data_H2T
# 
_chem_comp.id                                    H2T 
_chem_comp.name                                  "1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H30 Cl N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-07 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        528.048 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H2T 
_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        7R0M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
H2T C1  C1  C  0 1 Y N N -18.730 18.365 -15.628 0.197  0.310  -0.428 C1  H2T 1  
H2T C11 C2  C  0 1 Y N N -16.272 22.714 -13.464 5.202  1.113  0.897  C11 H2T 2  
H2T C12 C3  C  0 1 Y N N -17.629 22.504 -13.708 4.838  1.257  -0.439 C12 H2T 3  
H2T C13 C4  C  0 1 Y N N -18.127 21.254 -14.033 3.479  1.350  -0.788 C13 H2T 4  
H2T C15 C5  C  0 1 Y N N -19.241 19.198 -16.789 0.570  -1.126 -0.451 C15 H2T 5  
H2T C18 C6  C  0 1 Y N N -19.595 21.558 -14.230 3.422  1.488  -2.193 C18 H2T 6  
H2T C19 C7  C  0 1 N N N -19.783 15.098 -12.731 -2.984 2.726  -1.904 C19 H2T 7  
H2T C20 C8  C  0 1 N N N -19.903 13.676 -13.330 -3.784 1.933  -0.871 C20 H2T 8  
H2T C21 C9  C  0 1 N N N -19.253 14.218 -14.631 -3.237 2.874  0.202  C21 H2T 9  
H2T C22 C10 C  0 1 N N N -19.101 12.566 -12.585 -5.287 1.703  -1.035 C22 H2T 10 
H2T C24 C11 C  0 1 N N N -21.266 12.914 -13.372 -3.637 0.415  -0.746 C24 H2T 11 
H2T C25 C12 C  0 1 Y N N -20.267 18.699 -17.604 1.844  -1.509 -0.887 C25 H2T 12 
H2T C26 C13 C  0 1 Y N N -20.806 19.451 -18.644 2.204  -2.824 -0.915 C26 H2T 13 
H2T C27 C14 C  0 1 Y N N -20.281 20.725 -18.845 1.302  -3.805 -0.507 C27 H2T 14 
H2T C28 C15 C  0 1 Y N N -19.266 21.226 -18.057 0.017  -3.433 -0.066 C28 H2T 15 
H2T C29 C16 C  0 1 Y N N -18.702 20.475 -17.031 -0.343 -2.083 -0.035 C29 H2T 16 
H2T C30 C17 C  0 1 N N N -13.920 21.756 -13.325 4.640  0.901  3.318  C30 H2T 17 
H2T N2  N1  N  0 1 Y N N -19.037 17.137 -15.431 -0.995 0.804  -0.682 N2  H2T 18 
H2T N3  N2  N  0 1 Y N N -18.480 16.681 -14.288 -0.934 2.197  -0.550 N3  H2T 19 
H2T C4  C18 C  0 1 Y N N -17.813 17.666 -13.723 0.326  2.539  -0.209 C4  H2T 20 
H2T C5  C19 C  0 1 Y N N -17.897 18.769 -14.493 1.061  1.393  -0.123 C5  H2T 21 
H2T C6  C20 C  0 1 N N N -17.050 17.517 -12.419 0.831  3.937  0.034  C6  H2T 22 
H2T C7  C21 C  0 1 Y N N -17.302 20.136 -14.190 2.497  1.297  0.224  C7  H2T 23 
H2T C8  C22 C  0 1 N N N -18.609 15.315 -13.735 -2.049 3.125  -0.748 C8  H2T 24 
H2T C9  C23 C  0 1 Y N N -15.928 20.349 -13.950 2.889  1.153  1.548  C9  H2T 25 
H2T C10 C24 C  0 1 Y N N -15.423 21.604 -13.587 4.234  1.057  1.875  C10 H2T 26 
H2T CL1 CL1 CL 0 0 N N N -14.767 19.043 -14.121 1.689  1.086  2.800  CL1 H2T 27 
H2T N16 N3  N  0 1 Y N N -18.633 23.405 -13.620 5.549  1.338  -1.610 N16 H2T 28 
H2T N17 N4  N  0 1 Y N N -19.796 22.794 -13.944 4.636  1.479  -2.663 N17 H2T 29 
H2T N23 N5  N  0 1 N N N -20.431 12.015 -12.586 -5.057 0.422  -0.335 N23 H2T 30 
H2T N31 N6  N  0 1 Y N N -20.635 21.623 -19.775 1.367  -5.172 -0.424 N31 H2T 31 
H2T N32 N7  N  0 1 Y N N -19.881 22.747 -19.605 0.149  -5.659 0.061  N32 H2T 32 
H2T C33 C25 C  0 1 Y N N -19.067 22.607 -18.634 -0.671 -4.673 0.283  C33 H2T 33 
