-2-pyridin-3-yl-~{N}-(thiophen-2-ylmethyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-11 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        348.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGB 
_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        9RI5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1JGB C13  C1  C 0 1 Y N N N N N -22.262 -2.632 -30.654 1.941  -2.966 -0.103 C13  A1JGB 1  
A1JGB C15  C2  C 0 1 Y N N N N N -22.405 -2.042 -32.912 0.855  -4.699 -1.138 C15  A1JGB 2  
A1JGB C17  C3  C 0 1 N N N N N N -23.052 -4.817 -28.088 -1.523 -0.507 0.826  C17  A1JGB 3  
A1JGB C20  C4  C 0 1 Y N N N N N -25.438 -4.464 -27.867 -3.170 1.262  0.594  C20  A1JGB 4  
A1JGB C21  C5  C 0 1 Y N N N N N -25.156 -5.733 -27.319 -3.074 0.644  -0.645 C21  A1JGB 5  
A1JGB C22  C6  C 0 1 Y N N N N N -26.113 -6.371 -26.477 -4.001 0.934  -1.633 C22  A1JGB 6  
A1JGB C24  C7  C 0 1 Y N N N N N -27.617 -4.472 -26.766 -5.114 2.450  -0.154 C24  A1JGB 7  
A1JGB O01  O1  O 0 1 N N N N N N -19.498 -5.039 -29.086 0.270  1.356  0.066  O01  A1JGB 8  
A1JGB C02  C8  C 0 1 N N N N N N -20.476 -4.886 -28.388 0.739  0.364  0.582  C02  A1JGB 9  
A1JGB C03  C9  C 0 1 N N N N N N -20.282 -4.628 -26.891 2.231  0.241  0.759  C03  A1JGB 10 
A1JGB C04  C10 C 0 1 Y N N N N N -18.859 -4.860 -26.330 2.905  1.474  0.216  C04  A1JGB 11 
A1JGB C05  C11 C 0 1 Y N N N N N -17.959 -3.811 -26.230 3.297  1.532  -1.108 C05  A1JGB 12 
A1JGB N06  N1  N 0 1 Y N N N N N -16.706 -3.991 -25.762 3.887  2.608  -1.591 N06  A1JGB 13 
A1JGB C07  C12 C 0 1 Y N N N N N -16.361 -5.161 -25.292 4.126  3.664  -0.839 C07  A1JGB 14 
A1JGB C08  C13 C 0 1 Y N N N N N -17.170 -6.278 -25.380 3.762  3.679  0.495  C08  A1JGB 15 
A1JGB C09  C14 C 0 1 Y N N N N N -18.464 -6.123 -25.895 3.135  2.568  1.036  C09  A1JGB 16 
A1JGB N10  N2  N 0 1 N N N N N N -21.854 -4.974 -28.937 -0.073 -0.628 0.998  N10  A1JGB 17 
A1JGB C11  C15 C 0 1 N N N N N N -22.006 -5.247 -30.367 0.494  -1.826 1.622  C11  A1JGB 18 
A1JGB C12  C16 C 0 1 Y N N N N N -22.150 -3.932 -31.142 0.788  -2.853 0.560  C12  A1JGB 19 
A1JGB C14  C17 C 0 1 Y N N N N N -22.378 -1.615 -31.596 1.978  -3.985 -1.039 C14  A1JGB 20 
A1JGB S16  S1  S 0 1 Y N N N N N -22.261 -3.762 -32.855 -0.335 -4.088 0.004  S16  A1JGB 21 
A1JGB C18  C18 C 0 1 N N N N N N -23.721 -6.166 -27.792 -1.883 -0.290 -0.659 C18  A1JGB 22 
A1JGB C19  C19 C 0 1 N N N N N N -24.217 -4.035 -28.708 -2.049 0.782  1.492  C19  A1JGB 23 
A1JGB C23  C20 C 0 1 Y N N N N N -27.340 -5.743 -26.207 -5.019 1.834  -1.388 C23  A1JGB 24 
A1JGB C25  C21 C 0 1 Y N N N N N -26.675 -3.833 -27.593 -4.193 2.163  0.839  C25  A1JGB 25 
A1JGB H131 H1  H 0 0 N N N N N N -22.259 -2.424 -29.594 2.780  -2.310 0.075  H131 A1JGB 26 
A1JGB H151 H2  H 0 0 N N N N N N -22.497 -1.426 -33.794 0.702  -5.528 -1.812 H151 A1JGB 27 
A1JGB H171 H3  H 0 0 N N N N N N -22.771 -4.342 -27.136 -2.033 -1.385 1.224  H171 A1JGB 28 
A1JGB H221 H4  H 0 0 N N N N N N -25.895 -7.337 -26.047 -3.927 0.454  -2.597 H221 A1JGB 29 
A1JGB H241 H5  H 0 0 N N N N N N -28.560 -3.989 -26.556 -5.910 3.154  0.039  H241 A1JGB 30 
A1JGB H032 H6  H 0 0 N N N N N N -20.969 -5.292 -26.346 2.464  0.136  1.819  H032 A1JGB 31 
A1JGB H031 H7  H 0 0 N N N N N N -20.552 -3.580 -26.695 2.589  -0.636 0.220  H031 A1JGB 32 
A1JGB H051 H8  H 0 0 N N N N N N -18.269 -2.822 -26.535 3.118  0.685  -1.755 H051 A1JGB 33 
A1JGB H071 H9  H 0 0 N N N N N N -15.398 -5.259 -24.812 4.611  4.527  -1.270 H071 A1JGB 34 
A1JGB H081 H10 H 0 0 N N N N N N -16.814 -7.246 -25.060 3.961  4.547  1.106  H081 A1JGB 35 
A1JGB H091 H11 H 0 0 N N N N N N -19.140 -6.964 -25.953 2.836  2.553  2.074  H091 A1JGB 36 
