data_JHO
# 
_chem_comp.id                                    JHO 
_chem_comp.name                                  "(2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-11 
_chem_comp.pdbx_modified_date                    2023-01-13 
_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                        336.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JHO 
_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        7YMG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
JHO C2  C1  C 0 1 Y N N -19.007 -0.849 0.546  3.000  -1.735 0.623  C2  JHO 1  
JHO C5  C2  C 0 1 Y N N -17.907 -2.171 -0.830 3.947  -0.533 -0.923 C5  JHO 2  
JHO C7  C3  C 0 1 Y N N -20.655 -2.924 1.637  0.793  -0.113 0.891  C7  JHO 3  
JHO C8  C4  C 0 1 Y N N -20.851 -1.571 2.148  0.913  -1.272 1.683  C8  JHO 4  
JHO C9  C5  C 0 1 Y N N -20.045 -0.492 1.624  2.001  -2.076 1.555  C9  JHO 5  
JHO C11 C6  C 0 1 N N S -20.838 -5.359 2.013  -0.458 1.909  0.211  C11 JHO 6  
JHO C12 C7  C 0 1 N N N -21.348 -6.058 0.751  0.288  3.066  0.880  C12 JHO 7  
JHO C14 C8  C 0 1 N N N -21.292 -6.122 3.248  -1.939 2.270  0.072  C14 JHO 8  
JHO C15 C9  C 0 1 Y N N -20.660 -5.477 4.479  -2.650 1.186  -0.696 C15 JHO 9  
JHO C16 C10 C 0 1 Y N N -19.338 -5.513 4.796  -3.204 -0.053 -0.144 C16 JHO 10 
JHO C17 C11 C 0 1 Y N N -19.171 -4.817 5.987  -3.766 -0.746 -1.232 C17 JHO 11 
JHO C19 C12 C 0 1 Y N N -21.324 -4.766 5.471  -2.901 1.174  -2.015 C19 JHO 12 
JHO C20 C13 C 0 1 Y N N -18.121 -6.171 4.061  -3.262 -0.603 1.138  C20 JHO 13 
JHO C21 C14 C 0 1 Y N N -16.757 -6.046 4.668  -3.867 -1.813 1.330  C21 JHO 14 
JHO C22 C15 C 0 1 Y N N -16.584 -5.310 5.935  -4.424 -2.501 0.260  C22 JHO 15 
JHO C23 C16 C 0 1 Y N N -17.752 -4.681 6.626  -4.376 -1.977 -1.013 C23 JHO 16 
JHO C24 C17 C 0 1 N N N -17.460 -3.441 -1.540 4.249  0.540  -1.937 C24 JHO 17 
JHO C25 C18 C 0 1 N N N -16.204 -3.112 -2.323 5.036  1.668  -1.266 C25 JHO 18 
JHO N1  N1  N 0 1 Y N N -18.861 -2.128 0.097  2.854  -0.599 -0.135 N1  JHO 19 
JHO N3  N2  N 0 1 Y N N -18.130 -0.119 -0.123 4.149  -2.287 0.269  N3  JHO 20 
JHO N4  N3  N 0 1 Y N N -17.422 -0.940 -0.969 4.700  -1.570 -0.647 N4  JHO 21 
JHO N6  N4  N 0 1 Y N N -19.686 -3.249 0.629  1.724  0.206  0.021  N6  JHO 22 
JHO N10 N5  N 0 1 N N N -21.412 -4.034 2.127  -0.325 0.702  1.031  N10 JHO 23 
JHO N18 N6  N 0 1 Y N N -20.395 -4.368 6.404  -3.563 0.026  -2.354 N18 JHO 24 
JHO O13 O1  O 0 1 N N N -20.752 -7.327 0.630  -0.341 3.382  2.124  O13 JHO 25 
JHO H1  H1  H 0 1 N N N -21.591 -1.378 2.910  0.139  -1.521 2.394  H1  JHO 26 
JHO H2  H2  H 0 1 N N N -20.166 0.522  1.974  2.098  -2.966 2.159  H2  JHO 27 
JHO H3  H3  H 0 1 N N N -19.739 -5.308 1.990  -0.034 1.727  -0.776 H3  JHO 28 
JHO H4  H4  H 0 1 N N N -21.094 -5.450 -0.130 1.323  2.775  1.060  H4  JHO 29 
JHO H5  H5  H 0 1 N N N -22.440 -6.173 0.814  0.264  3.939  0.228  H5  JHO 30 
JHO H6  H6  H 0 1 N N N -22.388 -6.078 3.328  -2.384 2.366  1.062  H6  JHO 31 
JHO H7  H7  H 0 1 N N N -20.971 -7.172 3.174  -2.033 3.215  -0.462 H7  JHO 32 
JHO H8  H8  H 0 1 N N N -22.384 -4.562 5.504  -2.620 1.955  -2.706 H8  JHO 33 
JHO H9  H9  H 0 1 N N N -18.263 -6.705 3.133  -2.831 -0.074 1.975  H9  JHO 34 
JHO H10 H10 H 0 1 N N N -15.904 -6.493 4.180  -3.911 -2.239 2.321  H10 JHO 35 
JHO H11 H11 H 0 1 N N N -15.599 -5.224 6.370  -4.898 -3.457 0.427  H11 JHO 36 