H2T C34 C26 C  0 1 N N N -21.690 21.422 -20.750 2.527  -5.992 -0.784 C34 H2T 34 
H2T C35 C27 C  0 1 N N N -20.754 10.845 -11.960 -5.832 -0.408 0.390  C35 H2T 35 
H2T O36 O1  O  0 1 N N N -19.886 10.208 -11.355 -5.360 -1.421 0.861  O36 H2T 36 
H2T C37 C28 C  0 1 N N N -22.144 10.312 -11.930 -7.285 -0.077 0.617  C37 H2T 37 
H2T C38 C29 C  0 1 N N N -22.285 9.041  -12.791 -7.931 -1.174 1.465  C38 H2T 38 
H2T H1  H1  H  0 1 N N N -15.892 23.688 -13.192 6.245  1.041  1.167  H1  H2T 39 
H2T H2  H2  H  0 1 N N N -20.347 20.855 -14.556 2.520  1.583  -2.780 H2  H2T 40 
H2T H3  H3  H  0 1 N N N -19.496 15.131 -11.669 -2.505 2.102  -2.659 H3  H2T 41 
H2T H4  H4  H  0 1 N N N -20.658 15.745 -12.895 -3.533 3.564  -2.333 H4  H2T 42 
H2T H5  H5  H  0 1 N N N -19.964 14.592 -15.383 -3.859 3.754  0.368  H5  H2T 43 
H2T H6  H6  H  0 1 N N N -18.538 13.534 -15.111 -2.959 2.369  1.127  H6  H2T 44 
H2T H7  H7  H  0 1 N N N -18.344 12.027 -13.173 -5.904 2.406  -0.476 H7  H2T 45 
H2T H8  H8  H  0 1 N N N -18.680 12.836 -11.605 -5.604 1.590  -2.072 H8  H2T 46 
H2T H9  H9  H  0 1 N N N -22.112 13.385 -12.851 -3.456 -0.089 -1.696 H9  H2T 47 
H2T H10 H10 H  0 1 N N N -21.598 12.548 -14.355 -2.952 0.102  0.041  H10 H2T 48 
H2T H11 H11 H  0 1 N N N -20.649 17.706 -17.420 2.549  -0.755 -1.204 H11 H2T 49 
H2T H12 H12 H  0 1 N N N -21.597 19.063 -19.268 3.190  -3.105 -1.253 H12 H2T 50 
H2T H13 H13 H  0 1 N N N -17.881 20.858 -16.442 -1.326 -1.789 0.302  H13 H2T 51 
H2T H14 H14 H  0 1 N N N -13.409 22.020 -14.262 4.689  -0.158 3.570  H14 H2T 52 
H2T H15 H15 H  0 1 N N N -13.756 22.550 -12.582 5.619  1.356  3.471  H15 H2T 53 
H2T H16 H16 H  0 1 N N N -13.517 20.807 -12.942 3.907  1.393  3.957  H16 H2T 54 
H2T H17 H17 H  0 1 N N N -17.711 17.768 -11.576 0.707  4.191  1.087  H17 H2T 55 
H2T H18 H18 H  0 1 N N N -16.701 16.479 -12.315 1.887  3.993  -0.231 H18 H2T 56 
H2T H19 H19 H  0 1 N N N -16.185 18.196 -12.421 0.266  4.640  -0.578 H19 H2T 57 
H2T H20 H20 H  0 1 N N N -17.662 14.958 -13.305 -1.731 4.168  -0.781 H20 H2T 58 
H2T H21 H21 H  0 1 N N N -18.533 24.365 -13.359 6.514  1.304  -1.695 H21 H2T 59 
H2T H22 H22 H  0 1 N N N -18.360 23.346 -18.286 -1.681 -4.756 0.659  H22 H2T 60 
H2T H23 H23 H  0 1 N N N -21.806 22.331 -21.358 2.461  -6.270 -1.836 H23 H2T 61 
H2T H24 H24 H  0 1 N N N -21.430 20.576 -21.403 3.441  -5.422 -0.615 H24 H2T 62 
H2T H25 H25 H  0 1 N N N -22.634 21.206 -20.229 2.541  -6.892 -0.170 H25 H2T 63 
H2T H26 H26 H  0 1 N N N -22.829 11.081 -12.315 -7.363 0.878  1.137  H26 H2T 64 
H2T H27 H27 H  0 1 N N N -22.411 10.070 -10.891 -7.796 -0.011 -0.343 H27 H2T 65 
H2T H28 H28 H  0 1 N N N -23.322 8.679  -12.743 -7.853 -2.129 0.945  H28 H2T 66 
H2T H29 H29 H  0 1 N N N -22.026 9.274  -13.834 -7.420 -1.240 2.425  H29 H2T 67 
H2T H30 H30 H  0 1 N N N -21.607 8.263  -12.410 -8.982 -0.935 1.628  H30 H2T 68 
# 
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 
H2T C34 N31 SING N N 1  
H2T N31 N32 SING Y N 2  
H2T N31 C27 SING Y N 3  
H2T N32 C33 DOUB Y N 4  
H2T C27 C26 DOUB Y N 5  
H2T C27 C28 SING Y N 6  
H2T C26 C25 SING Y N 7  
H2T C33 C28 SING Y N 8  
H2T C28 C29 DOUB Y N 9  
H2T C25 C15 DOUB Y N 10 
H2T C29 C15 SING Y N 11 
H2T C15 C1  SING N N 12 
H2T C1  N2  DOUB Y N 13 
