data_A1AXO
# 
_chem_comp.id                                    A1AXO 
_chem_comp.name                                  8-carbamoyl-1-benzopyran-1-ium 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        174.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXO 
_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        7H9V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AXO C1  C1  C 0 1 N N N N N N 5.220 -11.396 -23.488 -2.124 -0.616 -0.001 C1  A1AXO 1  
A1AXO C2  C2  C 0 1 Y N N N N N 4.395 -12.526 -24.020 -0.985 0.320  -0.000 C2  A1AXO 2  
A1AXO C3  C3  C 0 1 Y N N N N N 3.035 -12.535 -23.861 -1.206 1.690  0.002  C3  A1AXO 3  
A1AXO C4  C4  C 0 1 Y N N N N N 2.267 -13.598 -24.360 -0.143 2.584  0.003  C4  A1AXO 4  
A1AXO C5  C5  C 0 1 Y N N N N N 2.881 -14.627 -25.015 1.146  2.137  0.000  C5  A1AXO 5  
A1AXO C6  C6  C 0 1 Y N N N N N 4.271 -14.642 -25.199 1.410  0.761  -0.002 C6  A1AXO 6  
A1AXO C7  C7  C 0 1 Y N N N N N 5.021 -13.574 -24.692 0.344  -0.171 0.003  C7  A1AXO 7  
A1AXO C8  C8  C 0 1 Y N N N N N 7.009 -14.533 -25.481 1.668  -1.863 0.009  C8  A1AXO 8  
A1AXO C9  C9  C 0 1 Y N N N N N 6.312 -15.604 -26.020 2.841  -1.113 -0.007 C9  A1AXO 9  
A1AXO C10 C10 C 0 1 Y N N N N N 4.962 -15.667 -25.863 2.730  0.258  -0.005 C10 A1AXO 10 
A1AXO N1  N1  N 0 1 N N N N N N 6.539 -11.535 -23.487 -3.386 -0.143 -0.004 N1  A1AXO 11 
A1AXO O1  O1  O 0 1 N N N N N N 4.664 -10.375 -23.056 -1.924 -1.816 -0.003 O1  A1AXO 12 
A1AXO O2  O2  O 1 1 Y N N N N N 6.388 -13.523 -24.831 0.569  -1.366 0.006  O2  A1AXO 13 
A1AXO H3  H1  H 0 1 N N N N N N 2.550 -11.718 -23.348 -2.219 2.067  0.003  H3  A1AXO 14 
A1AXO H4  H2  H 0 1 N N N N N N 1.195 -13.602 -24.227 -0.340 3.646  0.005  H4  A1AXO 15 
A1AXO H5  H3  H 0 1 N N N N N N 2.286 -15.443 -25.398 1.962  2.844  0.000  H5  A1AXO 16 
A1AXO H8  H4  H 0 1 N N N N N N 8.084 -14.505 -25.584 1.746  -2.940 0.007  H8  A1AXO 17 
A1AXO H9  H5  H 0 1 N N N N N N 6.835 -16.380 -26.559 3.808  -1.593 -0.020 H9  A1AXO 18 
A1AXO H10 H6  H 0 1 N N N N N N 4.417 -16.514 -26.253 3.594  0.906  -0.005 H10 A1AXO 19 
A1AXO H11 H7  H 0 1 N N N N N N 7.119 -10.803 -23.130 -4.135 -0.759 -0.008 H11 A1AXO 20 
A1AXO H12 H8  H 0 1 N N N N N N 6.954 -12.372 -23.843 -3.545 0.814  -0.002 H12 A1AXO 21 
# 
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 
A1AXO N1  C1  SING N N 1  
A1AXO C1  O1  DOUB N N 2  
A1AXO C1  C2  SING N N 3  
A1AXO C2  C3  DOUB Y N 4  
A1AXO C2  C7  SING Y N 5  
A1AXO C3  C4  SING Y N 6  
A1AXO C4  C5  DOUB Y N 7  
A1AXO C5  C6  SING Y N 8  
A1AXO C6  C7  DOUB Y N 9  
A1AXO C6  C10 SING Y N 10 
A1AXO C7  O2  SING Y N 11 
A1AXO O2  C8  DOUB Y N 12 
A1AXO C8  C9  SING Y N 13 
A1AXO C9  C10 DOUB Y N 14 
A1AXO C3  H3  SING N N 15 
A1AXO C4  H4  SING N N 16 
A1AXO C5  H5  SING N N 17 
A1AXO C8  H8  SING N N 18 
A1AXO C9  H9  SING N N 19 
A1AXO C10 H10 SING N N 20 
A1AXO N1  H11 SING N N 21 
A1AXO N1  H12 SING N N 22 
# 
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 
A1AXO SMILES           ACDLabs              12.01 "NC(=O)c1cccc2ccc[o+]c12"                                                   
A1AXO InChI            InChI                1.06  "InChI=1S/C10H7NO2/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1-6H,(H-,11,12)/p+1" 
A1AXO InChIKey         InChI                1.06  WLJDGPRXZCEFJM-UHFFFAOYSA-O                                                 
A1AXO SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1cccc2ccc[o+]c12"                                                   
A1AXO SMILES           CACTVS               3.385 "NC(=O)c1cccc2ccc[o+]c12"                                                   
A1AXO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2ccc[o+]c2c(c1)C(=O)N"                                                 
A1AXO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2ccc[o+]c2c(c1)C(=O)N"                                                 
# 
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 
A1AXO "SYSTEMATIC NAME" ACDLabs              12.01 8-carbamoyl-1-benzopyran-1-ium 
A1AXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 chromenylium-8-carboxamide     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AXO "Create component" 2024-07-11 RCSB 
A1AXO "Initial release"  2025-03-26 RCSB 
# 
