data_IKU
# 
_chem_comp.id                                    IKU 
_chem_comp.name                                  "(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine" 
_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                     IKU 
_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        5SFI 
_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 
IKU C05 C1  C 0 1 Y N N 30.988 -48.500 -10.461 1.594  0.596  0.655  C05 IKU 1  
IKU C07 C2  C 0 1 N N N 29.490 -50.511 -10.676 1.660  3.033  0.054  C07 IKU 2  
IKU N09 N1  N 0 1 Y N N 30.482 -45.372 -13.724 -2.897 0.916  -0.509 N09 IKU 3  
IKU C13 C3  C 0 1 Y N N 30.010 -44.228 -15.946 -5.400 1.047  -0.316 C13 IKU 4  
IKU C15 C4  C 0 1 Y N N 27.691 -44.016 -16.397 -6.344 -0.976 0.263  C15 IKU 5  
IKU C16 C5  C 0 1 Y N N 27.343 -44.613 -15.161 -5.136 -1.583 0.303  C16 IKU 6  
IKU C17 C6  C 0 1 N N N 31.447 -44.061 -16.370 -5.556 2.507  -0.658 C17 IKU 7  
IKU C18 C7  C 0 1 N N N 25.899 -44.844 -14.777 -5.035 -3.046 0.649  C18 IKU 8  
IKU C19 C8  C 0 1 N N N 29.993 -46.549 -11.541 -0.527 0.073  -0.516 C19 IKU 9  
IKU C20 C9  C 0 1 N N N 30.591 -47.899 -11.804 0.103  0.461  0.823  C20 IKU 10 
IKU C21 C10 C 0 1 N N S 32.771 -49.841 -6.395  5.032  -1.507 -0.514 C21 IKU 11 
IKU C22 C11 C 0 1 N N N 33.486 -49.053 -5.368  6.376  -1.157 -1.186 C22 IKU 12 
IKU C23 C12 C 0 1 N N N 34.317 -48.164 -6.139  7.178  -0.491 -0.037 C23 IKU 13 
IKU C24 C13 C 0 1 N N N 33.472 -47.797 -7.292  6.063  0.268  0.725  C24 IKU 14 
IKU C25 C14 C 0 1 N N N 33.543 -51.062 -6.882  3.882  -1.266 -1.494 C25 IKU 15 
IKU N01 N2  N 0 1 Y N N 30.469 -49.635 -9.981  2.251  1.720  0.321  N01 IKU 16 
IKU N02 N3  N 0 1 Y N N 31.013 -49.835 -8.759  3.615  1.387  0.280  N02 IKU 17 
IKU C03 C15 C 0 1 Y N N 31.891 -48.886 -8.569  3.703  0.114  0.584  C03 IKU 18 
IKU N04 N4  N 0 1 Y N N 31.922 -48.019 -9.588  2.475  -0.359 0.816  N04 IKU 19 
IKU N06 N5  N 0 1 N N N 32.602 -48.871 -7.402  4.886  -0.624 0.658  N06 IKU 20 
IKU C08 C16 C 0 1 Y N N 29.642 -45.915 -12.829 -2.019 -0.062 -0.349 C08 IKU 21 
IKU N10 N6  N 0 1 Y N N 28.390 -45.700 -13.240 -2.647 -1.170 -0.022 N10 IKU 22 
IKU N11 N7  N 0 1 Y N N 28.409 -45.120 -14.407 -4.012 -0.868 0.027  N11 IKU 23 
IKU C12 C17 C 0 1 Y N N 29.700 -44.906 -14.704 -4.122 0.460  -0.287 C12 IKU 24 
IKU N14 N8  N 0 1 Y N N 28.965 -43.834 -16.779 -6.456 0.317  -0.042 N14 IKU 25 
IKU H27 H1  H 0 1 N N N 29.257 -51.378 -10.040 1.424  3.116  -1.007 H27 IKU 26 
IKU H28 H2  H 0 1 N N N 28.568 -49.945 -10.876 0.748  3.148  0.639  H28 IKU 27 
IKU H26 H3  H 0 1 N N N 29.920 -50.859 -11.627 2.369  3.814  0.330  H26 IKU 28 
IKU H29 H4  H 0 1 N N N 26.900 -43.694 -17.059 -7.233 -1.548 0.481  H29 IKU 29 
IKU H31 H5  H 0 1 N N N 31.484 -43.609 -17.372 -6.611 2.776  -0.628 H31 IKU 30 
IKU H30 H6  H 0 1 N N N 31.967 -43.408 -15.654 -5.006 3.110  0.065  H30 IKU 31 
IKU H32 H7  H 0 1 N N N 31.939 -45.045 -16.393 -5.162 2.690  -1.657 H32 IKU 32 
IKU H34 H8  H 0 1 N N N 25.538 -43.995 -14.178 -6.033 -3.445 0.835  H34 IKU 33 
IKU H35 H9  H 0 1 N N N 25.288 -44.937 -15.687 -4.577 -3.586 -0.180 H35 IKU 34 
IKU H33 H10 H 0 1 N N N 25.820 -45.769 -14.186 -4.424 -3.167 1.543  H33 IKU 35 
IKU H36 H11 H 0 1 N N N 30.722 -45.921 -11.008 -0.313 0.845  -1.256 H36 IKU 36 
IKU H37 H12 H 0 1 N N N 29.087 -46.661 -10.927 -0.112 -0.877 -0.853 H37 IKU 37 
IKU H38 H13 H 0 1 N N N 31.479 -47.797 -12.446 -0.111 -0.312 1.562  H38 IKU 38 
IKU H39 H14 H 0 1 N N N 29.852 -48.546 -12.300 -0.313 1.410  1.159  H39 IKU 39 
IKU H40 H15 H 0 1 N N N 31.797 -50.166 -6.001  5.036  -2.550 -0.197 H40 IKU 40 