H2T C1  C5  SING Y N 14 
H2T N2  N3  SING Y N 15 
H2T C21 C8  SING N N 16 
H2T C21 C20 SING N N 17 
H2T C5  C7  SING N N 18 
H2T C5  C4  DOUB Y N 19 
H2T N3  C8  SING N N 20 
H2T N3  C4  SING Y N 21 
H2T C18 C13 SING Y N 22 
H2T C18 N17 DOUB Y N 23 
H2T C7  C13 DOUB Y N 24 
H2T C7  C9  SING Y N 25 
H2T CL1 C9  SING N N 26 
H2T C13 C12 SING Y N 27 
H2T C9  C10 DOUB Y N 28 
H2T N17 N16 SING Y N 29 
H2T C8  C19 SING N N 30 
H2T C4  C6  SING N N 31 
H2T C12 N16 SING Y N 32 
H2T C12 C11 DOUB Y N 33 
H2T C10 C11 SING Y N 34 
H2T C10 C30 SING N N 35 
H2T C24 C20 SING N N 36 
H2T C24 N23 SING N N 37 
H2T C20 C19 SING N N 38 
H2T C20 C22 SING N N 39 
H2T C38 C37 SING N N 40 
H2T N23 C22 SING N N 41 
H2T N23 C35 SING N N 42 
H2T C35 C37 SING N N 43 
H2T C35 O36 DOUB N N 44 
H2T C11 H1  SING N N 45 
H2T C18 H2  SING N N 46 
H2T C19 H3  SING N N 47 
H2T C19 H4  SING N N 48 
H2T C21 H5  SING N N 49 
H2T C21 H6  SING N N 50 
H2T C22 H7  SING N N 51 
H2T C22 H8  SING N N 52 
H2T C24 H9  SING N N 53 
H2T C24 H10 SING N N 54 
H2T C25 H11 SING N N 55 
H2T C26 H12 SING N N 56 
H2T C29 H13 SING N N 57 
H2T C30 H14 SING N N 58 
H2T C30 H15 SING N N 59 
H2T C30 H16 SING N N 60 
H2T C6  H17 SING N N 61 
H2T C6  H18 SING N N 62 
H2T C6  H19 SING N N 63 
H2T C8  H20 SING N N 64 
H2T N16 H21 SING N N 65 
H2T C33 H22 SING N N 66 
H2T C34 H23 SING N N 67 
H2T C34 H24 SING N N 68 
H2T C34 H25 SING N N 69 
H2T C37 H26 SING N N 70 
H2T C37 H27 SING N N 71 
H2T C38 H28 SING N N 72 
H2T C38 H29 SING N N 73 
H2T C38 H30 SING N N 74 
# 
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 
H2T InChI            InChI                1.06  "InChI=1S/C29H30ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h6-9,12-13,20H,5,10-11,14-15H2,1-4H3,(H,31,33)" 
H2T InChIKey         InChI                1.06  LQNLTKXYDGIQNW-UHFFFAOYSA-N                                                                                                                                                                          
H2T SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CC2(CC(C2)n3nc(c4ccc5n(C)ncc5c4)c(c3C)c6c(Cl)c(C)cc7[nH]ncc67)C1"                                                                                                                          
H2T SMILES           CACTVS               3.385 "CCC(=O)N1CC2(CC(C2)n3nc(c4ccc5n(C)ncc5c4)c(c3C)c6c(Cl)c(C)cc7[nH]ncc67)C1"                                                                                                                          
H2T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC2(C1)CC(C2)n3c(c(c(n3)c4ccc5c(c4)cnn5C)c6c7cn[nH]c7cc(c6Cl)C)C"                                                                                                                          
H2T SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC2(C1)CC(C2)n3c(c(c(n3)c4ccc5c(c4)cnn5C)c6c7cn[nH]c7cc(c6Cl)C)C"                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           H2T 
_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        "1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
H2T "Create component"  2022-02-07 PDBE 
H2T "Initial release"   2022-04-27 RCSB 
H2T "Modify descriptor" 2022-08-22 RCSB 
# 
