data_A1LYQ
# 
_chem_comp.id                                    A1LYQ 
_chem_comp.name                                  SAR247799 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 Cl N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[4-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-04 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        425.822 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYQ 
_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        8YIC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LYQ C1  C1  C  0 1 N N N N N N 110.687 98.223  73.010 5.146  2.114  1.523  C1  A1LYQ 1  
A1LYQ C10 C2  C  0 1 Y N N N N N 104.861 105.256 79.777 -6.436 -1.548 0.953  C10 A1LYQ 2  
A1LYQ C11 C3  C  0 1 Y N N N N N 104.674 105.487 81.126 -7.631 -0.990 1.362  C11 A1LYQ 3  
A1LYQ C12 C4  C  0 1 Y N N N N N 103.415 105.660 81.654 -8.136 0.121  0.711  C12 A1LYQ 4  
A1LYQ C13 C5  C  0 1 Y N N N N N 102.337 105.603 80.795 -7.446 0.675  -0.352 C13 A1LYQ 5  
A1LYQ C14 C6  C  0 1 Y N N N N N 102.504 105.373 79.445 -6.250 0.120  -0.766 C14 A1LYQ 6  
A1LYQ C15 C7  C  0 1 Y N N N N N 106.327 103.187 75.659 -1.117 -0.893 -0.138 C15 A1LYQ 7  
A1LYQ C16 C8  C  0 1 Y N N N N N 109.016 102.162 72.610 3.137  -1.214 -0.280 C16 A1LYQ 8  
A1LYQ C17 C9  C  0 1 Y N N N N N 109.856 101.683 71.614 4.514  -1.171 -0.254 C17 A1LYQ 9  
A1LYQ C18 C10 C  0 1 N N N N N N 110.180 102.524 70.410 5.313  -2.296 -0.859 C18 A1LYQ 10 
A1LYQ C19 C11 C  0 1 Y N N N N N 110.386 100.402 71.764 5.166  -0.093 0.331  C19 A1LYQ 11 
A1LYQ C2  C12 C  0 1 Y N N N N N 110.103 99.601  72.869 4.433  0.947  0.890  C2  A1LYQ 12 
A1LYQ C20 C13 C  0 1 N N N N N N 110.555 99.289  69.692 7.174  0.569  -0.754 C20 A1LYQ 13 
A1LYQ C21 C14 C  0 1 N N N N N N 110.942 97.828  69.517 8.667  0.518  -0.554 C21 A1LYQ 14 
A1LYQ C3  C15 C  0 1 Y N N N N N 109.257 100.117 73.840 3.056  0.912  0.867  C3  A1LYQ 15 
A1LYQ C4  C16 C  0 1 Y N N N N N 108.706 101.387 73.721 2.397  -0.171 0.281  C4  A1LYQ 16 
A1LYQ C5  C17 C  0 1 Y N N N N N 107.830 101.890 74.760 0.921  -0.210 0.249  C5  A1LYQ 17 
A1LYQ C6  C18 C  0 1 Y N N N N N 106.738 102.251 76.571 -1.153 0.344  0.535  C6  A1LYQ 18 
A1LYQ C7  C19 C  0 1 Y N N N N N 106.183 102.267 77.831 -2.397 0.904  0.830  C7  A1LYQ 19 
A1LYQ C8  C20 C  0 1 Y N N N N N 104.924 104.050 77.207 -3.414 -0.911 -0.165 C8  A1LYQ 20 
A1LYQ C9  C21 C  0 1 Y N N N N N 103.772 105.196 78.943 -5.739 -0.991 -0.110 C9  A1LYQ 21 
A1LYQ N1  N1  N  0 1 Y N N N N N 107.694 101.434 75.965 0.135  0.713  0.745  N1  A1LYQ 22 
