data_KOI
# 
_chem_comp.id                                    KOI 
_chem_comp.name                                  "2-(3-chlorophenyl)-N-(pyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-14 
_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                        246.692 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KOI 
_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        7GB5 
_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 
KOI N1  N1  N  0 1 Y N N N N N 6.714  0.670  17.417 -5.394 0.154  -0.131 N1  KOI 1  
KOI C4  C1  C  0 1 Y N N N N N 10.509 -0.723 22.742 1.633  1.039  0.326  C4  KOI 2  
KOI C5  C2  C  0 1 N N N N N N 9.035  -0.954 22.505 0.382  1.343  1.111  C5  KOI 3  
KOI C6  C3  C  0 1 N N N N N N 8.531  -0.149 21.324 -0.782 0.602  0.506  C6  KOI 4  
KOI C7  C4  C  0 1 Y N N N N N 6.712  0.022  19.728 -3.110 0.115  0.428  C7  KOI 5  
KOI C8  C5  C  0 1 Y N N N N N 5.545  0.744  19.936 -2.968 -1.111 -0.219 C8  KOI 6  
KOI C10 C6  C  0 1 Y N N N N N 5.593  1.362  17.648 -5.293 -1.005 -0.751 C10 KOI 7  
KOI O   O1  O  0 1 N N N N N N 9.106  0.855  20.926 -0.614 -0.103 -0.466 O   KOI 8  
KOI C3  C7  C  0 1 Y N N N N N 10.952 0.169  23.710 1.984  1.834  -0.749 C3  KOI 9  
KOI C2  C8  C  0 1 Y N N N N N 12.299 0.469  23.833 3.131  1.556  -1.469 C2  KOI 10 
KOI C1  C9  C  0 1 Y N N N N N 13.229 -0.127 22.996 3.928  0.484  -1.114 C1  KOI 11 
KOI C12 C10 C  0 1 Y N N N N N 11.446 -1.341 21.923 2.431  -0.030 0.686  C12 KOI 12 
KOI C   C11 C  0 1 Y N N N N N 12.784 -1.033 22.058 3.577  -0.312 -0.037 C   KOI 13 
KOI CL  CL1 CL 0 0 N N N N N N 13.939 -1.850 21.050 4.580  -1.655 0.414  CL  KOI 14 
KOI N   N2  N  0 1 N N N N N N 7.396  -0.601 20.783 -2.011 0.723  1.046  N   KOI 15 
KOI C11 C12 C  0 1 Y N N N N N 7.254  0.015  18.446 -4.358 0.724  0.451  C11 KOI 16 
KOI C9  C13 C  0 1 Y N N N N N 4.971  1.421  18.878 -4.084 -1.673 -0.816 C9  KOI 17 
KOI H1  H1  H  0 1 N N N N N N 8.477  -0.656 23.405 0.516  1.027  2.145  H1  KOI 18 
KOI H2  H2  H  0 1 N N N N N N 8.868  -2.023 22.307 0.186  2.415  1.081  H2  KOI 19 
KOI H3  H3  H  0 1 N N N N N N 5.090  0.776  20.915 -2.011 -1.610 -0.254 H3  KOI 20 
KOI H4  H4  H  0 1 N N N N N N 5.150  1.905  16.826 -6.167 -1.439 -1.215 H4  KOI 21 
KOI H5  H5  H  0 1 N N N N N N 10.239 0.634  24.374 1.362  2.671  -1.027 H5  KOI 22 
KOI H6  H6  H  0 1 N N N N N N 12.626 1.171  24.585 3.405  2.177  -2.309 H6  KOI 23 
KOI H7  H7  H  0 1 N N N N N N 14.279 0.113  23.077 4.824  0.267  -1.676 H7  KOI 24 
KOI H8  H8  H  0 1 N N N N N N 11.128 -2.060 21.183 2.157  -0.651 1.526  H8  KOI 25 
KOI H9  H9  H  0 1 N N N N N N 7.006  -1.443 21.156 -2.135 1.232  1.862  H9  KOI 26 
KOI H10 H10 H  0 1 N N N N N N 8.159  -0.550 18.276 -4.480 1.674  0.950  H10 KOI 27 
KOI H11 H11 H  0 1 N N N N N N 4.058  1.983  19.010 -4.011 -2.622 -1.327 H11 KOI 28 
# 
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 
KOI N1  C10 DOUB Y N 1  
KOI N1  C11 SING Y N 2  
KOI C10 C9  SING Y N 3  
KOI C11 C7  DOUB Y N 4  
KOI C9  C8  DOUB Y N 5  
KOI C7  C8  SING Y N 6  
KOI C7  N   SING N N 7  
KOI N   C6  SING N N 8  
KOI O   C6  DOUB N N 9  
KOI CL  C   SING N N 10 
KOI C6  C5  SING N N 11 
KOI C12 C   DOUB Y N 12 
KOI C12 C4  SING Y N 13 
KOI C   C1  SING Y N 14 
KOI C5  C4  SING N N 15 
KOI C4  C3  DOUB Y N 16 
KOI C1  C2  DOUB Y N 17 
KOI C3  C2  SING Y N 18 
KOI C5  H1  SING N N 19 
KOI C5  H2  SING N N 20 
KOI C8  H3  SING N N 21 
KOI C10 H4  SING N N 22 
KOI C3  H5  SING N N 23 
KOI C2  H6  SING N N 24 
KOI C1  H7  SING N N 25 
KOI C12 H8  SING N N 26 
KOI N   H9  SING N N 27 
KOI C11 H10 SING N N 28 
KOI C9  H11 SING N N 29 
# 
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 
KOI SMILES           ACDLabs              12.01 "O=C(Nc1cccnc1)Cc1cccc(Cl)c1"                                                                 
KOI InChI            InChI                1.06  "InChI=1S/C13H11ClN2O/c14-11-4-1-3-10(7-11)8-13(17)16-12-5-2-6-15-9-12/h1-7,9H,8H2,(H,16,17)" 
KOI InChIKey         InChI                1.06  JXVSAHMJMLDNGG-UHFFFAOYSA-N                                                                   
KOI SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(CC(=O)Nc2cccnc2)c1"                                                                 
KOI SMILES           CACTVS               3.385 "Clc1cccc(CC(=O)Nc2cccnc2)c1"                                                                 
KOI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2"                                                               
KOI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2"                                                               
# 
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 
KOI "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chlorophenyl)-N-(pyridin-3-yl)acetamide"    
KOI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chlorophenyl)-~{N}-pyridin-3-yl-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 
KOI "Create component" 2023-08-14 RCSB 
KOI "Initial release"  2023-11-08 RCSB 
# 
