data_A1LXQ
# 
_chem_comp.id                                    A1LXQ 
_chem_comp.name                                  "dimethyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)benzene-1,3-dicarboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-04 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        327.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LXQ 
_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        8Y26 
_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 
A1LXQ C1  C1  C 0 1 Y N N N N N 21.823 13.660 28.320 2.837  0.055  -0.003 C1  A1LXQ 1  
A1LXQ C10 C2  C 0 1 Y N N N N N 15.814 13.032 27.080 -3.464 -1.012 -0.007 C10 A1LXQ 2  
A1LXQ C11 C3  C 0 1 N N N N N N 14.514 12.261 28.916 -4.910 0.942  0.005  C11 A1LXQ 3  
A1LXQ C12 C4  C 0 1 N N N N N N 13.400 12.867 26.782 -5.841 -1.230 -0.002 C12 A1LXQ 4  
A1LXQ C13 C5  C 0 1 N N N N N N 14.784 13.081 26.086 -4.624 -1.812 -0.008 C13 A1LXQ 5  
A1LXQ C14 C6  C 0 1 N N N N N N 22.072 13.662 25.973 2.762  2.542  -0.001 C14 A1LXQ 6  
A1LXQ C15 C7  C 0 1 N N N N N N 22.718 14.781 24.173 4.706  3.928  0.000  C15 A1LXQ 7  
A1LXQ C16 C8  C 0 1 N N N N N N 21.745 13.665 30.692 2.996  -2.427 0.002  C16 A1LXQ 8  
A1LXQ C17 C9  C 0 1 N N N N N N 23.802 12.659 30.925 5.061  -3.625 0.004  C17 A1LXQ 9  
A1LXQ C2  C10 C 0 1 Y N N N N N 21.069 13.571 29.476 2.198  -1.184 -0.000 C2  A1LXQ 10 
A1LXQ C3  C11 C 0 1 Y N N N N N 19.689 13.389 29.386 0.804  -1.249 0.001  C3  A1LXQ 11 
A1LXQ C4  C12 C 0 1 Y N N N N N 19.078 13.309 28.134 0.051  -0.076 -0.001 C4  A1LXQ 12 
A1LXQ C5  C13 C 0 1 Y N N N N N 19.855 13.398 26.978 0.691  1.163  -0.003 C5  A1LXQ 13 
A1LXQ C6  C14 C 0 1 Y N N N N N 21.232 13.575 27.076 2.084  1.229  0.001  C6  A1LXQ 14 
A1LXQ C7  C15 C 0 1 Y N N N N N 17.760 13.123 28.009 -1.425 -0.145 0.000  C7  A1LXQ 15 
A1LXQ C8  C16 C 0 1 Y N N N N N 16.905 12.699 28.941 -2.258 0.926  -0.001 C8  A1LXQ 16 
A1LXQ C9  C17 C 0 1 Y N N N N N 15.687 12.636 28.377 -3.613 0.382  -0.001 C9  A1LXQ 17 
A1LXQ N1  N1  N 0 1 N N N N N N 13.366 12.310 28.147 -5.985 0.126  0.004  N1  A1LXQ 18 
A1LXQ O1  O1  O 0 1 Y N N N N N 17.123 13.299 26.894 -2.150 -1.282 -0.007 O1  A1LXQ 19 
A1LXQ O2  O2  O 0 1 N N N N N N 14.416 11.817 30.067 -5.057 2.152  0.012  O2  A1LXQ 20 
A1LXQ O3  O3  O 0 1 N N N N N N 23.204 13.176 26.020 2.106  3.564  -0.007 O3  A1LXQ 21 
A1LXQ O4  O4  O 0 1 N N N N N N 21.579 14.304 24.887 4.108  2.605  0.003  O4  A1LXQ 22 
A1LXQ O5  O5  O 0 1 N N N N N N 21.163 13.557 31.770 2.438  -3.507 0.004  O5  A1LXQ 23 
A1LXQ O6  O6  O 0 1 N N N N N N 23.089 13.852 30.571 4.341  -2.364 0.001  O6  A1LXQ 24 
A1LXQ H1  H1  H 0 1 N N N N N N 22.892 13.798 28.392 3.916  0.106  -0.003 H1  A1LXQ 25 
A1LXQ H2  H2  H 0 1 N N N N N N 12.484 13.123 26.271 -6.723 -1.853 -0.003 H2  A1LXQ 26 
A1LXQ H3  H3  H 0 1 N N N N N N 14.938 13.240 25.029 -4.538 -2.888 -0.014 H3  A1LXQ 27 
A1LXQ H5  H5  H 0 1 N N N N N N 22.388 15.317 23.271 4.390  4.468  -0.893 H5  A1LXQ 28 
A1LXQ H6  H6  H 0 1 N N N N N N 23.294 15.464 24.815 4.384  4.474  0.887  H6  A1LXQ 29 
