data_GHL
# 
_chem_comp.id                                    GHL 
_chem_comp.name                                  "(2~{R})-~{N}-(2,2-dimethylpropyl)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H33 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-03 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        431.595 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GHL 
_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        7QZI 
_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 
GHL C01 C1  C 0 1 N N N 36.472 -42.703 28.831 3.426  2.064  1.328  C01 GHL 1  
GHL C02 C2  C 0 1 N N N 36.780 -41.410 28.058 3.697  1.567  -0.093 C02 GHL 2  
GHL C03 C3  C 0 1 Y N N 36.234 -40.079 28.739 3.913  0.076  -0.071 C03 GHL 3  
GHL C04 C4  C 0 1 Y N N 36.991 -39.220 29.539 2.966  -0.886 -0.209 C04 GHL 4  
GHL C05 C5  C 0 1 Y N N 38.332 -39.312 29.965 1.519  -0.648 -0.409 C05 GHL 5  
GHL C06 C6  C 0 1 Y N N 39.077 -38.152 30.224 0.716  -1.548 -1.005 C06 GHL 6  
GHL C08 C7  C 0 1 Y N N 40.202 -40.399 30.647 -0.355 0.568  -0.235 C08 GHL 7  
GHL C10 C8  C 0 1 N N N 42.472 -41.422 31.569 -0.624 2.893  -0.477 C10 GHL 8  
GHL C11 C9  C 0 1 N N N 43.191 -42.694 32.063 -1.482 4.073  -0.013 C11 GHL 9  
GHL C13 C10 C 0 1 N N N 41.116 -43.916 31.790 -3.401 2.609  0.162  C13 GHL 10 
GHL C14 C11 C 0 1 N N R 40.651 -42.954 30.681 -2.544 1.429  -0.302 C14 GHL 11 
GHL C15 C12 C 0 1 N N N 41.226 -43.294 29.267 -3.056 0.159  0.326  C15 GHL 12 
GHL C18 C13 C 0 1 N N N 41.355 -44.606 27.155 -4.817 -1.483 0.702  C18 GHL 13 
GHL C19 C14 C 0 1 N N N 40.556 -43.979 25.959 -6.268 -1.713 0.278  C19 GHL 14 
GHL C20 C15 C 0 1 N N N 39.083 -44.422 26.047 -7.128 -0.534 0.739  C20 GHL 15 
GHL C21 C16 C 0 1 N N N 40.641 -42.449 25.999 -6.342 -1.831 -1.246 C21 GHL 16 
GHL C22 C17 C 0 1 N N N 41.192 -44.473 24.644 -6.788 -3.003 0.915  C22 GHL 17 
GHL C25 C18 C 0 1 Y N N 34.981 -38.309 29.439 4.896  -1.976 0.049  C25 GHL 18 
GHL C26 C19 C 0 1 N N N 33.886 -37.300 29.702 5.891  -3.100 0.180  C26 GHL 19 
GHL C27 C20 C 0 1 Y N N 34.918 -39.472 28.673 5.190  -0.625 0.096  C27 GHL 20 
GHL C28 C21 C 0 1 N N N 33.647 -39.925 27.927 6.511  -0.018 0.275  C28 GHL 21 
GHL C29 C22 C 0 1 N N N 33.723 -40.971 26.793 7.329  0.375  -0.928 C29 GHL 22 
GHL N09 N1  N 0 1 N N N 41.093 -41.555 30.970 -1.149 1.651  0.106  N09 GHL 23 
GHL N12 N2  N 0 1 N N N 42.525 -43.959 31.934 -2.876 3.852  -0.421 N12 GHL 24 
GHL N17 N3  N 0 1 N N N 40.720 -44.400 28.467 -4.319 -0.248 0.092  N17 GHL 25 
GHL N23 N4  N 0 1 Y N N 38.953 -40.485 30.204 0.918  0.472  -0.006 N23 GHL 26 
GHL N24 N5  N 0 1 Y N N 36.215 -38.205 29.933 3.569  -2.116 -0.132 N24 GHL 27 
GHL O16 O1  O 0 1 N N N 42.071 -42.610 28.806 -2.330 -0.499 1.043  O16 GHL 28 
GHL O30 O2  O 0 1 N N N 32.594 -39.457 28.210 6.947  0.168  1.392  O30 GHL 29 
GHL S07 S1  S 0 1 Y N N 40.632 -38.717 30.785 -0.917 -0.890 -1.047 S07 GHL 30 