A1LYQ N2  N2  N  0 1 Y N N N N N 105.264 103.172 78.138 -3.488 0.252  0.467  N2  A1LYQ 23 
A1LYQ N3  N3  N  0 1 Y N N N N N 105.429 104.073 75.980 -2.259 -1.479 -0.465 N3  A1LYQ 24 
A1LYQ O1  O1  O  0 1 N N N N N N 103.992 104.956 77.566 -4.563 -1.539 -0.515 O1  A1LYQ 25 
A1LYQ O2  O2  O  0 1 Y N N N N N 107.015 102.963 74.511 0.185  -1.198 -0.299 O2  A1LYQ 26 
A1LYQ O3  O3  O  0 1 N N N N N N 111.214 99.909  70.789 6.523  -0.054 0.355  O3  A1LYQ 27 
A1LYQ O4  O4  O  0 1 N N N N N N 110.428 97.006  70.296 9.487  1.047  -1.476 O4  A1LYQ 28 
A1LYQ O5  O5  O  0 1 N N N N N N 111.739 97.551  68.601 9.126  0.001  0.437  O5  A1LYQ 29 
A1LYQ CL1 CL1 CL 0 0 N N N N N N 100.742 105.828 81.441 -8.083 2.069  -1.167 CL1 A1LYQ 30 
A1LYQ H1  H1  H  0 1 N N N N N N 111.647 98.284  73.544 5.320  2.884  0.771  H1  A1LYQ 31 
A1LYQ H2  H2  H  0 1 N N N N N N 109.992 97.587  73.577 4.532  2.523  2.326  H2  A1LYQ 32 
A1LYQ H3  H3  H  0 1 N N N N N N 110.849 97.790  72.012 6.101  1.780  1.929  H3  A1LYQ 33 
A1LYQ H4  H4  H  0 1 N N N N N N 105.857 105.123 79.381 -6.042 -2.415 1.462  H4  A1LYQ 34 
A1LYQ H5  H5  H  0 1 N N N N N N 105.533 105.533 81.779 -8.172 -1.421 2.192  H5  A1LYQ 35 
A1LYQ H6  H6  H  0 1 N N N N N N 103.275 105.835 82.710 -9.071 0.555  1.033  H6  A1LYQ 36 
A1LYQ H7  H7  H  0 1 N N N N N N 101.647 105.332 78.789 -5.711 0.552  -1.596 H7  A1LYQ 37 
A1LYQ H8  H8  H  0 1 N N N N N N 108.597 103.153 72.520 2.631  -2.051 -0.739 H8  A1LYQ 38 
A1LYQ H9  H9  H  0 1 N N N N N N 109.441 102.332 69.618 5.504  -3.055 -0.101 H9  A1LYQ 39 
A1LYQ H10 H10 H  0 1 N N N N N N 110.151 103.588 70.688 4.753  -2.738 -1.683 H10 A1LYQ 40 
A1LYQ H11 H11 H  0 1 N N N N N N 111.185 102.268 70.043 6.262  -1.908 -1.231 H11 A1LYQ 41 
A1LYQ H12 H12 H  0 1 N N N N N N 110.816 99.834  68.773 6.853  1.609  -0.827 H12 A1LYQ 42 
A1LYQ H13 H13 H  0 1 N N N N N N 109.469 99.347  69.857 6.913  0.043  -1.672 H13 A1LYQ 43 
A1LYQ H14 H14 H  0 1 N N N N N N 109.022 99.518  74.707 2.487  1.720  1.302  H14 A1LYQ 44 
A1LYQ H15 H15 H  0 1 N N N N N N 106.496 101.543 78.569 -2.466 1.851  1.345  H15 A1LYQ 45 
A1LYQ H16 H16 H  0 1 N N N N N N 110.737 96.133  70.085 10.436 0.990  -1.303 H16 A1LYQ 46 
# 
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 
A1LYQ O5  C21 DOUB N N 1  
A1LYQ C21 C20 SING N N 2  
A1LYQ C21 O4  SING N N 3  
A1LYQ C20 O3  SING N N 4  
A1LYQ C18 C17 SING N N 5  
A1LYQ O3  C19 SING N N 6  
A1LYQ C17 C19 DOUB Y N 7  
A1LYQ C17 C16 SING Y N 8  
A1LYQ C19 C2  SING Y N 9  
A1LYQ C16 C4  DOUB Y N 10 
A1LYQ C2  C1  SING N N 11 
