data_IQF
# 
_chem_comp.id                                    IQF 
_chem_comp.name                                  "(4R)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-26 
_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                        340.426 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IQF 
_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        5SFW 
_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 
IQF C02 C1  C 0 1 Y N N 29.178 -43.825 -16.565 5.821  1.523  0.239  C02 IQF 1  
IQF C04 C2  C 0 1 Y N N 27.491 -44.685 -15.070 5.033  -0.642 0.089  C04 IQF 2  
IQF C05 C3  C 0 1 N N N 26.126 -45.024 -14.634 5.312  -2.122 0.131  C05 IQF 3  
IQF C06 C4  C 0 1 N N N 25.160 -44.777 -15.777 6.797  -2.353 0.420  C06 IQF 4  
IQF C07 C5  C 0 1 N N N 31.716 -43.871 -16.111 4.353  3.523  -0.021 C07 IQF 5  
IQF C11 C6  C 0 1 Y N N 29.833 -45.840 -12.582 1.647  0.094  -0.547 C11 IQF 6  
IQF C13 C7  C 0 1 N N N 30.143 -46.508 -11.253 0.184  -0.144 -0.820 C13 IQF 7  
IQF C15 C8  C 0 1 Y N N 31.115 -48.452 -10.286 -2.037 -0.471 0.232  C15 IQF 8  
IQF C18 C9  C 0 1 Y N N 32.034 -48.798 -8.381  -4.137 -0.115 -0.147 C18 IQF 9  
IQF C21 C10 C 0 1 N N N 29.893 -50.516 -10.585 -1.988 -2.982 0.219  C21 IQF 10 
IQF C22 C11 C 0 1 N N N 33.614 -47.558 -6.886  -6.459 -0.385 -0.571 C22 IQF 11 
IQF C23 C12 C 0 1 N N N 34.496 -47.998 -5.757  -7.729 0.433  -0.252 C23 IQF 12 
IQF C24 C13 C 0 1 N N N 33.775 -49.182 -5.211  -7.252 1.565  0.682  C24 IQF 13 
IQF C25 C14 C 0 1 N N N 32.661 -49.515 -6.139  -5.735 1.335  0.848  C25 IQF 14 
IQF N01 N1  N 0 1 Y N N 27.841 -44.055 -16.285 6.012  0.202  0.271  N01 IQF 15 
IQF C03 C15 C 0 1 Y N N 30.261 -44.188 -15.740 4.580  2.034  0.012  C03 IQF 16 
IQF N08 N2  N 0 1 Y N N 28.611 -45.046 -14.222 3.773  -0.208 -0.153 N08 IQF 17 
IQF C09 C16 C 0 1 Y N N 29.917 -44.833 -14.496 3.513  1.137  -0.193 C09 IQF 18 
IQF N10 N3  N 0 1 Y N N 30.718 -45.299 -13.452 2.219  1.286  -0.432 N10 IQF 19 
IQF N12 N4  N 0 1 Y N N 28.573 -45.705 -13.077 2.549  -0.846 -0.385 N12 IQF 20 
IQF C14 C17 C 0 1 N N N 30.696 -47.850 -11.549 -0.574 -0.234 0.506  C14 IQF 21 
IQF N16 N5  N 0 1 Y N N 30.756 -49.640 -9.855  -2.632 -1.670 0.113  N16 IQF 22 
IQF N17 N6  N 0 1 Y N N 31.349 -49.855 -8.615  -3.991 -1.418 -0.132 N17 IQF 23 
IQF N19 N7  N 0 1 Y N N 31.929 -47.912 -9.407  -2.949 0.454  0.074  N19 IQF 24 
IQF N20 N8  N 0 1 N N N 32.787 -48.643 -7.231  -5.338 0.566  -0.359 N20 IQF 25 
IQF H26 H1  H 0 1 N N N 29.410 -43.325 -17.494 6.655  2.190  0.399  H26 IQF 26 
IQF H27 H2  H 0 1 N N N 26.086 -46.084 -14.341 4.713  -2.583 0.917  H27 IQF 27 
IQF H28 H3  H 0 1 N N N 25.848 -44.396 -13.775 5.055  -2.568 -0.830 H28 IQF 28 
IQF H29 H4  H 0 1 N N N 24.139 -45.029 -15.456 7.054  -1.908 1.381  H29 IQF 29 
IQF H30 H5  H 0 1 N N N 25.201 -43.717 -16.069 6.998  -3.424 0.450  H30 IQF 30 
IQF H31 H6  H 0 1 N N N 25.440 -45.405 -16.635 7.395  -1.893 -0.366 H31 IQF 31 
IQF H33 H7  H 0 1 N N N 31.985 -42.877 -15.724 5.297  4.038  0.158  H33 IQF 32 
IQF H34 H8  H 0 1 N N N 32.380 -44.629 -15.669 3.962  3.810  -0.997 H34 IQF 33 
IQF H32 H9  H 0 1 N N N 31.826 -43.880 -17.205 3.637  3.799  0.753  H32 IQF 34 
IQF H35 H10 H 0 1 N N N 30.881 -45.912 -10.696 -0.213 0.681  -1.411 H35 IQF 35 
IQF H36 H11 H 0 1 N N N 29.223 -46.604 -10.657 0.065  -1.077 -1.371 H36 IQF 36 
IQF H39 H12 H 0 1 N N N 29.742 -51.443 -10.013 -2.013 -3.316 1.256  H39 IQF 37 
IQF H40 H13 H 0 1 N N N 28.923 -50.023 -10.747 -2.520 -3.699 -0.406 H40 IQF 38 
IQF H41 H14 H 0 1 N N N 30.350 -50.755 -11.557 -0.953 -2.907 -0.114 H41 IQF 39 