A1LXQ H7  H7  H 0 1 N N N N N N 23.351 13.930 23.882 5.792  3.836  0.004  H7  A1LXQ 30 
A1LXQ H8  H8  H 0 1 N N N N N N 24.883 12.833 30.820 4.794  -4.197 -0.885 H8  A1LXQ 31 
A1LXQ H9  H9  H 0 1 N N N N N N 23.573 12.391 31.967 6.133  -3.432 0.003  H9  A1LXQ 32 
A1LXQ H10 H10 H 0 1 N N N N N N 23.496 11.838 30.260 4.794  -4.194 0.895  H10 A1LXQ 33 
A1LXQ H11 H11 H 0 1 N N N N N N 19.094 13.310 30.284 0.309  -2.209 0.002  H11 A1LXQ 34 
A1LXQ H12 H12 H 0 1 N N N N N N 19.387 13.329 26.007 0.108  2.072  -0.000 H12 A1LXQ 35 
A1LXQ H13 H13 H 0 1 N N N N N N 17.148 12.451 29.964 -1.977 1.969  -0.002 H13 A1LXQ 36 
A1LXQ H4  H4  H 0 1 N N N N N N 12.505 11.965 28.520 -6.875 0.510  0.008  H4  A1LXQ 37 
# 
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 
A1LXQ C15 O4  SING N N 1  
A1LXQ O4  C14 SING N N 2  
A1LXQ C14 O3  DOUB N N 3  
A1LXQ C14 C6  SING N N 4  
A1LXQ C13 C12 DOUB N N 5  
A1LXQ C13 C10 SING N N 6  
A1LXQ C12 N1  SING N N 7  
A1LXQ O1  C10 SING Y N 8  
A1LXQ O1  C7  SING Y N 9  
A1LXQ C5  C6  DOUB Y N 10 
A1LXQ C5  C4  SING Y N 11 
A1LXQ C6  C1  SING Y N 12 
A1LXQ C10 C9  DOUB Y N 13 
A1LXQ C7  C4  SING N N 14 
A1LXQ C7  C8  DOUB Y N 15 
A1LXQ C4  C3  DOUB Y N 16 
A1LXQ N1  C11 SING N N 17 
A1LXQ C1  C2  DOUB Y N 18 
A1LXQ C9  C11 SING N N 19 
A1LXQ C9  C8  SING Y N 20 
A1LXQ C11 O2  DOUB N N 21 
A1LXQ C3  C2  SING Y N 22 
A1LXQ C2  C16 SING N N 23 
A1LXQ O6  C16 SING N N 24 
A1LXQ O6  C17 SING N N 25 
A1LXQ C16 O5  DOUB N N 26 
A1LXQ C1  H1  SING N N 27 
A1LXQ C12 H2  SING N N 28 
A1LXQ C13 H3  SING N N 29 
A1LXQ C15 H5  SING N N 30 
A1LXQ C15 H6  SING N N 31 
A1LXQ C15 H7  SING N N 32 
A1LXQ C17 H8  SING N N 33 
A1LXQ C17 H9  SING N N 34 
A1LXQ C17 H10 SING N N 35 
A1LXQ C3  H11 SING N N 36 
A1LXQ C5  H12 SING N N 37 
A1LXQ C8  H13 SING N N 38 
A1LXQ N1  H4  SING N N 39 
# 
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 
A1LXQ InChI            InChI                1.06  "InChI=1S/C17H13NO6/c1-22-16(20)10-5-9(6-11(7-10)17(21)23-2)14-8-12-13(24-14)3-4-18-15(12)19/h3-8H,1-2H3,(H,18,19)" 
A1LXQ InChIKey         InChI                1.06  RYAJKWVOTXPFPC-UHFFFAOYSA-N                                                                                         
A1LXQ SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cc(cc(c1)c2oc3C=CNC(=O)c3c2)C(=O)OC"                                                                      
A1LXQ SMILES           CACTVS               3.385 "COC(=O)c1cc(cc(c1)c2oc3C=CNC(=O)c3c2)C(=O)OC"                                                                      
A1LXQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cc(cc(c1)C(=O)OC)c2cc3c(o2)C=CNC3=O"                                                                      
A1LXQ SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cc(cc(c1)C(=O)OC)c2cc3c(o2)C=CNC3=O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1LXQ 
_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        "dimethyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)benzene-1,3-dicarboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LXQ "Create component" 2024-02-04 PDBJ 
A1LXQ "Initial release"  2025-01-29 RCSB 
# 