JHO H12 H12 H 0 1 N N N -17.617 -4.142 7.552  -4.812 -2.519 -1.839 H12 JHO 37 
JHO H13 H13 H 0 1 N N N -18.249 -3.785 -2.225 4.841  0.117  -2.749 H13 JHO 38 
JHO H14 H14 H 0 1 N N N -17.246 -4.228 -0.802 3.316  0.936  -2.336 H14 JHO 39 
JHO H15 H15 H 0 1 N N N -15.853 -4.012 -2.850 4.444  2.091  -0.454 H15 JHO 40 
JHO H16 H16 H 0 1 N N N -16.425 -2.321 -3.055 5.970  1.272  -0.867 H16 JHO 41 
JHO H17 H17 H 0 1 N N N -15.422 -2.764 -1.632 5.254  2.445  -1.999 H17 JHO 42 
JHO H18 H18 H 0 1 N N N -21.586 -3.869 3.098  -1.016 0.472  1.671  H18 JHO 43 
JHO H19 H19 H 0 1 N N N -20.580 -3.845 7.236  -3.849 -0.209 -3.250 H19 JHO 44 
JHO H20 H20 H 0 1 N N N -21.073 -7.755 -0.155 0.080  4.108  2.604  H20 JHO 45 
# 
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 
JHO C25 C24 SING N N 1  
JHO C24 C5  SING N N 2  
JHO N4  C5  DOUB Y N 3  
JHO N4  N3  SING Y N 4  
JHO C5  N1  SING Y N 5  
JHO N3  C2  DOUB Y N 6  
JHO N1  C2  SING Y N 7  
JHO N1  N6  SING Y N 8  
JHO C2  C9  SING Y N 9  
JHO N6  C7  DOUB Y N 10 
JHO O13 C12 SING N N 11 
JHO C12 C11 SING N N 12 
JHO C9  C8  DOUB Y N 13 
JHO C7  N10 SING N N 14 
JHO C7  C8  SING Y N 15 
JHO C11 N10 SING N N 16 
JHO C11 C14 SING N N 17 
JHO C14 C15 SING N N 18 
JHO C20 C21 DOUB Y N 19 
JHO C20 C16 SING Y N 20 
JHO C15 C16 SING Y N 21 
JHO C15 C19 DOUB Y N 22 
JHO C21 C22 SING Y N 23 
JHO C16 C17 DOUB Y N 24 
JHO C19 N18 SING Y N 25 
JHO C22 C23 DOUB Y N 26 
JHO C17 N18 SING Y N 27 
JHO C17 C23 SING Y N 28 
JHO C8  H1  SING N N 29 
JHO C9  H2  SING N N 30 
JHO C11 H3  SING N N 31 
JHO C12 H4  SING N N 32 
JHO C12 H5  SING N N 33 
JHO C14 H6  SING N N 34 
JHO C14 H7  SING N N 35 
JHO C19 H8  SING N N 36 
JHO C20 H9  SING N N 37 
JHO C21 H10 SING N N 38 
JHO C22 H11 SING N N 39 
JHO C23 H12 SING N N 40 
JHO C24 H13 SING N N 41 
JHO C24 H14 SING N N 42 
JHO C25 H15 SING N N 43 
JHO C25 H16 SING N N 44 
JHO C25 H17 SING N N 45 
JHO N10 H18 SING N N 46 
JHO N18 H19 SING N N 47 
JHO O13 H20 SING N N 48 
# 
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 
JHO InChI            InChI                1.06  "InChI=1S/C18H20N6O/c1-2-17-21-22-18-8-7-16(23-24(17)18)20-13(11-25)9-12-10-19-15-6-4-3-5-14(12)15/h3-8,10,13,19,25H,2,9,11H2,1H3,(H,20,23)/t13-/m0/s1" 
JHO InChIKey         InChI                1.06  CKLIDLDTHWLCIM-ZDUSSCGKSA-N                                                                                                                             
JHO SMILES_CANONICAL CACTVS               3.385 "CCc1nnc2ccc(N[C@H](CO)Cc3c[nH]c4ccccc34)nn12"                                                                                                          
JHO SMILES           CACTVS               3.385 "CCc1nnc2ccc(N[CH](CO)Cc3c[nH]c4ccccc34)nn12"                                                                                                           
JHO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1nnc2n1nc(cc2)N[C@@H](Cc3c[nH]c4c3cccc4)CO"                                                                                                         
JHO SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1nnc2n1nc(cc2)NC(Cc3c[nH]c4c3cccc4)CO"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           JHO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1~{H}-indol-3-yl)propan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JHO "Create component" 2022-08-11 PDBJ 
JHO "Initial release"  2023-01-18 RCSB 
# 
