data_I9U
# 
_chem_comp.id                                    I9U 
_chem_comp.name                                  "2-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 F2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-03 
_chem_comp.pdbx_modified_date                    2023-03-17 
_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                        386.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I9U 
_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        7Z3Y 
_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 
I9U C10 C1  C 0 1 Y N N 5.360 14.531 27.068 -1.566 -1.503 -0.544 C10 I9U 1  
I9U C13 C2  C 0 1 N N N 3.973 14.490 29.189 0.489  -1.613 0.883  C13 I9U 2  
I9U C17 C3  C 0 1 Y N N 4.222 10.799 30.489 3.709  0.069  -0.092 C17 I9U 3  
I9U C20 C4  C 0 1 Y N N 4.446 8.734  31.305 5.538  1.106  -0.684 C20 I9U 4  
I9U C21 C5  C 0 1 N N N 5.081 7.540  32.012 6.989  1.454  -0.887 C21 I9U 5  
I9U C22 C6  C 0 1 N N N 6.207 7.920  32.964 7.829  0.597  0.070  C22 I9U 6  
I9U C24 C7  C 0 1 N N N 6.504 10.193 31.779 6.012  -1.064 0.530  C24 I9U 7  
I9U C26 C8  C 0 1 Y N N 3.086 15.271 26.955 -1.551 -0.320 1.543  C26 I9U 8  
I9U C28 C9  C 0 1 Y N N 3.247 15.527 25.601 -2.840 0.123  1.303  C28 I9U 9  
I9U C01 C10 C 0 1 N N N 3.003 15.699 20.310 -8.254 -0.213 -1.249 C01 I9U 10 
I9U C02 C11 C 0 1 Y N N 3.873 15.748 21.565 -6.904 0.207  -0.729 C02 I9U 11 
I9U C03 C12 C 0 1 Y N N 5.183 16.185 21.639 -6.569 1.478  -0.248 C03 I9U 12 
I9U C04 C13 C 0 1 Y N N 5.581 16.064 22.961 -5.268 1.453  0.124  C04 I9U 13 
I9U C05 C14 C 0 1 N N N 6.978 16.448 23.451 -4.486 2.606  0.700  C05 I9U 14 
I9U N06 N1  N 0 1 Y N N 4.550 15.561 23.653 -4.796 0.209  -0.114 N06 I9U 15 
I9U N07 N2  N 0 1 Y N N 3.512 15.383 22.781 -5.843 -0.555 -0.644 N07 I9U 16 
I9U C08 C15 C 0 1 Y N N 4.462 15.290 24.960 -3.490 -0.239 0.131  C08 I9U 17 
I9U C09 C16 C 0 1 Y N N 5.521 14.782 25.709 -2.852 -1.058 -0.790 C09 I9U 18 
I9U F11 F1  F 0 1 N N N 6.400 14.039 27.795 -0.942 -2.296 -1.443 F11 I9U 19 
I9U C12 C17 C 0 1 Y N N 4.145 14.772 27.694 -0.914 -1.133 0.620  C12 I9U 20 
I9U C14 C18 C 0 1 N N N 3.576 13.043 29.473 1.474  -0.624 0.315  C14 I9U 21 
I9U O15 O1  O 0 1 N N N 2.512 12.645 29.128 1.075  0.374  -0.247 O15 I9U 22 
I9U N16 N3  N 0 1 N N N 4.524 12.184 30.168 2.798  -0.847 0.433  N16 I9U 23 
I9U N18 N4  N 0 1 Y N N 3.118 10.131 30.199 3.434  1.189  -0.719 N18 I9U 24 
I9U O19 O2  O 0 1 Y N N 3.225 8.864  30.682 4.445  1.773  -1.053 O19 I9U 25 
I9U C23 C19 C 0 1 N N N 7.192 8.932  32.358 7.419  -0.873 -0.060 C23 I9U 26 
I9U C25 C20 C 0 1 Y N N 5.089 9.934  31.196 5.114  -0.014 -0.055 C25 I9U 27 
I9U F27 F2  F 0 1 N N N 1.885 15.511 27.552 -0.914 0.041  2.678  F27 I9U 28 
I9U H1  H1  H 0 1 N N N 4.925 14.701 29.699 0.646  -1.706 1.958  H1  I9U 29 
I9U H2  H2  H 0 1 N N N 3.190 15.154 29.585 0.636  -2.584 0.409  H2  I9U 30 
I9U H3  H3  H 0 1 N N N 4.300 7.022  32.587 7.278  1.245  -1.917 H3  I9U 31 
I9U H4  H4  H 0 1 N N N 5.486 6.860  31.249 7.148  2.510  -0.668 H4  I9U 32 
I9U H5  H5  H 0 1 N N N 5.766 8.360  33.870 8.884  0.702  -0.180 H5  I9U 33 
I9U H6  H6  H 0 1 N N N 6.762 7.009  33.232 7.664  0.930  1.095  H6  I9U 34 
I9U H7  H7  H 0 1 N N N 7.140 10.595 30.976 5.635  -2.052 0.267  H7  I9U 35 
I9U H8  H8  H 0 1 N N N 6.415 10.938 32.584 6.051  -0.961 1.614  H8  I9U 36 
I9U H9  H9  H 0 1 N N N 2.415 15.917 25.033 -3.336 0.757  2.023  H9  I9U 37 
I9U H10 H10 H 0 1 N N N 2.008 15.307 20.568 -8.304 -0.028 -2.322 H10 I9U 38 
