data_A1H3T
# 
_chem_comp.id                                    A1H3T 
_chem_comp.name                                  Acebilustat 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H27 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CTX-4430; 4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-06 
_chem_comp.pdbx_modified_date                    2024-11-11 
_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                        481.542 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3T 
_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        8RX3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1H3T C1  C1  C 0 1 N N N N N N 34.679 9.819  -0.594 7.959   -3.525 0.097  C1  A1H3T 1  
A1H3T C2  C2  C 0 1 Y N N N N N 34.740 8.377  -0.181 6.987   -2.425 0.263  C2  A1H3T 2  
A1H3T C3  C3  C 0 1 Y N N N N N 33.803 7.535  -0.750 7.314   -1.311 1.038  C3  A1H3T 3  
A1H3T C11 C4  C 0 1 N N S N N N 32.283 3.345  0.324  3.655   3.026  0.004  C11 A1H3T 4  
A1H3T C13 C5  C 0 1 N N N N N N 34.046 2.383  -0.944 3.797   1.277  -1.604 C13 A1H3T 5  
A1H3T C14 C6  C 0 1 N N S N N N 32.651 2.247  -1.605 2.747   2.397  -2.017 C14 A1H3T 6  
A1H3T C16 C7  C 0 1 N N N N N N 31.687 1.941  0.481  2.188   2.577  0.289  C16 A1H3T 7  
A1H3T C17 C8  C 0 1 N N N N N N 31.876 3.486  -1.130 3.464   3.661  -1.420 C17 A1H3T 8  
A1H3T C18 C9  C 0 1 N N N N N N 30.528 1.094  -1.679 0.483   3.058  -1.377 C18 A1H3T 9  
A1H3T C19 C10 C 0 1 Y N N N N N 29.262 0.686  -0.938 -0.698  2.669  -0.526 C19 A1H3T 10 
A1H3T C20 C11 C 0 1 Y N N N N N 28.059 1.018  -1.538 -1.574  1.694  -0.965 C20 A1H3T 11 
A1H3T C21 C12 C 0 1 Y N N N N N 26.880 0.663  -0.915 -2.658  1.336  -0.187 C21 A1H3T 12 
A1H3T C22 C13 C 0 1 Y N N N N N 26.890 -0.021 0.297  -2.867  1.956  1.037  C22 A1H3T 13 
A1H3T C23 C14 C 0 1 Y N N N N N 28.084 -0.374 0.890  -1.986  2.934  1.475  C23 A1H3T 14 
A1H3T C24 C15 C 0 1 Y N N N N N 29.265 -0.026 0.262  -0.901  3.285  0.696  C24 A1H3T 15 
A1H3T C26 C16 C 0 1 Y N N N N N 25.123 0.385  1.878  -4.822  0.716  1.293  C26 A1H3T 16 
A1H3T C27 C17 C 0 1 Y N N N N N 24.681 -0.225 3.042  -6.052  1.157  0.824  C27 A1H3T 17 
A1H3T C28 C18 C 0 1 Y N N N N N 24.069 0.519  4.033  -6.957  0.257  0.305  C28 A1H3T 18 
A1H3T C29 C19 C 0 1 Y N N N N N 23.892 1.878  3.848  -6.636  -1.101 0.250  C29 A1H3T 19 
A1H3T C30 C20 C 0 1 Y N N N N N 24.339 2.503  2.685  -5.398  -1.541 0.723  C30 A1H3T 20 
A1H3T C4  C21 C 0 1 Y N N N N N 33.821 6.198  -0.425 6.402   -0.287 1.189  C4  A1H3T 21 
A1H3T C5  C22 C 0 1 Y N N N N N 34.748 5.673  0.457  5.165   -0.363 0.573  C5  A1H3T 22 
A1H3T C6  C23 C 0 1 Y N N N N N 35.705 6.516  1.029  4.835   -1.463 -0.197 C6  A1H3T 23 
A1H3T C7  C24 C 0 1 Y N N N N N 35.703 7.874  0.705  5.740   -2.492 -0.360 C7  A1H3T 24 
A1H3T O8  O1  O 0 1 N N N N N N 34.964 10.694 0.196  9.162   -3.457 0.699  O8  A1H3T 25 
A1H3T O9  O2  O 0 1 N N N N N N 34.320 10.076 -1.844 7.672   -4.492 -0.579 O9  A1H3T 26 
A1H3T C10 C25 C 0 1 N N N N N N 34.716 4.187  0.784  4.174   0.759  0.743  C10 A1H3T 27 
A1H3T N12 N1  N 0 1 N N N N N N 33.726 3.390  0.062  4.370   1.752  -0.322 N12 A1H3T 28 
A1H3T N15 N2  N 0 1 N N N N N N 31.735 1.362  -0.886 1.633   2.210  -1.036 N15 A1H3T 29 
A1H3T O25 O3  O 0 1 N N N N N N 25.716 -0.399 0.915  -3.932  1.606  1.804  O25 A1H3T 30 