A1LYQ C2  C3  DOUB Y N 12 
A1LYQ C4  C3  SING Y N 13 
A1LYQ C4  C5  SING N N 14 
A1LYQ O2  C5  SING Y N 15 
A1LYQ O2  C15 SING Y N 16 
A1LYQ C5  N1  DOUB Y N 17 
A1LYQ C15 N3  DOUB Y N 18 
A1LYQ C15 C6  SING Y N 19 
A1LYQ N1  C6  SING Y N 20 
A1LYQ N3  C8  SING Y N 21 
A1LYQ C6  C7  DOUB Y N 22 
A1LYQ C8  O1  SING N N 23 
A1LYQ C8  N2  DOUB Y N 24 
A1LYQ O1  C9  SING N N 25 
A1LYQ C7  N2  SING Y N 26 
A1LYQ C9  C14 DOUB Y N 27 
A1LYQ C9  C10 SING Y N 28 
A1LYQ C14 C13 SING Y N 29 
A1LYQ C10 C11 DOUB Y N 30 
A1LYQ C13 CL1 SING N N 31 
A1LYQ C13 C12 DOUB Y N 32 
A1LYQ C11 C12 SING Y N 33 
A1LYQ C1  H1  SING N N 34 
A1LYQ C1  H2  SING N N 35 
A1LYQ C1  H3  SING N N 36 
A1LYQ C10 H4  SING N N 37 
A1LYQ C11 H5  SING N N 38 
A1LYQ C12 H6  SING N N 39 
A1LYQ C14 H7  SING N N 40 
A1LYQ C16 H8  SING N N 41 
A1LYQ C18 H9  SING N N 42 
A1LYQ C18 H10 SING N N 43 
A1LYQ C18 H11 SING N N 44 
A1LYQ C20 H12 SING N N 45 
A1LYQ C20 H13 SING N N 46 
A1LYQ C3  H14 SING N N 47 
A1LYQ C7  H15 SING N N 48 
A1LYQ O4  H16 SING N N 49 
# 
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 
A1LYQ InChI            InChI                1.06  "InChI=1S/C21H16ClN3O5/c1-11-6-13(7-12(2)18(11)28-10-17(26)27)19-24-16-9-23-21(25-20(16)30-19)29-15-5-3-4-14(22)8-15/h3-9H,10H2,1-2H3,(H,26,27)" 
A1LYQ InChIKey         InChI                1.06  WRBZNIUFAKIIQG-UHFFFAOYSA-N                                                                                                                      
A1LYQ SMILES_CANONICAL CACTVS               3.385 "Cc1cc(cc(C)c1OCC(O)=O)c2oc3nc(Oc4cccc(Cl)c4)ncc3n2"                                                                                             
A1LYQ SMILES           CACTVS               3.385 "Cc1cc(cc(C)c1OCC(O)=O)c2oc3nc(Oc4cccc(Cl)c4)ncc3n2"                                                                                             
A1LYQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1OCC(=O)O)C)c2nc3cnc(nc3o2)Oc4cccc(c4)Cl"                                                                                             
A1LYQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1OCC(=O)O)C)c2nc3cnc(nc3o2)Oc4cccc(c4)Cl"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1LYQ 
_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-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LYQ "Create component" 2024-03-04 PDBJ 
A1LYQ "Initial release"  2024-12-11 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LYQ 
_pdbx_chem_comp_synonyms.name         "2-[4-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