IQF H42 H15 H 0 1 N N N 34.229 -47.266 -7.750  -6.372 -1.233 0.108  H42 IQF 40 
IQF H43 H16 H 0 1 N N N 32.998 -46.703 -6.569  -6.478 -0.729 -1.605 H43 IQF 41 
IQF H44 H17 H 0 1 N N N 35.496 -48.277 -6.122  -8.151 0.850  -1.167 H44 IQF 42 
IQF H45 H18 H 0 1 N N N 34.590 -47.208 -4.998  -8.464 -0.192 0.255  H45 IQF 43 
IQF H46 H19 H 0 1 N N N 34.465 -50.036 -5.135  -7.440 2.537  0.226  H46 IQF 44 
IQF H47 H20 H 0 1 N N N 33.372 -48.946 -4.215  -7.754 1.495  1.647  H47 IQF 45 
IQF H49 H21 H 0 1 N N N 31.692 -49.365 -5.641  -5.207 2.289  0.882  H49 IQF 46 
IQF H48 H22 H 0 1 N N N 32.743 -50.560 -6.474  -5.534 0.758  1.751  H48 IQF 47 
IQF H38 H23 H 0 1 N N N 29.925 -48.475 -12.023 -0.176 -1.059 1.097  H38 IQF 48 
IQF H37 H24 H 0 1 N N N 31.560 -47.758 -12.224 -0.455 0.699  1.057  H37 IQF 49 
# 
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 
IQF N01 C02 SING Y N 1  
IQF C02 C03 DOUB Y N 2  
IQF N01 C04 DOUB Y N 3  
IQF C04 C05 SING N N 4  
IQF C05 C06 SING N N 5  
IQF C03 C07 SING N N 6  
IQF C04 N08 SING Y N 7  
IQF C03 C09 SING Y N 8  
IQF N08 C09 SING Y N 9  
IQF C09 N10 DOUB Y N 10 
IQF N10 C11 SING Y N 11 
IQF N08 N12 SING Y N 12 
IQF C11 N12 DOUB Y N 13 
IQF C11 C13 SING N N 14 
IQF C13 C14 SING N N 15 
IQF C14 C15 SING N N 16 
IQF C15 N16 SING Y N 17 
IQF N16 N17 SING Y N 18 
IQF N17 C18 DOUB Y N 19 
IQF C15 N19 DOUB Y N 20 
IQF C18 N19 SING Y N 21 
IQF C18 N20 SING N N 22 
IQF N16 C21 SING N N 23 
IQF N20 C22 SING N N 24 
IQF C22 C23 SING N N 25 
IQF C23 C24 SING N N 26 
IQF N20 C25 SING N N 27 
IQF C24 C25 SING N N 28 
IQF C02 H26 SING N N 29 
IQF C05 H27 SING N N 30 
IQF C05 H28 SING N N 31 
IQF C06 H29 SING N N 32 
IQF C06 H30 SING N N 33 
IQF C06 H31 SING N N 34 
IQF C07 H33 SING N N 35 
IQF C07 H34 SING N N 36 
IQF C07 H32 SING N N 37 
IQF C13 H35 SING N N 38 
IQF C13 H36 SING N N 39 
IQF C21 H39 SING N N 40 
IQF C21 H40 SING N N 41 
IQF C21 H41 SING N N 42 
IQF C22 H42 SING N N 43 
IQF C22 H43 SING N N 44 
IQF C23 H44 SING N N 45 
IQF C23 H45 SING N N 46 
IQF C24 H46 SING N N 47 
IQF C24 H47 SING N N 48 
IQF C25 H49 SING N N 49 
IQF C25 H48 SING N N 50 
IQF C14 H38 SING N N 51 
IQF C14 H37 SING N N 52 
# 
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 
IQF SMILES           ACDLabs              12.01 "Cn1nc(nc1CCc1nc2c(C)cnc(CC)n2n1)N1CCCC1"                                                                            
IQF InChI            InChI                1.03  "InChI=1S/C17H24N8/c1-4-14-18-11-12(2)16-19-13(21-25(14)16)7-8-15-20-17(22-23(15)3)24-9-5-6-10-24/h11H,4-10H2,1-3H3" 
IQF InChIKey         InChI                1.03  UMPDRXMRJVHHJO-UHFFFAOYSA-N                                                                                          
IQF SMILES_CANONICAL CACTVS               3.385 "CCc1ncc(C)c2nc(CCc3nc(nn3C)N4CCCC4)nn12"                                                                            
IQF SMILES           CACTVS               3.385 "CCc1ncc(C)c2nc(CCc3nc(nn3C)N4CCCC4)nn12"                                                                            
IQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C"                                                                            
IQF SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C"                                                                            
# 
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 
IQF "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine" 
IQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-ethyl-8-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IQF "Create component" 2022-01-26 RCSB 
IQF "Initial release"  2022-10-12 RCSB 
# 
