data_IKO
# 
_chem_comp.id                                    IKO 
_chem_comp.name                                  "N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 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                        326.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IKO 
_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        5SFH 
_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 
IKO C02 C1  C 0 1 Y N N 92.692 -9.724  12.715 1.938  -0.071 0.475  C02 IKO 1  
IKO C05 C2  C 0 1 Y N N 94.180 -13.138 8.487  -3.837 -0.020 -0.066 C05 IKO 2  
IKO C10 C3  C 0 1 N N N 93.110 -10.351 11.430 0.459  -0.217 0.722  C10 IKO 3  
IKO C11 C4  C 0 1 Y N N 92.082 -6.955  16.404 6.344  -0.170 -0.226 C11 IKO 4  
IKO C13 C5  C 0 1 Y N N 91.088 -9.151  15.957 4.975  1.683  -0.128 C13 IKO 5  
IKO C16 C6  C 0 1 Y N N 91.826 -9.227  14.653 3.864  0.851  0.105  C16 IKO 6  
IKO C19 C7  C 0 1 N N N 93.732 -5.921  14.700 5.536  -2.497 0.062  C19 IKO 7  
IKO C20 C8  C 0 1 N N N 90.202 -10.283 16.339 4.801  3.178  -0.197 C20 IKO 8  
IKO C21 C9  C 0 1 N N N 92.143 -13.911 7.328  -4.951 2.193  -0.029 C21 IKO 9  
IKO C22 C10 C 0 1 N N N 94.367 -14.142 6.237  -6.281 0.063  0.331  C22 IKO 10 
IKO C23 C11 C 0 1 N N N 93.569 -14.736 5.105  -7.401 0.265  -0.692 C23 IKO 11 
IKO C24 C12 C 0 1 N N N 94.382 -15.617 6.004  -7.484 0.943  0.678  C24 IKO 12 
IKO N01 N1  N 0 1 N N N 93.566 -13.721 7.331  -5.004 0.733  0.076  N01 IKO 13 
IKO C03 C13 C 0 1 Y N N 94.363 -12.194 10.455 -1.750 -0.506 -0.368 C03 IKO 14 
IKO N04 N2  N 0 1 Y N N 93.470 -12.615 9.524  -2.615 0.473  -0.294 N04 IKO 15 
IKO N06 N3  N 0 1 Y N N 95.481 -13.059 8.763  -3.757 -1.327 0.007  N06 IKO 16 
IKO N07 N4  N 0 1 Y N N 95.595 -12.472 10.025 -2.408 -1.663 -0.193 N07 IKO 17 
IKO C08 C14 C 0 1 N N N 96.801 -12.147 10.776 -1.832 -3.010 -0.199 C08 IKO 18 
IKO C09 C15 C 0 1 N N N 94.009 -11.494 11.773 -0.270 -0.360 -0.616 C09 IKO 19 
IKO N12 N5  N 0 1 Y N N 91.248 -8.014  16.759 6.164  1.149  -0.284 N12 IKO 20 
IKO C14 C16 C 0 1 Y N N 92.811 -7.029  15.144 5.307  -1.009 0.002  C14 IKO 21 
IKO N15 N6  N 0 1 Y N N 92.638 -8.219  14.322 4.055  -0.503 0.167  N15 IKO 22 
IKO N17 N7  N 0 1 Y N N 91.854 -10.202 13.661 2.572  1.078  0.298  N17 IKO 23 
IKO N18 N8  N 0 1 Y N N 93.178 -8.549  13.128 2.796  -1.065 0.408  N18 IKO 24 
IKO H31 H1  H 0 1 N N N 92.228 -10.715 10.883 0.278  -1.103 1.331  H31 IKO 25 
IKO H30 H2  H 0 1 N N N 93.649 -9.619  10.811 0.089  0.665  1.245  H30 IKO 26 
IKO H32 H3  H 0 1 N N N 92.186 -6.096  17.050 7.335  -0.577 -0.359 H32 IKO 27 
IKO H34 H4  H 0 1 N N N 94.746 -6.111  15.082 6.593  -2.709 -0.100 H34 IKO 28 
IKO H33 H5  H 0 1 N N N 93.756 -5.882  13.601 5.236  -2.871 1.041  H33 IKO 29 
IKO H35 H6  H 0 1 N N N 93.366 -4.961  15.093 4.945  -2.987 -0.711 H35 IKO 30 
IKO H37 H7  H 0 1 N N N 89.729 -10.068 17.308 4.922  3.605  0.799  H37 IKO 31 
IKO H38 H8  H 0 1 N N N 89.424 -10.414 15.573 5.550  3.601  -0.867 H38 IKO 32 
IKO H36 H9  H 0 1 N N N 90.798 -11.204 16.418 3.805  3.411  -0.573 H36 IKO 33 
IKO H40 H10 H 0 1 N N N 91.835 -14.365 6.375  -5.104 2.489  -1.067 H40 IKO 34 
IKO H41 H11 H 0 1 N N N 91.860 -14.574 8.159  -5.732 2.631  0.593  H41 IKO 35 
IKO H39 H12 H 0 1 N N N 91.643 -12.939 7.449  -3.977 2.547  0.309  H39 IKO 36 
IKO H42 H13 H 0 1 N N N 95.271 -13.572 5.978  -6.213 -0.910 0.817  H42 IKO 37 
IKO H44 H14 H 0 1 N N N 92.470 -14.759 5.158  -7.187 0.897  -1.554 H44 IKO 38 
