data_L83
# 
_chem_comp.id                                    L83 
_chem_comp.name                                  "N-(2-amino-4-methylpyridin-3-yl)-2-(3-chlorophenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-15 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        275.733 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L83 
_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        7GC4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
L83 N1  N1  N  0 1 N N N N N N 8.412  -0.888 18.172 -3.088 -2.258 1.164  N1  L83 1  
L83 C4  C1  C  0 1 Y N N N N N 7.363  -0.121 18.484 -3.475 -1.220 0.321  C4  L83 2  
L83 C5  C2  C  0 1 Y N N N N N 6.948  0.060  19.825 -2.785 -0.006 0.356  C5  L83 3  
L83 C6  C3  C  0 1 N N N N N N 8.813  -0.101 21.380 -0.461 0.336  0.743  C6  L83 4  
L83 C7  C4  C  0 1 N N N N N N 9.328  -0.863 22.586 0.714  0.415  1.684  C7  L83 5  
L83 C8  C5  C  0 1 Y N N N N N 10.823 -0.725 22.749 1.982  0.594  0.891  C8  L83 6  
L83 C10 C6  C  0 1 Y N N N N N 12.736 0.262  23.840 3.598  2.029  -0.141 C10 L83 7  
L83 C13 C7  C  0 1 Y N N N N N 11.680 -1.340 21.844 2.690  -0.513 0.461  C13 L83 8  
L83 N   N2  N  0 1 Y N N N N N 6.706  0.496  17.472 -4.490 -1.393 -0.510 N   L83 9  
L83 N2  N3  N  0 1 N N N N N N 7.649  -0.567 20.885 -1.706 0.175  1.232  N2  L83 10 
L83 C1  C8  C  0 1 Y N N N N N 5.848  0.881  20.104 -3.184 1.019  -0.492 C1  L83 11 
L83 C11 C9  C  0 1 Y N N N N N 13.585 -0.330 22.920 4.310  0.923  -0.565 C11 L83 12 
L83 C2  C10 C  0 1 Y N N N N N 5.192  1.478  19.035 -4.258 0.793  -1.343 C2  L83 13 
L83 C9  C11 C  0 1 Y N N N N N 11.366 0.057  23.760 2.435  1.864  0.588  C9  L83 14 
L83 C12 C12 C  0 1 Y N N N N N 13.042 -1.151 21.954 3.855  -0.349 -0.267 C12 L83 15 
L83 C   C13 C  0 1 N N N N N N 5.379  1.122  21.517 -2.470 2.346  -0.489 C   L83 16 
L83 O   O1  O  0 1 N N N N N N 9.402  0.874  20.922 -0.285 0.416  -0.454 O   L83 17 
L83 C3  C14 C  0 1 Y N N N N N 5.645  1.260  17.756 -4.889 -0.435 -1.326 C3  L83 18 
L83 CL  CL1 CL 0 0 N N N N N N 14.100 -2.061 20.914 4.745  -1.738 -0.807 CL  L83 19 
L83 H1  H1  H  0 1 N N N N N N 8.548  -0.880 17.181 -2.296 -2.165 1.716  H1  L83 20 
L83 H2  H2  H  0 1 N N N N N N 9.230  -0.533 18.624 -3.612 -3.073 1.202  H2  L83 21 
L83 H3  H3  H  0 1 N N N N N N 8.835  -0.473 23.489 0.583  1.263  2.357  H3  L83 22 
L83 H4  H4  H  0 1 N N N N N N 9.081  -1.928 22.465 0.775  -0.504 2.266  H4  L83 23 
L83 H5  H5  H  0 1 N N N N N N 13.142 0.886  24.623 3.954  3.022  -0.373 H5  L83 24 
L83 H6  H6  H  0 1 N N N N N N 11.281 -1.964 21.058 2.334  -1.506 0.694  H6  L83 25 
L83 H7  H7  H  0 1 N N N N N N 7.261  -1.397 21.286 -1.857 0.185  2.190  H7  L83 26 
L83 H8  H8  H  0 1 N N N N N N 14.650 -0.153 22.958 5.221  1.052  -1.130 H8  L83 27 
L83 H9  H9  H  0 1 N N N N N N 4.332  2.109  19.208 -4.593 1.569  -2.015 H9  L83 28 
