data_A1AIT
# 
_chem_comp.id                                    A1AIT 
_chem_comp.name                                  "(7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H18 F8 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-22 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        638.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIT 
_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        9B4G 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AIT C10 C1  C 0 1 Y N N N N N 120.112 141.273 100.459 3.442  -0.919 0.391  C10 A1AIT 1  
A1AIT C11 C2  C 0 1 N N S N N N 121.318 140.408 100.848 2.185  -1.530 -0.164 C11 A1AIT 2  
A1AIT C12 C3  C 0 1 Y N N N N N 120.827 139.185 101.602 1.020  -0.595 0.039  C12 A1AIT 3  
A1AIT C13 C4  C 0 1 Y N N N N N 121.175 137.890 101.255 0.475  0.073  -1.041 C13 A1AIT 4  
A1AIT C14 C5  C 0 1 Y N N N N N 120.705 136.822 102.008 -0.593 0.931  -0.857 C14 A1AIT 5  
A1AIT C20 C6  C 0 1 N N N N N N 121.368 131.702 104.984 -6.995 2.684  0.592  C20 A1AIT 6  
A1AIT C26 C7  C 0 1 N N N N N N 118.268 132.199 101.111 -5.058 -1.729 -0.756 C26 A1AIT 7  
A1AIT C30 C8  C 0 1 Y N N N N N 118.838 134.173 102.557 -3.594 0.175  -0.057 C30 A1AIT 8  
A1AIT C34 C9  C 0 1 N N N N N N 123.265 140.658 102.493 0.864  -3.714 0.392  C34 A1AIT 9  
A1AIT C38 C10 C 0 1 N N N N N N 125.716 140.735 102.161 0.104  -5.743 -0.851 C38 A1AIT 10 
A1AIT C43 C11 C 0 1 Y N N N N N 117.638 138.728 96.527  4.186  3.514  -2.248 C43 A1AIT 11 
A1AIT C44 C12 C 0 1 Y N N N N N 117.201 140.061 96.582  5.148  3.462  -1.250 C44 A1AIT 12 
A1AIT C02 C13 C 0 1 N N N N N N 116.241 142.139 96.278  6.802  3.762  0.188  C02 A1AIT 13 
A1AIT C04 C14 C 0 1 Y N N N N N 117.637 140.880 97.602  5.211  2.363  -0.396 C04 A1AIT 14 
A1AIT C05 C15 C 0 1 Y N N N N N 118.496 140.385 98.590  4.302  1.314  -0.553 C05 A1AIT 15 
A1AIT C06 C16 C 0 1 Y N N N N N 118.962 141.363 99.655  4.358  0.138  0.350  C06 A1AIT 16 
A1AIT C09 C17 C 0 1 Y N N N N N 120.140 142.405 101.227 3.893  -1.770 1.382  C09 A1AIT 17 
A1AIT C15 C18 C 0 1 Y N N N N N 119.895 137.061 103.104 -1.117 1.120  0.414  C15 A1AIT 18 
A1AIT C17 C19 C 0 1 Y N N N N N 119.525 134.729 103.620 -3.418 1.481  0.378  C17 A1AIT 19 
A1AIT C18 C20 C 0 1 Y N N N N N 120.333 133.939 104.421 -4.523 2.294  0.588  C18 A1AIT 20 
A1AIT C19 C21 C 0 1 Y N N N N N 120.482 132.596 104.131 -5.794 1.802  0.364  C19 A1AIT 21 
A1AIT C24 C22 C 0 1 Y N N N N N 119.812 132.045 103.058 -5.966 0.500  -0.068 C24 A1AIT 22 
A1AIT C25 C23 C 0 1 Y N N N N N 118.996 132.833 102.278 -4.867 -0.311 -0.284 C25 A1AIT 23 
A1AIT C31 C24 C 0 1 Y N N N N N 119.562 138.350 103.446 -0.568 0.448  1.496  C31 A1AIT 24 