IKO H43 H15 H 0 1 N N N 93.883 -14.572 4.064  -8.070 -0.575 -0.878 H43 IKO 39 
IKO H45 H16 H 0 1 N N N 95.291 -16.103 5.620  -8.207 0.549  1.391  H45 IKO 40 
IKO H46 H17 H 0 1 N N N 93.879 -16.290 6.714  -7.324 2.020  0.716  H46 IKO 41 
IKO H25 H18 H 0 1 N N N 97.687 -12.438 10.192 -1.530 -3.280 0.813  H25 IKO 42 
IKO H26 H19 H 0 1 N N N 96.831 -11.065 10.971 -2.575 -3.722 -0.559 H26 IKO 43 
IKO H27 H20 H 0 1 N N N 96.796 -12.692 11.731 -0.962 -3.030 -0.855 H27 IKO 44 
IKO H29 H21 H 0 1 N N N 93.491 -12.194 12.446 -0.089 0.526  -1.225 H29 IKO 45 
IKO H28 H22 H 0 1 N N N 94.922 -11.123 12.262 0.100  -1.242 -1.138 H28 IKO 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 
IKO C03 N04 DOUB Y N 1  
IKO N01 C05 SING N N 2  
IKO N04 C05 SING Y N 3  
IKO C05 N06 DOUB Y N 4  
IKO C03 N07 SING Y N 5  
IKO N06 N07 SING Y N 6  
IKO N07 C08 SING N N 7  
IKO C03 C09 SING N N 8  
IKO C02 C10 SING N N 9  
IKO C09 C10 SING N N 10 
IKO C11 N12 SING Y N 11 
IKO N12 C13 DOUB Y N 12 
IKO C11 C14 DOUB Y N 13 
IKO C14 N15 SING Y N 14 
IKO C13 C16 SING Y N 15 
IKO N15 C16 SING Y N 16 
IKO C02 N17 SING Y N 17 
IKO C16 N17 DOUB Y N 18 
IKO C02 N18 DOUB Y N 19 
IKO N15 N18 SING Y N 20 
IKO C14 C19 SING N N 21 
IKO C13 C20 SING N N 22 
IKO N01 C21 SING N N 23 
IKO N01 C22 SING N N 24 
IKO C22 C23 SING N N 25 
IKO C22 C24 SING N N 26 
IKO C23 C24 SING N N 27 
IKO C10 H31 SING N N 28 
IKO C10 H30 SING N N 29 
IKO C11 H32 SING N N 30 
IKO C19 H34 SING N N 31 
IKO C19 H33 SING N N 32 
IKO C19 H35 SING N N 33 
IKO C20 H37 SING N N 34 
IKO C20 H38 SING N N 35 
IKO C20 H36 SING N N 36 
IKO C21 H40 SING N N 37 
IKO C21 H41 SING N N 38 
IKO C21 H39 SING N N 39 
IKO C22 H42 SING N N 40 
IKO C23 H44 SING N N 41 
IKO C23 H43 SING N N 42 
IKO C24 H45 SING N N 43 
IKO C24 H46 SING N N 44 
IKO C08 H25 SING N N 45 
IKO C08 H26 SING N N 46 
IKO C08 H27 SING N N 47 
IKO C09 H29 SING N N 48 
IKO C09 H28 SING N N 49 
# 
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 
IKO SMILES           ACDLabs              12.01 "CN(c1nc(CCc2nc3c(C)ncc(C)n3n2)n(C)n1)C1CC1"                                                                       
IKO InChI            InChI                1.03  "InChI=1S/C16H22N8/c1-10-9-17-11(2)15-18-13(20-24(10)15)7-8-14-19-16(21-23(14)4)22(3)12-5-6-12/h9,12H,5-8H2,1-4H3" 
IKO InChIKey         InChI                1.03  HJUCVPLGWMJKKL-UHFFFAOYSA-N                                                                                        
IKO SMILES_CANONICAL CACTVS               3.385 "Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N(C)C4CC4"                                                                         
IKO SMILES           CACTVS               3.385 "Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N(C)C4CC4"                                                                         
IKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N(C)C4CC4)C"                                                                         
IKO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N(C)C4CC4)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 
IKO "SYSTEMATIC NAME" ACDLabs              12.01 "N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine" 
IKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-cyclopropyl-5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-~{N},1-dimethyl-1,2,4-triazol-3-amine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IKO "Create component" 2022-01-26 RCSB 
IKO "Initial release"  2022-10-12 RCSB 
# 