A1H3T C31 C26 C 0 1 Y N N N N N 24.955 1.751  1.687  -4.500  -0.635 1.245  C31 A1H3T 31 
A1H3T O32 O4  O 0 1 Y N N N N N 23.281 2.325  6.238  -7.413  -3.396 -0.411 O32 A1H3T 32 
A1H3T C33 C27 C 0 1 Y N N N N N 23.246 2.662  4.945  -7.604  -2.069 -0.305 C33 A1H3T 33 
A1H3T N34 N3  N 0 1 Y N N N N N 22.613 3.735  4.795  -8.794  -1.780 -0.777 N34 A1H3T 34 
A1H3T C35 C28 C 0 1 Y N N N N N 22.120 4.271  6.023  -9.379  -2.914 -1.190 C35 A1H3T 35 
A1H3T C36 C29 C 0 1 Y N N N N N 22.596 3.322  6.829  -8.523  -3.926 -0.965 C36 A1H3T 36 
A1H3T H1  H1  H 0 1 N N N N N N 33.067 7.921  -1.440 8.279   -1.251 1.520  H1  A1H3T 37 
A1H3T H2  H2  H 0 1 N N N N N N 31.882 4.107  1.008  4.120   3.658  0.760  H2  A1H3T 38 
A1H3T H3  H3  H 0 1 N N N N N N 34.381 1.439  -0.490 3.302   0.316  -1.464 H3  A1H3T 39 
A1H3T H4  H4  H 0 1 N N N N N N 34.806 2.738  -1.655 4.577   1.194  -2.360 H4  A1H3T 40 
A1H3T H5  H5  H 0 1 N N N N N N 32.680 2.120  -2.697 2.471   2.447  -3.070 H5  A1H3T 41 
A1H3T H6  H6  H 0 1 N N N N N N 30.650 1.997  0.843  2.180   1.714  0.955  H6  A1H3T 42 
A1H3T H7  H7  H 0 1 N N N N N N 32.287 1.340  1.179  1.619   3.397  0.726  H7  A1H3T 43 
A1H3T H8  H8  H 0 1 N N N N N N 32.236 4.419  -1.588 2.814   4.535  -1.400 H8  A1H3T 44 
A1H3T H9  H9  H 0 1 N N N N N N 30.790 3.398  -1.282 4.414   3.869  -1.911 H9  A1H3T 45 
A1H3T H10 H10 H 0 1 N N N N N N 30.771 0.283  -2.382 0.232   2.924  -2.429 H10 A1H3T 46 
A1H3T H11 H11 H 0 1 N N N N N N 30.297 2.010  -2.242 0.734   4.103  -1.194 H11 A1H3T 47 
A1H3T H12 H12 H 0 1 N N N N N N 28.044 1.547  -2.480 -1.411  1.211  -1.917 H12 A1H3T 48 
A1H3T H13 H13 H 0 1 N N N N N N 25.937 0.919  -1.374 -3.342  0.574  -0.530 H13 A1H3T 49 
A1H3T H14 H14 H 0 1 N N N N N N 28.096 -0.912 1.827  -2.147  3.419  2.427  H14 A1H3T 50 
A1H3T H15 H15 H 0 1 N N N N N N 30.207 -0.310 0.708  -0.213  4.043  1.038  H15 A1H3T 51 
A1H3T H16 H16 H 0 1 N N N N N N 24.816 -1.288 3.175  -6.300  2.208  0.866  H16 A1H3T 52 
A1H3T H17 H17 H 0 1 N N N N N N 23.732 0.044  4.943  -7.914  0.601  -0.059 H17 A1H3T 53 
A1H3T H18 H18 H 0 1 N N N N N N 24.208 3.567  2.558  -5.145  -2.590 0.682  H18 A1H3T 54 
A1H3T H19 H19 H 0 1 N N N N N N 33.090 5.540  -0.871 6.654   0.575  1.789  H19 A1H3T 55 
A1H3T H20 H20 H 0 1 N N N N N N 36.439 6.121  1.715  3.867   -1.516 -0.674 H20 A1H3T 56 
A1H3T H21 H21 H 0 1 N N N N N N 36.441 8.535  1.135  5.482   -3.348 -0.965 H21 A1H3T 57 
A1H3T H22 H22 H 0 1 N N N N N N 34.885 11.541 -0.227 9.765   -4.201 0.561  H22 A1H3T 58 
A1H3T H23 H23 H 0 1 N N N N N N 34.510 4.084  1.860  3.161   0.361  0.686  H23 A1H3T 59 
A1H3T H24 H24 H 0 1 N N N N N N 35.710 3.772  0.559  4.323   1.233  1.713  H24 A1H3T 60 
A1H3T H27 H27 H 0 1 N N N N N N 25.297 2.223  0.778  -3.542  -0.975 1.611  H27 A1H3T 61 
A1H3T H28 H28 H 0 1 N N N N N N 21.545 5.161  6.232  -10.363 -2.999 -1.626 H28 A1H3T 62 
A1H3T H29 H29 H 0 1 N N N N N N 22.441 3.351  7.897  -8.692  -4.969 -1.186 H29 A1H3T 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 
A1H3T O9  C1  DOUB N N 1  
A1H3T C18 C19 SING N N 2  
A1H3T C18 N15 SING N N 3  
A1H3T C14 C17 SING N N 4  
A1H3T C14 C13 SING N N 5  
A1H3T C14 N15 SING N N 6  
A1H3T C20 C19 DOUB Y N 7  
A1H3T C20 C21 SING Y N 8  
A1H3T C17 C11 SING N N 9  
A1H3T C13 N12 SING N N 10 
A1H3T C19 C24 SING Y N 11 
A1H3T C21 C22 DOUB Y N 12 
