data_UJX
# 
_chem_comp.id                                    UJX 
_chem_comp.name                                  " ethyl 2-acetamido-7-hydroxy-4-(pyridin-3-yl)-4H-chromene-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ethyl (4S)-2-acetamido-7-oxidanyl-4-pyridin-3-yl-4H-chromene-3-carboxylate; ethyl 2-(acetylamino)-7-hydroxy-4-pyridin-3-yl-4H-chromene-3-carboxylate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-06 
_chem_comp.pdbx_modified_date                    2024-01-26 
_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                        354.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UJX 
_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        8CGW 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UJX C13 C1  C 0 1 Y N N N N N 29.874 31.475 19.484 -0.152 -1.818 -1.407 C13 UJX 1  
UJX C15 C2  C 0 1 Y N N N N N 29.359 31.268 21.795 -0.938 -3.946 -1.809 C15 UJX 2  
UJX C17 C3  C 0 1 Y N N N N N 27.576 31.651 20.156 -0.657 -3.230 0.451  C17 UJX 3  
UJX C20 C4  C 0 1 Y N N N N N 25.203 29.263 17.058 3.971  -1.095 0.983  C20 UJX 4  
UJX C21 C5  C 0 1 Y N N N N N 24.214 30.067 16.428 4.326  0.056  0.292  C21 UJX 5  
UJX C24 C6  C 0 1 Y N N N N N 25.753 31.993 16.469 2.001  0.585  -0.010 C24 UJX 6  
UJX C01 C7  C 0 1 N N N N N N 26.953 35.177 11.955 -1.475 4.751  -0.991 C01 UJX 7  
UJX C02 C8  C 0 1 N N N N N N 26.746 34.357 13.282 -0.562 3.570  -0.780 C02 UJX 8  
UJX C04 C9  C 0 1 N N N N N N 27.326 33.830 15.936 -0.198 1.372  -0.005 C04 UJX 9  
UJX C05 C10 C 0 1 N N N N N N 28.387 33.388 16.768 -0.660 0.296  0.675  C05 UJX 10 
UJX C06 C11 C 0 1 N N N N N N 29.891 33.706 16.423 -1.977 0.307  1.168  C06 UJX 11 
UJX C08 C12 C 0 1 N N N N N N 30.735 33.445 14.043 -4.320 0.068  0.908  C08 UJX 12 
UJX C09 C13 C 0 1 N N N N N N 30.444 34.050 12.588 -5.352 -0.258 -0.174 C09 UJX 13 
UJX C11 C14 C 0 1 N N S N N N 28.189 31.883 17.463 0.205  -0.914 0.905  C11 UJX 14 
UJX C12 C15 C 0 1 Y N N N N N 28.529 31.681 19.069 -0.211 -2.012 -0.040 C12 UJX 15 
UJX C16 C16 C 0 1 Y N N N N N 27.983 31.452 21.514 -1.019 -4.214 -0.456 C16 UJX 16 
UJX C18 C17 C 0 1 Y N N N N N 26.760 31.227 17.098 1.653  -0.563 0.685  C18 UJX 17 
UJX C19 C18 C 0 1 Y N N N N N 26.453 29.861 17.375 2.639  -1.401 1.175  C19 UJX 18 
UJX C23 C19 C 0 1 Y N N N N N 24.469 31.424 16.128 3.341  0.894  -0.204 C23 UJX 19 
UJX N03 N1  N 0 1 N N N N N N 27.464 34.549 14.580 -1.032 2.450  -0.197 N03 UJX 20 
UJX N14 N2  N 0 1 Y N N N N N 30.272 31.279 20.783 -0.513 -2.774 -2.240 N14 UJX 21 
UJX O07 O1  O 0 1 N N N N N N 30.207 34.271 15.170 -3.009 0.039  0.340  O07 UJX 22 
UJX O10 O2  O 0 1 N N N N N N 30.859 33.459 17.153 -2.186 0.558  2.341  O10 UJX 23 
UJX O22 O3  O 0 1 N N N N N N 22.996 29.493 16.114 5.637  0.359  0.103  O22 UJX 24 
UJX O25 O4  O 0 1 N N N N N N 26.027 33.327 16.175 1.050  1.418  -0.498 O25 UJX 25 
UJX O26 O5  O 0 1 N N N N N N 25.909 33.453 13.225 0.596  3.629  -1.135 O26 UJX 26 
UJX H1  H1  H 0 1 N N N N N N 30.638 31.473 18.721 0.191  -0.871 -1.797 H1  UJX 27 
UJX H2  H2  H 0 1 N N N N N N 29.686 31.119 22.814 -1.225 -4.704 -2.522 H2  UJX 28 
UJX H3  H3  H 0 1 N N N N N N 26.527 31.783 19.937 -0.710 -3.411 1.514  H3  UJX 29 
UJX H4  H4  H 0 1 N N N N N N 25.010 28.226 17.289 4.738  -1.753 1.366  H4  UJX 30 
UJX H5  H5  H 0 1 N N N N N N 26.286 34.785 11.173 -1.853 5.094  -0.028 H5  UJX 31 
UJX H6  H6  H 0 1 N N N N N N 26.719 36.236 12.138 -0.921 5.557  -1.472 H6  UJX 32 
UJX H7  H7  H 0 1 N N N N N N 27.998 35.084 11.626 -2.311 4.455  -1.625 H7  UJX 33 
UJX H10 H10 H 0 1 N N N N N N 30.273 32.449 14.100 -4.519 1.060  1.313  H10 UJX 34 
UJX H11 H11 H 0 1 N N N N N N 31.824 33.351 14.165 -4.386 -0.671 1.707  H11 UJX 35 
