data_UHI
# 
_chem_comp.id                                    UHI 
_chem_comp.name                                  "(4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Trotabresib 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-18 
_chem_comp.pdbx_modified_date                    2023-03-24 
_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                        383.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UHI 
_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        8E3W 
_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 
UHI C22  C1  C 0 1 N N N 27.275 4.537 43.011 2.033  -4.204 -0.194 C22  UHI 1  
UHI C18  C2  C 0 1 Y N N 26.290 7.116 39.704 -1.660 -2.166 -0.053 C18  UHI 2  
UHI C11  C3  C 0 1 Y N N 28.157 7.054 37.632 -1.648 0.578  0.371  C11  UHI 3  
UHI C12  C4  C 0 1 Y N N 26.914 7.640 37.430 -2.843 -0.096 0.217  C12  UHI 4  
UHI C10  C5  C 0 1 Y N N 28.466 6.501 38.870 -0.443 -0.120 0.309  C10  UHI 5  
UHI C17  C6  C 0 1 Y N N 25.972 7.676 38.461 -2.849 -1.463 0.006  C17  UHI 6  
UHI C21  C7  C 0 1 N N N 26.814 5.642 42.028 0.627  -3.603 -0.167 C21  UHI 7  
UHI C23  C8  C 0 1 N N N 28.378 4.984 43.969 2.150  -5.726 -0.298 C23  UHI 8  
UHI C25  C9  C 0 1 N N N 30.241 4.744 38.115 1.543  0.495  1.629  C25  UHI 9  
UHI C15  C10 C 0 1 N N N 24.810 8.100 35.347 -4.687 1.289  -1.418 C15  UHI 10 
UHI C19  C11 C 0 1 Y N N 27.541 6.527 39.908 -0.454 -1.503 0.100  C19  UHI 11 
UHI C02  C12 C 0 1 N N N 32.567 4.740 39.123 3.286  1.922  0.875  C02  UHI 12 
UHI C03  C13 C 0 1 Y N N 32.192 5.955 40.035 2.603  2.097  -0.412 C03  UHI 13 
UHI C04  C14 C 0 1 Y N N 33.160 6.486 40.930 3.134  2.895  -1.426 C04  UHI 14 
UHI C05  C15 C 0 1 Y N N 32.828 7.569 41.753 2.458  3.025  -2.607 C05  UHI 15 
UHI C06  C16 C 0 1 Y N N 31.533 8.128 41.681 1.249  2.374  -2.812 C06  UHI 16 
UHI C07  C17 C 0 1 Y N N 30.578 7.604 40.799 0.702  1.580  -1.828 C07  UHI 17 
UHI C08  C18 C 0 1 Y N N 30.916 6.500 39.964 1.373  1.432  -0.615 C08  UHI 18 
UHI C09  C19 C 0 1 N N N 29.874 5.896 39.003 0.842  0.599  0.473  C09  UHI 19 
UHI C24  C20 C 0 1 N N N 26.955 4.767 44.492 2.501  -4.849 -1.501 C24  UHI 20 
UHI C27  C21 C 0 1 N N N 31.906 3.049 37.338 3.425  0.974  3.099  C27  UHI 21 
UHI N26  N1  N 0 1 N N N 31.569 4.187 38.199 2.730  1.139  1.819  N26  UHI 22 
UHI O01  O1  O 0 1 N N N 33.657 4.272 39.175 4.348  2.479  1.087  O01  UHI 23 
UHI O14  O2  O 0 1 N N N 27.527 8.019 34.758 -5.313 -0.184 0.718  O14  UHI 24 
UHI O16  O3  O 0 1 N N N 26.837 9.814 35.907 -4.071 1.922  1.100  O16  UHI 25 
UHI O20  O4  O 0 1 N N N 27.897 5.942 41.150 0.715  -2.193 0.049  O20  UHI 26 
UHI S13  S1  S 0 1 N N N 26.554 8.380 35.801 -4.365 0.788  0.296  S13  UHI 27 
UHI H221 H1  H 0 0 N N N 27.297 3.501 42.642 2.780  -3.682 0.405  H221 UHI 28 
UHI H181 H2  H 0 0 N N N 25.568 7.139 40.507 -1.672 -3.234 -0.213 H181 UHI 29 
UHI H111 H3  H 0 0 N N N 28.881 7.028 36.831 -1.647 1.645  0.540  H111 UHI 30 
UHI H171 H4  H 0 0 N N N 25.006 8.132 38.300 -3.788 -1.984 -0.115 H171 UHI 31 
UHI H211 H5  H 0 0 N N N 26.530 6.544 42.590 0.131  -3.795 -1.118 H211 UHI 32 
UHI H212 H6  H 0 0 N N N 25.951 5.286 41.446 0.053  -4.059 0.640  H212 UHI 33 
UHI H232 H7  H 0 0 N N N 29.179 4.284 44.249 2.972  -6.205 0.233  H232 UHI 34 
UHI H231 H8  H 0 0 N N N 28.788 6.002 43.898 1.224  -6.299 -0.346 H231 UHI 35 
UHI H251 H9  H 0 0 N N N 29.520 4.337 37.422 1.146  -0.115 2.427  H251 UHI 36 
UHI H151 H10 H 0 0 N N N 24.161 8.397 36.184 -5.622 1.848  -1.463 H151 UHI 37 
UHI H152 H11 H 0 0 N N N 24.561 8.700 34.459 -3.870 1.917  -1.772 H152 UHI 38 
UHI H153 H12 H 0 0 N N N 24.656 7.034 35.124 -4.763 0.403  -2.047 H153 UHI 39 
UHI H041 H13 H 0 0 N N N 34.149 6.055 40.975 4.073  3.407  -1.278 H041 UHI 40 