GHL H1  H1  H 0 1 N N N 36.886 -43.564 28.286 2.535  1.574  1.721  H1  GHL 31 
GHL H2  H2  H 0 1 N N N 36.926 -42.649 29.831 4.279  1.830  1.964  H2  GHL 32 
GHL H3  H3  H 0 1 N N N 35.383 -42.821 28.929 3.269  3.143  1.313  H3  GHL 33 
GHL H4  H4  H 0 1 N N N 36.328 -41.493 27.058 2.843  1.801  -0.729 H4  GHL 34 
GHL H5  H5  H 0 1 N N N 37.872 -41.321 27.961 4.588  2.058  -0.486 H5  GHL 35 
GHL H6  H6  H 0 1 N N N 38.757 -37.128 30.102 1.021  -2.509 -1.392 H6  GHL 36 
GHL H7  H7  H 0 1 N N N 43.115 -40.964 30.803 -0.655 2.826  -1.565 H7  GHL 37 
GHL H8  H8  H 0 1 N N N 44.136 -42.768 31.506 -1.429 4.157  1.072  H8  GHL 38 
GHL H9  H9  H 0 1 N N N 40.676 -43.589 32.744 -4.431 2.461  -0.164 H9  GHL 39 
GHL H10 H10 H 0 1 N N N 40.758 -44.928 31.549 -3.371 2.676  1.250  H10 GHL 40 
GHL H11 H11 H 0 1 N N N 39.553 -42.984 30.626 -2.597 1.346  -1.387 H11 GHL 41 
GHL H12 H12 H 0 1 N N N 41.448 -45.688 26.981 -4.764 -1.399 1.788  H12 GHL 42 
GHL H13 H13 H 0 1 N N N 42.356 -44.151 27.179 -4.205 -2.323 0.373  H13 GHL 43 
GHL H14 H14 H 0 1 N N N 38.647 -44.061 26.990 -8.162 -0.698 0.437  H14 GHL 44 
GHL H15 H15 H 0 1 N N N 38.522 -44.001 25.199 -7.075 -0.450 1.825  H15 GHL 45 
GHL H16 H16 H 0 1 N N N 39.028 -45.520 26.014 -6.757 0.385  0.285  H16 GHL 46 
GHL H17 H17 H 0 1 N N N 40.191 -42.081 26.933 -5.972 -0.912 -1.700 H17 GHL 47 
GHL H18 H18 H 0 1 N N N 41.695 -42.139 25.953 -5.730 -2.671 -1.575 H18 GHL 48 
GHL H19 H19 H 0 1 N N N 40.098 -42.029 25.139 -7.376 -1.995 -1.548 H19 GHL 49 
GHL H20 H20 H 0 1 N N N 41.139 -45.571 24.600 -6.176 -3.843 0.586  H20 GHL 50 
GHL H21 H21 H 0 1 N N N 40.647 -44.045 23.790 -6.736 -2.919 2.001  H21 GHL 51 
GHL H22 H22 H 0 1 N N N 42.244 -44.155 24.604 -7.822 -3.167 0.613  H22 GHL 52 
GHL H23 H23 H 0 1 N N N 33.328 -37.590 30.605 6.214  -3.416 -0.812 H23 GHL 53 
GHL H24 H24 H 0 1 N N N 34.332 -36.306 29.851 6.754  -2.757 0.750  H24 GHL 54 
GHL H25 H25 H 0 1 N N N 33.201 -37.270 28.842 5.425  -3.940 0.695  H25 GHL 55 
GHL H26 H26 H 0 1 N N N 32.717 -41.142 26.383 7.890  -0.489 -1.285 H26 GHL 56 
GHL H27 H27 H 0 1 N N N 34.385 -40.601 25.996 6.667  0.729  -1.718 H27 GHL 57 
GHL H28 H28 H 0 1 N N N 34.122 -41.915 27.192 8.023  1.169  -0.652 H28 GHL 58 
GHL H29 H29 H 0 1 N N N 42.731 -44.496 32.752 -2.962 3.845  -1.426 H29 GHL 59 
GHL H30 H30 H 0 1 N N N 39.980 -44.989 28.792 -4.899 0.278  -0.481 H30 GHL 60 
GHL H31 H31 H 0 1 N N N 36.522 -37.460 30.525 3.106  -2.966 -0.201 H31 GHL 61 
GHL H32 H32 H 0 1 N N N 42.387 -40.743 32.430 0.405  3.041  -0.151 H32 GHL 62 
GHL H33 H33 H 0 1 N N N 43.406 -42.549 33.132 -1.111 4.992  -0.467 H33 GHL 63 
# 
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 
GHL C22 C19 SING N N 1  
GHL C19 C21 SING N N 2  
GHL C19 C20 SING N N 3  
GHL C19 C18 SING N N 4  
GHL C29 C28 SING N N 5  
GHL C18 N17 SING N N 6  
GHL C28 O30 DOUB N N 7  
GHL C28 C27 SING N N 8  