IKU H42 H16 H 0 1 N N N 32.778 -48.487 -4.745  6.879  -2.059 -1.535 H42 IKU 41 
IKU H41 H17 H 0 1 N N N 34.098 -49.706 -4.728  6.226  -0.456 -2.007 H41 IKU 42 
IKU H44 H18 H 0 1 N N N 34.587 -47.273 -5.552  7.644  -1.243 0.601  H44 IKU 43 
IKU H43 H19 H 0 1 N N N 35.233 -48.675 -6.472  7.923  0.200  -0.430 H43 IKU 44 
IKU H45 H20 H 0 1 N N N 34.077 -47.684 -8.204  6.356  0.433  1.761  H45 IKU 45 
IKU H46 H21 H 0 1 N N N 32.924 -46.863 -7.098  5.850  1.219  0.236  H46 IKU 46 
IKU H48 H22 H 0 1 N N N 33.645 -51.784 -6.059  4.017  -1.895 -2.374 H48 IKU 47 
IKU H47 H23 H 0 1 N N N 32.999 -51.531 -7.715  2.936  -1.513 -1.012 H47 IKU 48 
IKU H49 H24 H 0 1 N N N 34.542 -50.752 -7.224  3.874  -0.218 -1.794 H49 IKU 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 
IKU N01 N02 SING Y N 1  
IKU N02 C03 DOUB Y N 2  
IKU C03 N04 SING Y N 3  
IKU N01 C05 SING Y N 4  
IKU N04 C05 DOUB Y N 5  
IKU C03 N06 SING N N 6  
IKU N01 C07 SING N N 7  
IKU C08 N09 SING Y N 8  
IKU C08 N10 DOUB Y N 9  
IKU N10 N11 SING Y N 10 
IKU N09 C12 DOUB Y N 11 
IKU N11 C12 SING Y N 12 
IKU C12 C13 SING Y N 13 
IKU C13 N14 DOUB Y N 14 
IKU N14 C15 SING Y N 15 
IKU N11 C16 SING Y N 16 
IKU C15 C16 DOUB Y N 17 
IKU C13 C17 SING N N 18 
IKU C16 C18 SING N N 19 
IKU C08 C19 SING N N 20 
IKU C05 C20 SING N N 21 
IKU C19 C20 SING N N 22 
IKU N06 C21 SING N N 23 
IKU C21 C22 SING N N 24 
IKU C22 C23 SING N N 25 
IKU N06 C24 SING N N 26 
IKU C23 C24 SING N N 27 
IKU C21 C25 SING N N 28 
IKU C07 H27 SING N N 29 
IKU C07 H28 SING N N 30 
IKU C07 H26 SING N N 31 
IKU C15 H29 SING N N 32 
IKU C17 H31 SING N N 33 
IKU C17 H30 SING N N 34 
IKU C17 H32 SING N N 35 
IKU C18 H34 SING N N 36 
IKU C18 H35 SING N N 37 
IKU C18 H33 SING N N 38 
IKU C19 H36 SING N N 39 
IKU C19 H37 SING N N 40 
IKU C20 H38 SING N N 41 
IKU C20 H39 SING N N 42 
IKU C21 H40 SING N N 43 
IKU C22 H42 SING N N 44 
IKU C22 H41 SING N N 45 
IKU C23 H44 SING N N 46 
IKU C23 H43 SING N N 47 
IKU C24 H45 SING N N 48 
IKU C24 H46 SING N N 49 
IKU C25 H48 SING N N 50 
IKU C25 H47 SING N N 51 
IKU C25 H49 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 
IKU SMILES           ACDLabs              12.01 "Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCC1C"                                                                              
IKU InChI            InChI                1.03  "InChI=1S/C17H24N8/c1-11-6-5-9-24(11)17-20-15(23(4)22-17)8-7-14-19-16-13(3)18-10-12(2)25(16)21-14/h10-11H,5-9H2,1-4H3" 
IKU InChIKey         InChI                1.03  QOZXHVLVJINRFE-UHFFFAOYSA-N                                                                                            
IKU SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2"                                                                        
IKU SMILES           CACTVS               3.385 "C[CH]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2"                                                                         
IKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]4C)C"                                                                         
IKU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4C)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 
IKU "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine" 
IKU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5,8-dimethyl-2-[2-[2-methyl-5-[(2~{S})-2-methylpyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IKU "Create component" 2022-01-26 RCSB 
IKU "Initial release"  2022-10-12 RCSB 
# 