A1JGB H112 H12 H 0 0 N N N N N N -22.903 -5.863 -30.526 1.416  -1.564 2.140  H112 A1JGB 37 
A1JGB H111 H13 H 0 0 N N N N N N -21.120 -5.788 -30.730 -0.220 -2.236 2.336  H111 A1JGB 38 
A1JGB H141 H14 H 0 0 N N N N N N -22.442 -0.572 -31.321 2.848  -4.183 -1.648 H141 A1JGB 39 
A1JGB H182 H15 H 0 0 N N N N N N -23.771 -6.792 -28.695 -1.048 0.169  -1.187 H182 A1JGB 40 
A1JGB H181 H16 H 0 0 N N N N N N -23.187 -6.709 -26.998 -2.152 -1.238 -1.125 H181 A1JGB 41 
A1JGB H191 H17 H 0 0 N N N N N N -24.048 -2.951 -28.628 -2.431 0.566  2.490  H191 A1JGB 42 
A1JGB H192 H18 H 0 0 N N N N N N -24.354 -4.308 -29.765 -1.258 1.530  1.542  H192 A1JGB 43 
A1JGB H231 H19 H 0 0 N N N N N N -28.070 -6.228 -25.575 -5.738 2.059  -2.161 H231 A1JGB 44 
A1JGB H251 H20 H 0 0 N N N N N N -26.895 -2.864 -28.017 -4.268 2.642  1.804  H251 A1JGB 45 
# 
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 
A1JGB C02 O01  DOUB N N 1  
A1JGB C04 C03  SING N N 2  
A1JGB C05 C04  DOUB Y N 3  
A1JGB N06 C05  SING Y N 4  
A1JGB C07 N06  DOUB Y N 5  
A1JGB C08 C07  SING Y N 6  
A1JGB C09 C08  DOUB Y N 7  
A1JGB C03 C02  SING N N 8  
A1JGB N10 C02  SING N N 9  
A1JGB C12 C11  SING N N 10 
A1JGB C13 C12  DOUB Y N 11 
A1JGB C14 C13  SING Y N 12 
A1JGB C15 C14  DOUB Y N 13 
A1JGB S16 C15  SING Y N 14 
A1JGB C11 N10  SING N N 15 
A1JGB C17 N10  SING N N 16 
A1JGB C18 C17  SING N N 17 
A1JGB C19 C17  SING N N 18 
A1JGB C20 C19  SING N N 19 
A1JGB C21 C20  DOUB Y N 20 
A1JGB C22 C21  SING Y N 21 
A1JGB C23 C22  DOUB Y N 22 
A1JGB C24 C23  SING Y N 23 
A1JGB C25 C24  DOUB Y N 24 
A1JGB C04 C09  SING Y N 25 
A1JGB C12 S16  SING Y N 26 
A1JGB C18 C21  SING N N 27 
A1JGB C20 C25  SING Y N 28 
A1JGB C13 H131 SING N N 29 
A1JGB C15 H151 SING N N 30 
A1JGB C17 H171 SING N N 31 
A1JGB C22 H221 SING N N 32 
A1JGB C24 H241 SING N N 33 
A1JGB C03 H032 SING N N 34 
A1JGB C03 H031 SING N N 35 
A1JGB C05 H051 SING N N 36 
A1JGB C07 H071 SING N N 37 
A1JGB C08 H081 SING N N 38 
A1JGB C09 H091 SING N N 39 
A1JGB C11 H112 SING N N 40 
A1JGB C11 H111 SING N N 41 
A1JGB C14 H141 SING N N 42 
A1JGB C18 H182 SING N N 43 
A1JGB C18 H181 SING N N 44 
A1JGB C19 H191 SING N N 45 
A1JGB C19 H192 SING N N 46 
A1JGB C23 H231 SING N N 47 
A1JGB C25 H251 SING N N 48 
# 
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 
A1JGB InChI            InChI                1.06  "InChI=1S/C21H20N2OS/c24-21(11-16-5-3-9-22-14-16)23(15-20-8-4-10-25-20)19-12-17-6-1-2-7-18(17)13-19/h1-10,14,19H,11-13,15H2" 
A1JGB InChIKey         InChI                1.06  FYMHTTNRRYHYMD-UHFFFAOYSA-N                                                                                                  
A1JGB SMILES_CANONICAL CACTVS               3.385 "O=C(Cc1cccnc1)N(Cc2sccc2)C3Cc4ccccc4C3"                                                                                     
A1JGB SMILES           CACTVS               3.385 "O=C(Cc1cccnc1)N(Cc2sccc2)C3Cc4ccccc4C3"                                                                                     
A1JGB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(C2)N(Cc3cccs3)C(=O)Cc4cccnc4"                                                                                 
A1JGB SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(C2)N(Cc3cccs3)C(=O)Cc4cccnc4"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JGB 
_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}-(2,3-dihydro-1~{H}-inden-2-yl)-2-pyridin-3-yl-~{N}-(thiophen-2-ylmethyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGB "Create component" 2025-06-11 PDBE 
A1JGB "Initial release"  2025-07-09 RCSB 
# 