GHL C02 C03 SING N N 9  
GHL C02 C01 SING N N 10 
GHL N17 C15 SING N N 11 
GHL C27 C03 SING Y N 12 
GHL C27 C25 DOUB Y N 13 
GHL C03 C04 DOUB Y N 14 
GHL O16 C15 DOUB N N 15 
GHL C15 C14 SING N N 16 
GHL C25 C26 SING N N 17 
GHL C25 N24 SING Y N 18 
GHL C04 N24 SING Y N 19 
GHL C04 C05 SING N N 20 
GHL C05 N23 SING Y N 21 
GHL C05 C06 DOUB Y N 22 
GHL N23 C08 DOUB Y N 23 
GHL C06 S07 SING Y N 24 
GHL C08 S07 SING Y N 25 
GHL C08 N09 SING N N 26 
GHL C14 N09 SING N N 27 
GHL C14 C13 SING N N 28 
GHL N09 C10 SING N N 29 
GHL C10 C11 SING N N 30 
GHL C13 N12 SING N N 31 
GHL N12 C11 SING N N 32 
GHL C01 H1  SING N N 33 
GHL C01 H2  SING N N 34 
GHL C01 H3  SING N N 35 
GHL C02 H4  SING N N 36 
GHL C02 H5  SING N N 37 
GHL C06 H6  SING N N 38 
GHL C10 H7  SING N N 39 
GHL C11 H8  SING N N 40 
GHL C13 H9  SING N N 41 
GHL C13 H10 SING N N 42 
GHL C14 H11 SING N N 43 
GHL C18 H12 SING N N 44 
GHL C18 H13 SING N N 45 
GHL C20 H14 SING N N 46 
GHL C20 H15 SING N N 47 
GHL C20 H16 SING N N 48 
GHL C21 H17 SING N N 49 
GHL C21 H18 SING N N 50 
GHL C21 H19 SING N N 51 
GHL C22 H20 SING N N 52 
GHL C22 H21 SING N N 53 
GHL C22 H22 SING N N 54 
GHL C26 H23 SING N N 55 
GHL C26 H24 SING N N 56 
GHL C26 H25 SING N N 57 
GHL C29 H26 SING N N 58 
GHL C29 H27 SING N N 59 
GHL C29 H28 SING N N 60 
GHL N12 H29 SING N N 61 
GHL N17 H30 SING N N 62 
GHL N24 H31 SING N N 63 
GHL C10 H32 SING N N 64 
GHL C11 H33 SING N N 65 
# 
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 
GHL InChI            InChI                1.06  "InChI=1S/C22H33N5O2S/c1-7-15-18(14(3)28)13(2)25-19(15)16-11-30-21(26-16)27-9-8-23-10-17(27)20(29)24-12-22(4,5)6/h11,17,23,25H,7-10,12H2,1-6H3,(H,24,29)/t17-/m1/s1" 
GHL InChIKey         InChI                1.06  BIQUDHDFGPBAHX-QGZVFWFLSA-N                                                                                                                                          
GHL SMILES_CANONICAL CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCC(C)(C)C"                                                                                                       
GHL SMILES           CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCC(C)(C)C"                                                                                                         
GHL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCC(C)(C)C)C)C(=O)C"                                                                                                       
GHL SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCC(C)(C)C)C)C(=O)C"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           GHL 
_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~{R})-~{N}-(2,2-dimethylpropyl)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GHL "Create component"  2022-02-03 PDBE 
GHL "Modify descriptor" 2022-08-22 RCSB 
GHL "Initial release"   2022-09-28 RCSB 
# 
