data_KFI
# 
_chem_comp.id                                    KFI 
_chem_comp.name                                  "2-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 Cl N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-03 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        404.852 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KFI 
_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        5SKG 
_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.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 
KFI C11  C1  C  0 1 Y N N 92.928 -13.839 7.109  -7.448  0.886  -0.246 C11  KFI 1  
KFI C13  C2  C  0 1 Y N N 94.019 -15.125 5.392  -9.143  -0.064 1.153  C13  KFI 2  
KFI C15  C3  C  0 1 Y N N 95.420 -14.050 7.138  -6.877  -0.807 1.372  C15  KFI 3  
KFI C17  C4  C  0 1 N N N 92.168 -8.972  14.093 1.668   0.236  -0.407 C17  KFI 4  
KFI C18  C5  C  0 1 Y N N 91.943 -7.791  15.028 3.048   -0.247 -0.165 C18  KFI 5  
KFI C20  C6  C  0 1 Y N N 91.220 -7.973  16.164 3.350   -1.612 -0.221 C20  KFI 6  
KFI C21  C7  C  0 1 Y N N 91.021 -6.866  17.030 4.649   -2.024 0.009  C21  KFI 7  
KFI C23  C8  C  0 1 Y N N 92.283 -5.410  15.627 5.360   0.150  0.339  C23  KFI 8  
KFI C24  C9  C  0 1 Y N N 92.499 -6.520  14.738 4.081   0.647  0.119  C24  KFI 9  
KFI C27  C10 C  0 1 N N N 93.535 -3.754  14.223 6.121   2.453  0.822  C27  KFI 10 
KFI C28  C11 C  0 1 N N N 92.693 -3.307  13.079 7.170   3.281  1.567  C28  KFI 11 
KFI C1   C12 C  0 1 Y N N 93.989 -9.825  12.536 -0.630  -0.200 -0.811 C1   KFI 12 
KFI C2   C13 C  0 1 Y N N 95.460 -9.906  12.427 -0.962  0.789  -1.758 C2   KFI 13 
KFI C3   C14 C  0 1 Y N N 96.099 -10.765 11.388 -2.238  1.211  -1.879 C3   KFI 14 
KFI C4   C15 C  0 1 Y N N 93.110 -10.508 11.599 -1.622  -0.731 -0.013 C4   KFI 15 
KFI C5   C16 C  0 1 Y N N 93.756 -11.365 10.569 -2.941  -0.270 -0.164 C5   KFI 16 
KFI N6   N1  N  0 1 Y N N 95.224 -11.473 10.486 -3.221  0.692  -1.095 N6   KFI 17 
KFI N7   N2  N  0 1 Y N N 93.222 -12.119 9.613  -4.079  -0.583 0.444  N7   KFI 18 
KFI C8   C17 C  0 1 Y N N 94.231 -13.593 7.707  -6.493  0.073  0.362  C8   KFI 19 
KFI C9   C18 C  0 1 Y N N 94.318 -12.710 8.917  -5.074  0.144  -0.065 C9   KFI 20 
KFI N10  N3  N  0 1 Y N N 95.522 -12.285 9.463  -4.599  0.937  -1.006 N10  KFI 21 
KFI C12  C19 C  0 1 Y N N 92.861 -14.634 5.935  -8.767  0.815  0.154  C12  KFI 22 
KFI C14  C20 C  0 1 Y N N 95.346 -14.841 5.987  -8.200  -0.877 1.757  C14  KFI 23 
KFI N16  N4  N  0 1 N N N 93.487 -8.946  13.480 0.686   -0.643 -0.686 N16  KFI 24 
KFI O19  O1  O  0 1 N N N 91.359 -9.900  13.905 1.423   1.425  -0.354 O19  KFI 25 
KFI N22  N5  N  0 1 Y N N 91.540 -5.602  16.744 5.600   -1.150 0.281  N22  KFI 26 
KFI CL25 CL1 CL 0 0 N N N 90.123 -7.106  18.419 5.035   -3.715 -0.058 CL25 KFI 27 
KFI N26  N6  N  0 1 N N N 92.799 -4.118  15.419 6.400   1.029  0.623  N26  KFI 28 
KFI C29  C21 C  0 1 N N N 93.487 -2.310  13.840 6.989   3.456  0.058  C29  KFI 29 
KFI H33  H1  H  0 1 N N N 92.032 -13.426 7.548  -7.155  1.573  -1.026 H33  KFI 30 
KFI H35  H2  H  0 1 N N N 93.963 -15.737 4.504  -10.177 -0.122 1.458  H35  KFI 31 
KFI H37  H3  H  0 1 N N N 96.375 -13.799 7.576  -6.141  -1.440 1.846  H37  KFI 32 
KFI H39  H4  H  0 1 N N N 90.805 -8.941  16.403 2.579   -2.335 -0.442 H39  KFI 33 
KFI H40  H6  H  0 1 N N N 93.089 -6.384  13.844 3.889   1.709  0.167  H40  KFI 34 
KFI H42  H7  H  0 1 N N N 94.456 -4.309  13.989 5.073   2.710  0.977  H42  KFI 35 
KFI H43  H8  H  0 1 N N N 92.981 -3.569  12.050 6.812   4.082  2.214  H43  KFI 36 
KFI H44  H9  H  0 1 N N N 91.597 -3.318  13.167 8.067   2.766  1.910  H44  KFI 37 
KFI H30  H10 H  0 1 N N N 96.079 -9.338  13.106 -0.193  1.211  -2.388 H30  KFI 38 
KFI H31  H11 H  0 1 N N N 97.173 -10.853 11.314 -2.481  1.970  -2.608 H31  KFI 39 