UHI H051 H14 H 0 0 N N N 33.558 7.974 42.438 2.870  3.643  -3.391 H051 UHI 41 
UHI H061 H15 H 0 0 N N N 31.276 8.967 42.311 0.731  2.491  -3.753 H061 UHI 42 
UHI H071 H16 H 0 0 N N N 29.589 8.036 40.752 -0.239 1.076  -1.994 H071 UHI 43 
UHI H242 H17 H 0 0 N N N 26.343 5.629 44.795 1.806  -4.845 -2.341 H242 UHI 44 
UHI H241 H18 H 0 0 N N N 26.734 3.911 45.147 3.555  -4.751 -1.762 H241 UHI 45 
UHI H273 H19 H 0 0 N N N 32.947 2.745 37.522 4.099  0.120  3.038  H273 UHI 46 
UHI H272 H20 H 0 0 N N N 31.234 2.208 37.563 3.998  1.875  3.319  H272 UHI 47 
UHI H271 H21 H 0 0 N N N 31.790 3.340 36.284 2.694  0.805  3.890  H271 UHI 48 
# 
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 
UHI O14 S13  DOUB N N 1  
UHI C15 S13  SING N N 2  
UHI S13 O16  DOUB N N 3  
UHI S13 C12  SING N N 4  
UHI C27 N26  SING N N 5  
UHI C12 C11  DOUB Y N 6  
UHI C12 C17  SING Y N 7  
UHI C11 C10  SING Y N 8  
UHI C25 N26  SING N N 9  
UHI C25 C09  DOUB N N 10 
UHI N26 C02  SING N N 11 
UHI C17 C18  DOUB Y N 12 
UHI C10 C09  SING N N 13 
UHI C10 C19  DOUB Y N 14 
UHI C09 C08  SING N N 15 
UHI C02 O01  DOUB N N 16 
UHI C02 C03  SING N N 17 
UHI C18 C19  SING Y N 18 
UHI C19 O20  SING N N 19 
UHI C08 C03  DOUB Y N 20 
UHI C08 C07  SING Y N 21 
UHI C03 C04  SING Y N 22 
UHI C07 C06  DOUB Y N 23 
UHI C04 C05  DOUB Y N 24 
UHI O20 C21  SING N N 25 
UHI C06 C05  SING Y N 26 
UHI C21 C22  SING N N 27 
UHI C22 C23  SING N N 28 
UHI C22 C24  SING N N 29 
UHI C23 C24  SING N N 30 
UHI C22 H221 SING N N 31 
UHI C18 H181 SING N N 32 
UHI C11 H111 SING N N 33 
UHI C17 H171 SING N N 34 
UHI C21 H211 SING N N 35 
UHI C21 H212 SING N N 36 
UHI C23 H232 SING N N 37 
UHI C23 H231 SING N N 38 
UHI C25 H251 SING N N 39 
UHI C15 H151 SING N N 40 
UHI C15 H152 SING N N 41 
UHI C15 H153 SING N N 42 
UHI C04 H041 SING N N 43 
UHI C05 H051 SING N N 44 
UHI C06 H061 SING N N 45 
UHI C07 H071 SING N N 46 
UHI C24 H242 SING N N 47 
UHI C24 H241 SING N N 48 
UHI C27 H273 SING N N 49 
UHI C27 H272 SING N N 50 
UHI C27 H271 SING N N 51 
# 
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 
UHI SMILES           ACDLabs              12.01 "CS(=O)(=O)c1cc(C2=CN(C)C(=O)c3ccccc23)c(OCC2CC2)cc1"                                                                                   
UHI InChI            InChI                1.06  "InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3" 
UHI InChIKey         InChI                1.06  UWZAJPITKGWMFJ-UHFFFAOYSA-N                                                                                                             
UHI SMILES_CANONICAL CACTVS               3.385 "CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)[S](C)(=O)=O"                                                                                     
UHI SMILES           CACTVS               3.385 "CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)[S](C)(=O)=O"                                                                                     
UHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)S(=O)(=O)C"                                                                                       
UHI SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)S(=O)(=O)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 
UHI "SYSTEMATIC NAME" ACDLabs              12.01 "(4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one" 
UHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-phenyl]-2-methyl-isoquinolin-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 
UHI "Create component" 2022-08-18 RCSB 
UHI "Initial release"  2023-03-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UHI 
_pdbx_chem_comp_synonyms.name         Trotabresib 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