A1AIT C32 C25 C 0 1 Y N N N N N 120.028 139.405 102.701 0.496  -0.412 1.306  C32 A1AIT 25 
A1AIT C35 C26 C 0 1 N N N N N N 124.387 140.410 101.504 1.261  -4.762 -0.649 C35 A1AIT 26 
A1AIT C39 C27 C 0 1 N N N N N N 121.369 142.344 102.133 2.968  -2.904 1.480  C39 A1AIT 27 
A1AIT C41 C28 C 0 1 Y N N N N N 118.950 139.074 98.531  3.342  1.379  -1.559 C41 A1AIT 28 
A1AIT C42 C29 C 0 1 Y N N N N N 118.506 138.242 97.496  3.288  2.475  -2.399 C42 A1AIT 29 
A1AIT F21 F1  F 0 1 N N N N N N 121.716 130.587 104.282 -7.817 2.109  1.567  F21 A1AIT 30 
A1AIT F22 F2  F 0 1 N N N N N N 122.483 132.382 105.351 -6.571 3.945  1.025  F22 A1AIT 31 
A1AIT F23 F3  F 0 1 N N N N N N 120.670 131.344 106.094 -7.710 2.816  -0.603 F23 A1AIT 32 
A1AIT F27 F4  F 0 1 N N N N N N 117.556 133.150 100.449 -5.712 -1.724 -1.993 F27 A1AIT 33 
A1AIT F28 F5  F 0 1 N N N N N N 117.411 131.259 101.597 -3.810 -2.348 -0.891 F28 A1AIT 34 
A1AIT F29 F6  F 0 1 N N N N N N 119.186 131.612 100.293 -5.828 -2.431 0.177  F29 A1AIT 35 
A1AIT F36 F7  F 0 1 N N N N N N 124.405 139.099 101.159 1.551  -4.128 -1.862 F36 A1AIT 36 
A1AIT F37 F8  F 0 1 N N N N N N 124.200 141.178 100.401 2.390  -5.457 -0.205 F37 A1AIT 37 
A1AIT N07 N1  N 0 1 Y N N N N N 118.361 142.530 99.937  5.281  -0.104 1.260  N07 A1AIT 38 
A1AIT N08 N2  N 0 1 Y N N N N N 119.096 143.148 100.909 5.034  -1.204 1.878  N08 A1AIT 39 
A1AIT N33 N3  N 0 1 N N N N N N 122.061 141.121 101.837 1.972  -2.774 0.586  N33 A1AIT 40 
A1AIT N45 N4  N 0 1 N N N N N N 116.323 140.832 95.743  6.166  4.331  -0.856 N45 A1AIT 41 
A1AIT O01 O1  O 0 1 N N N N N N 115.611 143.032 95.842  7.745  4.246  0.784  O01 A1AIT 42 
A1AIT O03 O2  O 0 1 N N N N N N 117.041 142.185 97.421  6.231  2.580  0.468  O03 A1AIT 43 
A1AIT O16 O3  O 0 1 N N N N N N 119.360 136.077 103.944 -2.167 1.964  0.597  O16 A1AIT 44 
A1AIT O40 O4  O 0 1 N N N N N N 121.689 143.163 102.922 3.085  -3.830 2.260  O40 A1AIT 45 
A1AIT H1  H1  H 0 1 N N N N N N 121.918 140.132 99.969  2.310  -1.747 -1.225 H1  A1AIT 46 
A1AIT H2  H2  H 0 1 N N N N N N 121.811 137.711 100.400 0.884  -0.074 -2.030 H2  A1AIT 47 
A1AIT H3  H3  H 0 1 N N N N N N 120.970 135.810 101.740 -1.018 1.453  -1.701 H3  A1AIT 48 
A1AIT H4  H4  H 0 1 N N N N N N 118.184 134.783 101.951 -2.736 -0.459 -0.222 H4  A1AIT 49 
A1AIT H5  H5  H 0 1 N N N N N N 123.043 139.720 103.022 -0.016 -3.172 0.046  H5  A1AIT 50 
A1AIT H6  H6  H 0 1 N N N N N N 123.591 141.419 103.217 0.638  -4.208 1.337  H6  A1AIT 51 
A1AIT H7  H7  H 0 1 N N N N N N 125.849 140.104 103.052 -0.776 -5.201 -1.198 H7  A1AIT 52 
A1AIT H8  H8  H 0 1 N N N N N N 126.533 140.543 101.450 0.387  -6.490 -1.593 H8  A1AIT 53 