KFI H32  H12 H  0 1 N N N 92.037 -10.398 11.649 -1.389  -1.490 0.719  H32  KFI 40 
KFI H34  H13 H  0 1 N N N 91.908 -14.849 5.475  -9.506  1.448  -0.314 H34  KFI 41 
KFI H36  H14 H  0 1 N N N 96.244 -15.239 5.538  -8.501  -1.568 2.531  H36  KFI 42 
KFI H38  H15 H  0 1 N N N 94.099 -8.211  13.773 0.894   -1.584 -0.799 H38  KFI 43 
KFI H41  H17 H  0 1 N N N 92.017 -3.497  15.463 7.310   0.699  0.689  H41  KFI 44 
KFI H46  H18 H  0 1 N N N 92.979 -1.584  14.492 7.767   3.056  -0.592 H46  KFI 45 
KFI H45  H19 H  0 1 N N N 94.364 -1.835  13.376 6.512   4.373  -0.289 H45  KFI 46 
# 
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 
KFI C1  C2   SING Y N 1  
KFI C2  C3   DOUB Y N 2  
KFI C1  C4   DOUB Y N 3  
KFI C4  C5   SING Y N 4  
KFI C3  N6   SING Y N 5  
KFI C5  N6   SING Y N 6  
KFI C5  N7   DOUB Y N 7  
KFI N7  C9   SING Y N 8  
KFI C8  C9   SING N N 9  
KFI N6  N10  SING Y N 10 
KFI C9  N10  DOUB Y N 11 
KFI C8  C11  DOUB Y N 12 
KFI C11 C12  SING Y N 13 
KFI C12 C13  DOUB Y N 14 
KFI C13 C14  SING Y N 15 
KFI C8  C15  SING Y N 16 
KFI C14 C15  DOUB Y N 17 
KFI C1  N16  SING N N 18 
KFI N16 C17  SING N N 19 
KFI C17 C18  SING N N 20 
KFI C17 O19  DOUB N N 21 
KFI C18 C20  DOUB Y N 22 
KFI C20 C21  SING Y N 23 
KFI C21 N22  DOUB Y N 24 
KFI N22 C23  SING Y N 25 
KFI C18 C24  SING Y N 26 
KFI C23 C24  DOUB Y N 27 
KFI C23 N26  SING N N 28 
KFI N26 C27  SING N N 29 
KFI C27 C28  SING N N 30 
KFI C27 C29  SING N N 31 
KFI C28 C29  SING N N 32 
KFI C11 H33  SING N N 33 
KFI C13 H35  SING N N 34 
KFI C15 H37  SING N N 35 
KFI C20 H39  SING N N 36 
KFI C24 H40  SING N N 37 
KFI C27 H42  SING N N 38 
KFI C28 H43  SING N N 39 
KFI C28 H44  SING N N 40 
KFI C2  H30  SING N N 41 
KFI C3  H31  SING N N 42 
KFI C4  H32  SING N N 43 
KFI C12 H34  SING N N 44 
KFI C14 H36  SING N N 45 
KFI N16 H38  SING N N 46 
KFI N26 H41  SING N N 47 
KFI C29 H46  SING N N 48 
KFI C29 H45  SING N N 49 
KFI C21 CL25 SING N N 50 
# 
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 
KFI SMILES           ACDLabs              12.01 "Clc1nc(NC2CC2)cc(c1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1"                                                                                                         
KFI InChI            InChI                1.03  "InChI=1S/C21H17ClN6O/c22-17-10-14(11-18(25-17)23-15-6-7-15)21(29)24-16-8-9-28-19(12-16)26-20(27-28)13-4-2-1-3-5-13/h1-5,8-12,15H,6-7H2,(H,23,25)(H,24,29)" 
KFI InChIKey         InChI                1.03  VDZMLBAIUXWXLA-UHFFFAOYSA-N                                                                                                                                 
KFI SMILES_CANONICAL CACTVS               3.385 "Clc1cc(cc(NC2CC2)n1)C(=O)Nc3ccn4nc(nc4c3)c5ccccc5"                                                                                                         
KFI SMILES           CACTVS               3.385 "Clc1cc(cc(NC2CC2)n1)C(=O)Nc3ccn4nc(nc4c3)c5ccccc5"                                                                                                         
KFI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc(nc(c4)Cl)NC5CC5"                                                                                                       
KFI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc(nc(c4)Cl)NC5CC5"                                                                                                       
# 
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 
KFI "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide"   
KFI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-6-(cyclopropylamino)-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KFI "Create component" 2022-02-03 RCSB 
KFI "Initial release"  2022-10-12 RCSB 
# 
