data_IFE
# 
_chem_comp.id                                    IFE 
_chem_comp.name                                  "(4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 Cl N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-25 
_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                        329.787 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFE 
_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        5SEI 
_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 
IFE C02  C1  C  0 1 Y N N 94.139 -12.990 8.332  4.333  -0.315 -0.346 C02  IFE 1  
IFE N03  N1  N  0 1 Y N N 95.475 -12.772 8.479  4.449  -1.612 -0.175 N03  IFE 2  
IFE C05  C2  C  0 1 Y N N 94.430 -11.949 10.238 2.306  -1.064 -0.142 C05  IFE 3  
IFE C06  C3  C  0 1 N N N 94.109 -11.254 11.510 0.841  -1.110 -0.062 C06  IFE 4  
IFE C07  C4  C  0 1 N N N 92.795 -11.048 11.753 0.125  0.022  -0.181 C07  IFE 5  
IFE N09  N2  N  0 1 N N N 93.494 -13.648 7.242  5.394  0.573  -0.526 N09  IFE 6  
IFE C10  C5  C  0 1 N N N 94.251 -14.386 6.278  4.905  1.955  -0.688 C10  IFE 7  
IFE C11  C6  C  0 1 N N N 93.249 -14.817 5.251  5.581  2.811  0.404  C11  IFE 8  
IFE C13  C7  C  0 1 N N N 92.182 -14.209 7.294  6.319  0.534  0.627  C13  IFE 9  
IFE C17  C8  C  0 1 Y N N 92.485 -8.382  14.227 -3.363 -0.809 0.116  C17  IFE 10 
IFE C19  C9  C  0 1 Y N N 90.793 -8.912  15.937 -4.679 1.149  -0.099 C19  IFE 11 
IFE C20  C10 C  0 1 Y N N 91.051 -7.612  16.578 -5.812 0.427  0.059  C20  IFE 12 
IFE C21  C11 C  0 1 Y N N 92.018 -6.665  16.078 -5.744 -0.962 0.253  C21  IFE 13 
IFE C22  C12 C  0 1 Y N N 92.767 -7.031  14.898 -4.530 -1.578 0.282  C22  IFE 14 
IFE N01  N3  N  0 1 Y N N 93.500 -12.498 9.416  3.043  0.018  -0.327 N01  IFE 15 
IFE N04  N4  N  0 1 Y N N 95.643 -12.125 9.687  3.149  -2.126 -0.034 N04  IFE 16 
IFE C08  C13 C  0 1 N N N 96.901 -11.685 10.264 2.776  -3.527 0.178  C08  IFE 17 
IFE C12  C14 C  0 1 N N N 91.932 -14.766 5.936  6.845  1.985  0.762  C12  IFE 18 
IFE C14  C15 C  0 1 Y N N 92.434 -10.178 12.891 -1.345 -0.024 -0.101 C14  IFE 19 
IFE N15  N5  N  0 1 Y N N 91.508 -10.391 13.877 -2.151 1.021  -0.203 N15  IFE 20 
IFE N16  N6  N  0 1 Y N N 93.036 -8.975  13.131 -2.075 -1.125 0.095  N16  IFE 21 
IFE N18  N7  N  0 1 Y N N 91.549 -9.268  14.710 -3.463 0.541  -0.072 N18  IFE 22 
IFE CL23 CL1 CL 0 0 N N N 90.171 -7.265  17.998 -7.356 1.220  0.021  CL23 IFE 23 
IFE H24  H1  H  0 1 N N N 94.877 -10.933 12.198 0.338  -2.053 0.092  H24  IFE 24 
IFE H25  H2  H  0 1 N N N 92.035 -11.504 11.136 0.628  0.966  -0.335 H25  IFE 25 
IFE H29  H3  H  0 1 N N N 95.023 -13.749 5.822  5.176  2.331  -1.675 H29  IFE 26 
IFE H30  H4  H  0 1 N N N 94.726 -15.261 6.746  3.823  1.982  -0.563 H30  IFE 27 
IFE H32  H5  H  0 1 N N N 93.262 -14.132 4.390  5.859  3.789  0.010  H32  IFE 28 
IFE H31  H6  H  0 1 N N N 93.465 -15.840 4.909  4.929  2.914  1.271  H31  IFE 29 
IFE H35  H7  H  0 1 N N N 92.135 -15.006 8.051  5.787  0.237  1.531  H35  IFE 30 
IFE H36  H8  H  0 1 N N N 91.441 -13.432 7.533  7.143  -0.152 0.430  H36  IFE 31 
IFE H37  H9  H  0 1 N N N 90.066 -9.595  16.352 -4.741 2.217  -0.249 H37  IFE 32 
IFE H38  H10 H  0 1 N N N 92.176 -5.716  16.569 -6.649 -1.537 0.380  H38  IFE 33 