A1AIT H9  H9  H 0 1 N N N N N N 125.729 141.794 102.457 -0.122 -6.237 0.094  H9  A1AIT 54 
A1AIT H10 H10 H 0 1 N N N N N N 117.299 138.081 95.731  4.137  4.370  -2.905 H10 A1AIT 55 
A1AIT H11 H11 H 0 1 N N N N N N 120.844 134.371 105.269 -4.390 3.311  0.926  H11 A1AIT 56 
A1AIT H12 H12 H 0 1 N N N N N N 119.928 130.996 102.830 -6.961 0.116  -0.242 H12 A1AIT 57 
A1AIT H13 H13 H 0 1 N N N N N N 118.932 138.534 104.304 -0.974 0.595  2.486  H13 A1AIT 58 
A1AIT H14 H14 H 0 1 N N N N N N 119.766 140.415 102.979 0.921  -0.939 2.147  H14 A1AIT 59 
A1AIT H15 H15 H 0 1 N N N N N N 119.638 138.700 99.275  2.637  0.570  -1.684 H15 A1AIT 60 
A1AIT H16 H16 H 0 1 N N N N N N 118.841 137.216 97.451  2.540  2.519  -3.177 H16 A1AIT 61 
A1AIT H18 H18 H 0 1 N N N N N N 115.853 140.502 94.925  6.378  5.187  -1.260 H18 A1AIT 62 
A1AIT H17 H17 H 0 1 N N N N N N 118.876 144.033 101.319 5.579  -1.579 2.587  H17 A1AIT 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 
A1AIT N45 C02 SING N N 1  
A1AIT N45 C44 SING N N 2  
A1AIT O01 C02 DOUB N N 3  
A1AIT C02 O03 SING N N 4  
A1AIT C43 C44 DOUB Y N 5  
A1AIT C43 C42 SING Y N 6  
A1AIT C44 C04 SING Y N 7  
A1AIT O03 C04 SING N N 8  
A1AIT C42 C41 DOUB Y N 9  
A1AIT C04 C05 DOUB Y N 10 
A1AIT C41 C05 SING Y N 11 
A1AIT C05 C06 SING N N 12 
A1AIT C06 N07 DOUB Y N 13 
A1AIT C06 C10 SING Y N 14 
A1AIT N07 N08 SING Y N 15 
A1AIT F29 C26 SING N N 16 
A1AIT F37 C35 SING N N 17 
A1AIT F27 C26 SING N N 18 
A1AIT C10 C11 SING N N 19 
A1AIT C10 C09 DOUB Y N 20 
A1AIT C11 C12 SING N N 21 
A1AIT C11 N33 SING N N 22 
A1AIT N08 C09 SING Y N 23 
A1AIT C26 F28 SING N N 24 
A1AIT C26 C25 SING N N 25 
A1AIT F36 C35 SING N N 26 
A1AIT C09 C39 SING N N 27 
A1AIT C13 C12 DOUB Y N 28 
A1AIT C13 C14 SING Y N 29 
A1AIT C35 C38 SING N N 30 
A1AIT C35 C34 SING N N 31 
A1AIT C12 C32 SING Y N 32 
A1AIT N33 C39 SING N N 33 
A1AIT N33 C34 SING N N 34 
A1AIT C14 C15 DOUB Y N 35 
A1AIT C39 O40 DOUB N N 36 
A1AIT C25 C30 DOUB Y N 37 
A1AIT C25 C24 SING Y N 38 
A1AIT C30 C17 SING Y N 39 
A1AIT C32 C31 DOUB Y N 40 
A1AIT C24 C19 DOUB Y N 41 
A1AIT C15 C31 SING Y N 42 
A1AIT C15 O16 SING N N 43 
A1AIT C17 O16 SING N N 44 
A1AIT C17 C18 DOUB Y N 45 
A1AIT C19 C18 SING Y N 46 
A1AIT C19 C20 SING N N 47 
A1AIT F21 C20 SING N N 48 
A1AIT C20 F22 SING N N 49 
A1AIT C20 F23 SING N N 50 
A1AIT C11 H1  SING N N 51 
A1AIT C13 H2  SING N N 52 
A1AIT C14 H3  SING N N 53 
A1AIT C30 H4  SING N N 54 
A1AIT C34 H5  SING N N 55 
A1AIT C34 H6  SING N N 56 
A1AIT C38 H7  SING N N 57 
A1AIT C38 H8  SING N N 58 
A1AIT C38 H9  SING N N 59 
A1AIT C43 H10 SING N N 60 
A1AIT C18 H11 SING N N 61 
A1AIT C24 H12 SING N N 62 
A1AIT C31 H13 SING N N 63 
A1AIT C32 H14 SING N N 64 