I9U H11 H11 H 0 1 N N N 2.901 16.713 19.895 -8.403 -1.275 -1.056 H11 I9U 39 
I9U H12 H12 H 0 1 N N N 3.473 15.042 19.563 -9.032 0.361  -0.744 H12 I9U 40 
I9U H13 H13 H 0 1 N N N 5.784 16.552 20.820 -7.232 2.328  -0.185 H13 I9U 41 
I9U H14 H14 H 0 1 N N N 6.981 17.503 23.762 -4.498 2.545  1.788  H14 I9U 42 
I9U H15 H15 H 0 1 N N N 7.254 15.813 24.306 -3.457 2.560  0.345  H15 I9U 43 
I9U H16 H16 H 0 1 N N N 7.704 16.304 22.638 -4.939 3.546  0.384  H16 I9U 44 
I9U H17 H17 H 0 1 N N N 6.470 14.582 25.233 -3.360 -1.347 -1.699 H17 I9U 45 
I9U H18 H18 H 0 1 N N N 5.412 12.559 30.433 3.117  -1.645 0.883  H18 I9U 46 
I9U H19 H19 H 0 1 N N N 7.747 8.436  31.548 7.414  -1.158 -1.112 H19 I9U 47 
I9U H20 H20 H 0 1 N N N 7.894 9.248  33.144 8.128  -1.498 0.483  H20 I9U 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 
I9U C01 C02 SING N N 1  
I9U C02 C03 SING Y N 2  
I9U C02 N07 DOUB Y N 3  
I9U C03 C04 DOUB Y N 4  
I9U N07 N06 SING Y N 5  
I9U C04 C05 SING N N 6  
I9U C04 N06 SING Y N 7  
I9U N06 C08 SING N N 8  
I9U C08 C28 DOUB Y N 9  
I9U C08 C09 SING Y N 10 
I9U C28 C26 SING Y N 11 
I9U C09 C10 DOUB Y N 12 
I9U C26 F27 SING N N 13 
I9U C26 C12 DOUB Y N 14 
I9U C10 C12 SING Y N 15 
I9U C10 F11 SING N N 16 
I9U C12 C13 SING N N 17 
I9U O15 C14 DOUB N N 18 
I9U C13 C14 SING N N 19 
I9U C14 N16 SING N N 20 
I9U N16 C17 SING N N 21 
I9U N18 C17 DOUB Y N 22 
I9U N18 O19 SING Y N 23 
I9U C17 C25 SING Y N 24 
I9U O19 C20 SING Y N 25 
I9U C25 C20 DOUB Y N 26 
I9U C25 C24 SING N N 27 
I9U C20 C21 SING N N 28 
I9U C24 C23 SING N N 29 
I9U C21 C22 SING N N 30 
I9U C23 C22 SING N N 31 
I9U C13 H1  SING N N 32 
I9U C13 H2  SING N N 33 
I9U C21 H3  SING N N 34 
I9U C21 H4  SING N N 35 
I9U C22 H5  SING N N 36 
I9U C22 H6  SING N N 37 
I9U C24 H7  SING N N 38 
I9U C24 H8  SING N N 39 
I9U C28 H9  SING N N 40 
I9U C01 H10 SING N N 41 
I9U C01 H11 SING N N 42 
I9U C01 H12 SING N N 43 
I9U C03 H13 SING N N 44 
I9U C05 H14 SING N N 45 
I9U C05 H15 SING N N 46 
I9U C05 H16 SING N N 47 
I9U C09 H17 SING N N 48 
I9U N16 H18 SING N N 49 
I9U C23 H19 SING N N 50 
I9U C23 H20 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 
I9U InChI            InChI                1.06  "InChI=1S/C20H20F2N4O2/c1-11-7-12(2)26(24-11)13-8-16(21)15(17(22)9-13)10-19(27)23-20-14-5-3-4-6-18(14)28-25-20/h7-9H,3-6,10H2,1-2H3,(H,23,25,27)" 
I9U InChIKey         InChI                1.06  KHMWCMCBIAGTAK-UHFFFAOYSA-N                                                                                                                       
I9U SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)n(n1)c2cc(F)c(CC(=O)Nc3noc4CCCCc34)c(F)c2"                                                                                               
I9U SMILES           CACTVS               3.385 "Cc1cc(C)n(n1)c2cc(F)c(CC(=O)Nc3noc4CCCCc34)c(F)c2"                                                                                               
I9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)c2cc(c(c(c2)F)CC(=O)Nc3c4c(on3)CCCC4)F)C"                                                                                             
I9U SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)c2cc(c(c(c2)F)CC(=O)Nc3c4c(on3)CCCC4)F)C"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           I9U 
_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-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I9U "Create component"  2022-03-03 PDBE 
I9U "Modify descriptor" 2022-08-22 RCSB 
I9U "Initial release"   2023-03-22 RCSB 
# 