IFE H39  H11 H  0 1 N N N 93.514 -6.364  14.494 -4.464 -2.646 0.431  H39  IFE 34 
IFE H28  H12 H  0 1 N N N 97.727 -11.946 9.586  2.739  -3.735 1.247  H28  IFE 35 
IFE H27  H13 H  0 1 N N N 96.876 -10.595 10.409 1.797  -3.713 -0.263 H27  IFE 36 
IFE H26  H14 H  0 1 N N N 97.053 -12.181 11.234 3.515  -4.175 -0.293 H26  IFE 37 
IFE H34  H15 H  0 1 N N N 91.240 -14.116 5.380  7.650  2.176  0.053  H34  IFE 38 
IFE H33  H16 H  0 1 N N N 91.504 -15.777 6.013  7.168  2.190  1.783  H33  IFE 39 
# 
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 
IFE N01 C02  SING Y N 1  
IFE C02 N03  DOUB Y N 2  
IFE N03 N04  SING Y N 3  
IFE N01 C05  DOUB Y N 4  
IFE N04 C05  SING Y N 5  
IFE C05 C06  SING N N 6  
IFE C06 C07  DOUB N E 7  
IFE N04 C08  SING N N 8  
IFE C02 N09  SING N N 9  
IFE N09 C10  SING N N 10 
IFE C10 C11  SING N N 11 
IFE C11 C12  SING N N 12 
IFE N09 C13  SING N N 13 
IFE C12 C13  SING N N 14 
IFE C07 C14  SING N N 15 
IFE C14 N15  DOUB Y N 16 
IFE C14 N16  SING Y N 17 
IFE N16 C17  DOUB Y N 18 
IFE N15 N18  SING Y N 19 
IFE C17 N18  SING Y N 20 
IFE N18 C19  SING Y N 21 
IFE C19 C20  DOUB Y N 22 
IFE C20 C21  SING Y N 23 
IFE C17 C22  SING Y N 24 
IFE C21 C22  DOUB Y N 25 
IFE C20 CL23 SING N N 26 
IFE C06 H24  SING N N 27 
IFE C07 H25  SING N N 28 
IFE C10 H29  SING N N 29 
IFE C10 H30  SING N N 30 
IFE C11 H32  SING N N 31 
IFE C11 H31  SING N N 32 
IFE C13 H35  SING N N 33 
IFE C13 H36  SING N N 34 
IFE C19 H37  SING N N 35 
IFE C21 H38  SING N N 36 
IFE C22 H39  SING N N 37 
IFE C08 H28  SING N N 38 
IFE C08 H27  SING N N 39 
IFE C08 H26  SING N N 40 
IFE C12 H34  SING N N 41 
IFE C12 H33  SING N N 42 
# 
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 
IFE SMILES           ACDLabs              12.01 "Cn1nc(nc1/C=C/c1nc2ccc(Cl)cn2n1)N1CCCC1"                                                                             
IFE InChI            InChI                1.03  "InChI=1S/C15H16ClN7/c1-21-13(18-15(20-21)22-8-2-3-9-22)7-5-12-17-14-6-4-11(16)10-23(14)19-12/h4-7,10H,2-3,8-9H2,1H3" 
IFE InChIKey         InChI                1.03  PUNKGEQWLHDUQV-UHFFFAOYSA-N                                                                                           
IFE SMILES_CANONICAL CACTVS               3.385 "Cn1nc(nc1\C=C\c2nn3cc(Cl)ccc3n2)N4CCCC4"                                                                             
IFE SMILES           CACTVS               3.385 "Cn1nc(nc1C=Cc2nn3cc(Cl)ccc3n2)N4CCCC4"                                                                               
IFE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(nc(n1)N2CCCC2)/C=C/c3nc4ccc(cn4n3)Cl"                                                                           
IFE SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(nc(n1)N2CCCC2)C=Cc3nc4ccc(cn4n3)Cl"                                                                             
# 
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 
IFE "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine" 
IFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-chloranyl-2-[(~{E})-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IFE "Create component" 2022-01-25 RCSB 
IFE "Initial release"  2022-10-12 RCSB 
# 