A1AIT C41 H15 SING N N 65 
A1AIT C42 H16 SING N N 66 
A1AIT N45 H18 SING N N 67 
A1AIT N08 H17 SING N N 68 
# 
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 
A1AIT SMILES           ACDLabs              12.01 "FC(F)(F)c1cc(cc(c1)C(F)(F)F)Oc1ccc(cc1)C1c2c([NH]nc2c2cccc3NC(=O)Oc23)C(=O)N1CC(C)(F)F"                                                                                                                                  
A1AIT InChI            InChI                1.06  "InChI=1S/C29H18F8N4O4/c1-27(30,31)12-41-23(20-21(39-40-22(20)25(41)42)18-3-2-4-19-24(18)45-26(43)38-19)13-5-7-16(8-6-13)44-17-10-14(28(32,33)34)9-15(11-17)29(35,36)37/h2-11,23H,12H2,1H3,(H,38,43)(H,39,40)/t23-/m0/s1" 
A1AIT InChIKey         InChI                1.06  OFKFAYQYNRXLHR-QHCPKHFHSA-N                                                                                                                                                                                               
A1AIT SMILES_CANONICAL CACTVS               3.385 "CC(F)(F)CN1[C@@H](c2ccc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)c4c([nH]nc4c5cccc6NC(=O)Oc56)C1=O"                                                                                                                             
A1AIT SMILES           CACTVS               3.385 "CC(F)(F)CN1[CH](c2ccc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)c4c([nH]nc4c5cccc6NC(=O)Oc56)C1=O"                                                                                                                               
A1AIT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(CN1[C@H](c2c(n[nH]c2C1=O)c3cccc4c3OC(=O)N4)c5ccc(cc5)Oc6cc(cc(c6)C(F)(F)F)C(F)(F)F)(F)F"                                                                                                                              
A1AIT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CN1C(c2c(n[nH]c2C1=O)c3cccc4c3OC(=O)N4)c5ccc(cc5)Oc6cc(cc(c6)C(F)(F)F)C(F)(F)F)(F)F"                                                                                                                                  
# 
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 
A1AIT "SYSTEMATIC NAME" ACDLabs              12.01 "(7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-one"          
A1AIT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[(4~{S})-5-[2,2-bis(fluoranyl)propyl]-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-6-oxidanylidene-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3~{H}-1,3-benzoxazol-2-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 
A1AIT "Create component" 2024-03-22 RCSB 
A1AIT "Initial release"  2024-09-04 RCSB 
# 