UJX H12 H12 H 0 1 N N N N N N 30.865 33.382 11.822 -5.153 -1.250 -0.579 H12 UJX 36 
UJX H13 H13 H 0 1 N N N N N N 29.358 34.140 12.439 -6.352 -0.236 0.259  H13 UJX 37 
UJX H14 H14 H 0 1 N N N N N N 30.909 35.043 12.504 -5.286 0.481  -0.973 H14 UJX 38 
UJX H15 H15 H 0 1 N N N N N N 28.926 31.249 16.948 0.082  -1.257 1.933  H15 UJX 39 
UJX H16 H16 H 0 1 N N N N N N 27.254 31.442 22.310 -1.360 -5.178 -0.109 H16 UJX 40 
UJX H17 H17 H 0 1 N N N N N N 27.208 29.251 17.849 2.365  -2.299 1.709  H17 UJX 41 
UJX H18 H18 H 0 1 N N N N N N 23.713 32.029 15.649 3.616  1.790  -0.741 H18 UJX 42 
UJX H19 H19 H 0 1 N N N N N N 28.155 35.271 14.565 -1.958 2.403  0.087  H19 UJX 43 
UJX H20 H20 H 0 1 N N N N N N 22.996 28.582 16.383 6.012  -0.007 -0.710 H20 UJX 44 
# 
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 
UJX C01 C02 SING N N 1  
UJX C09 C08 SING N N 2  
UJX O26 C02 DOUB N N 3  
UJX C02 N03 SING N N 4  
UJX C08 O07 SING N N 5  
UJX N03 C04 SING N N 6  
UJX O07 C06 SING N N 7  
UJX C04 O25 SING N N 8  
UJX C04 C05 DOUB N N 9  
UJX O22 C21 SING N N 10 
UJX C23 C21 DOUB Y N 11 
UJX C23 C24 SING Y N 12 
UJX O25 C24 SING N N 13 
UJX C06 C05 SING N N 14 
UJX C06 O10 DOUB N N 15 
UJX C21 C20 SING Y N 16 
UJX C24 C18 DOUB Y N 17 
UJX C05 C11 SING N N 18 
UJX C20 C19 DOUB Y N 19 
UJX C18 C19 SING Y N 20 
UJX C18 C11 SING N N 21 
UJX C11 C12 SING N N 22 
UJX C12 C13 DOUB Y N 23 
UJX C12 C17 SING Y N 24 
UJX C13 N14 SING Y N 25 
UJX C17 C16 DOUB Y N 26 
UJX N14 C15 DOUB Y N 27 
UJX C16 C15 SING Y N 28 
UJX C13 H1  SING N N 29 
UJX C15 H2  SING N N 30 
UJX C17 H3  SING N N 31 
UJX C20 H4  SING N N 32 
UJX C01 H5  SING N N 33 
UJX C01 H6  SING N N 34 
UJX C01 H7  SING N N 35 
UJX C08 H10 SING N N 36 
UJX C08 H11 SING N N 37 
UJX C09 H12 SING N N 38 
UJX C09 H13 SING N N 39 
UJX C09 H14 SING N N 40 
UJX C11 H15 SING N N 41 
UJX C16 H16 SING N N 42 
UJX C19 H17 SING N N 43 
UJX C23 H18 SING N N 44 
UJX N03 H19 SING N N 45 
UJX O22 H20 SING N N 46 
# 
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 
UJX InChI            InChI                1.06  "InChI=1S/C19H18N2O5/c1-3-25-19(24)17-16(12-5-4-8-20-10-12)14-7-6-13(23)9-15(14)26-18(17)21-11(2)22/h4-10,16,23H,3H2,1-2H3,(H,21,22)/t16-/m0/s1" 
UJX InChIKey         InChI                1.06  GGBHINRNYAAYMX-INIZCTEOSA-N                                                                                                                      
UJX SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2[C@@H]1c3cccnc3"                                                                                               
UJX SMILES           CACTVS               3.385 "CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2[CH]1c3cccnc3"                                                                                                 
UJX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C1=C(Oc2cc(ccc2[C@@H]1c3cccnc3)O)NC(=O)C"                                                                                               
UJX SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C1=C(Oc2cc(ccc2C1c3cccnc3)O)NC(=O)C"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           UJX 
_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        "ethyl (4~{S})-2-acetamido-7-oxidanyl-4-pyridin-3-yl-4~{H}-chromene-3-carboxylate" 
# 
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 UJX "ethyl (4S)-2-acetamido-7-oxidanyl-4-pyridin-3-yl-4H-chromene-3-carboxylate" PDB    ? 
2 UJX "ethyl 2-(acetylamino)-7-hydroxy-4-pyridin-3-yl-4H-chromene-3-carboxylate"   CHEMBL ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UJX "Create component" 2023-02-06 PDBE 
UJX "Initial release"  2024-01-31 RCSB 
# 