L83 H10 H10 H  0 1 N N N N N N 10.715 0.511  24.492 1.879  2.729  0.920  H10 L83 29 
L83 H11 H11 H  0 1 N N N N N N 4.634  0.361  21.791 -1.731 2.363  -1.291 H11 L83 30 
L83 H12 H12 H  0 1 N N N N N N 6.236  1.060  22.203 -3.191 3.148  -0.642 H12 L83 31 
L83 H13 H13 H  0 1 N N N N N N 4.925  2.121  21.587 -1.969 2.486  0.469  H13 L83 32 
L83 H14 H14 H  0 1 N N N N N N 5.118  1.729  16.939 -5.721 -0.614 -1.990 H14 L83 33 
# 
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 
L83 N   C3  DOUB Y N 1  
L83 N   C4  SING Y N 2  
L83 C3  C2  SING Y N 3  
L83 N1  C4  SING N N 4  
L83 C4  C5  DOUB Y N 5  
L83 C2  C1  DOUB Y N 6  
L83 C5  C1  SING Y N 7  
L83 C5  N2  SING N N 8  
L83 C1  C   SING N N 9  
L83 N2  C6  SING N N 10 
L83 CL  C12 SING N N 11 
L83 O   C6  DOUB N N 12 
L83 C6  C7  SING N N 13 
L83 C13 C12 DOUB Y N 14 
L83 C13 C8  SING Y N 15 
L83 C12 C11 SING Y N 16 
L83 C7  C8  SING N N 17 
L83 C8  C9  DOUB Y N 18 
L83 C11 C10 DOUB Y N 19 
L83 C9  C10 SING Y N 20 
L83 N1  H1  SING N N 21 
L83 N1  H2  SING N N 22 
L83 C7  H3  SING N N 23 
L83 C7  H4  SING N N 24 
L83 C10 H5  SING N N 25 
L83 C13 H6  SING N N 26 
L83 N2  H7  SING N N 27 
L83 C11 H8  SING N N 28 
L83 C2  H9  SING N N 29 
L83 C9  H10 SING N N 30 
L83 C   H11 SING N N 31 
L83 C   H12 SING N N 32 
L83 C   H13 SING N N 33 
L83 C3  H14 SING N N 34 
# 
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 
L83 SMILES           ACDLabs              12.01 "Nc1nccc(C)c1NC(=O)Cc1cccc(Cl)c1"                                                                              
L83 InChI            InChI                1.06  "InChI=1S/C14H14ClN3O/c1-9-5-6-17-14(16)13(9)18-12(19)8-10-3-2-4-11(15)7-10/h2-7H,8H2,1H3,(H2,16,17)(H,18,19)" 
L83 InChIKey         InChI                1.06  HMBNRINOSXPSCN-UHFFFAOYSA-N                                                                                    
L83 SMILES_CANONICAL CACTVS               3.385 "Cc1ccnc(N)c1NC(=O)Cc2cccc(Cl)c2"                                                                              
L83 SMILES           CACTVS               3.385 "Cc1ccnc(N)c1NC(=O)Cc2cccc(Cl)c2"                                                                              
L83 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)N"                                                                              
L83 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)N"                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
L83 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-amino-4-methylpyridin-3-yl)-2-(3-chlorophenyl)acetamide"       
L83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-azanyl-4-methyl-pyridin-3-yl)-2-(3-chlorophenyl)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 
L83 "Create component" 2023-08-15 RCSB 
L83 "Initial release"  2023-11-08 RCSB 
# 