A1H3T N15 C16 SING N N 13 
A1H3T C3  C4  DOUB Y N 14 
A1H3T C3  C2  SING Y N 15 
A1H3T C1  C2  SING N N 16 
A1H3T C1  O8  SING N N 17 
A1H3T C4  C5  SING Y N 18 
A1H3T C2  C7  DOUB Y N 19 
A1H3T N12 C11 SING N N 20 
A1H3T N12 C10 SING N N 21 
A1H3T C24 C23 DOUB Y N 22 
A1H3T C22 C23 SING Y N 23 
A1H3T C22 O25 SING N N 24 
A1H3T C11 C16 SING N N 25 
A1H3T C5  C10 SING N N 26 
A1H3T C5  C6  DOUB Y N 27 
A1H3T C7  C6  SING Y N 28 
A1H3T O25 C26 SING N N 29 
A1H3T C31 C26 DOUB Y N 30 
A1H3T C31 C30 SING Y N 31 
A1H3T C26 C27 SING Y N 32 
A1H3T C30 C29 DOUB Y N 33 
A1H3T C27 C28 DOUB Y N 34 
A1H3T C29 C28 SING Y N 35 
A1H3T C29 C33 SING N N 36 
A1H3T N34 C33 DOUB Y N 37 
A1H3T N34 C35 SING Y N 38 
A1H3T C33 O32 SING Y N 39 
A1H3T C35 C36 DOUB Y N 40 
A1H3T O32 C36 SING Y N 41 
A1H3T C3  H1  SING N N 42 
A1H3T C11 H2  SING N N 43 
A1H3T C13 H3  SING N N 44 
A1H3T C13 H4  SING N N 45 
A1H3T C14 H5  SING N N 46 
A1H3T C16 H6  SING N N 47 
A1H3T C16 H7  SING N N 48 
A1H3T C17 H8  SING N N 49 
A1H3T C17 H9  SING N N 50 
A1H3T C18 H10 SING N N 51 
A1H3T C18 H11 SING N N 52 
A1H3T C20 H12 SING N N 53 
A1H3T C21 H13 SING N N 54 
A1H3T C23 H14 SING N N 55 
A1H3T C24 H15 SING N N 56 
A1H3T C27 H16 SING N N 57 
A1H3T C28 H17 SING N N 58 
A1H3T C30 H18 SING N N 59 
A1H3T C4  H19 SING N N 60 
A1H3T C6  H20 SING N N 61 
A1H3T C7  H21 SING N N 62 
A1H3T O8  H22 SING N N 63 
A1H3T C10 H23 SING N N 64 
A1H3T C10 H24 SING N N 65 
A1H3T C31 H27 SING N N 66 
A1H3T C35 H28 SING N N 67 
A1H3T C36 H29 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 
A1H3T InChI            InChI                1.06  "InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1" 
A1H3T InChIKey         InChI                1.06  GERJIEKMNDGSCS-DQEYMECFSA-N                                                                                                                                                               
A1H3T SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1"                                                                                                                      
A1H3T SMILES           CACTVS               3.385 "OC(=O)c1ccc(CN2C[CH]3C[CH]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1"                                                                                                                         
A1H3T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2C[C@@H]3C[C@H]2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6ncco6)C(=O)O"                                                                                                                      
A1H3T SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CC3CC2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6ncco6)C(=O)O"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1H3T 
_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        "4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1H3T CTX-4430                                                                                                                    AUTHOR ? 
2 A1H3T "4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid" PDB    ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H3T "Create component" 2024-02-06 PDBE 
A1H3T "Initial release"  2024-03-20 RCSB 
A1H3T "Modify name"      2024-11-11 PDBE 
# 
