data_T83
# 
_chem_comp.id                                    T83 
_chem_comp.name                                  7-hydroxy-6-methoxy-2H-1-benzopyran-2-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-20 
_chem_comp.pdbx_modified_date                    2023-01-06 
_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                        192.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T83 
_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        8DQP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
T83 CAA C1  C 0 1 N N N -8.141  17.982 -18.070 -3.543 1.862  0.001  CAA T83 1  
T83 CAD C2  C 0 1 N N N -3.964  21.665 -15.065 2.743  1.337  0.011  CAD T83 2  
T83 CAE C3  C 0 1 N N N -4.387  20.617 -15.949 1.449  1.752  0.011  CAE T83 3  
T83 CAF C4  C 0 1 Y N N -8.076  21.726 -16.348 -0.227 -1.599 -0.017 CAF T83 4  
T83 CAG C5  C 0 1 Y N N -6.188  19.828 -17.466 -0.956 1.098  0.001  CAG T83 5  
T83 CAJ C6  C 0 1 Y N N -8.517  20.865 -17.312 -1.561 -1.232 -0.017 CAJ T83 6  
T83 CAK C7  C 0 1 Y N N -7.553  19.991 -17.860 -1.925 0.118  -0.008 CAK T83 7  
T83 CAL C8  C 0 1 N N N -4.925  22.654 -14.744 3.037  -0.042 0.002  CAL T83 8  
T83 CAM C9  C 0 1 Y N N -5.750  20.659 -16.416 0.396  0.734  0.002  CAM T83 9  
T83 CAN C10 C 0 1 Y N N -6.695  21.621 -15.934 0.761  -0.624 -0.007 CAN T83 10 
T83 OAB O1  O 0 1 N N N -4.557  23.673 -14.234 4.201  -0.400 -0.002 OAB T83 11 
T83 OAC O2  O 0 1 N N N -9.861  20.867 -17.761 -2.523 -2.190 -0.026 OAC T83 12 
T83 OAH O3  O 0 1 N N N -8.080  19.197 -18.811 -3.240 0.465  -0.009 OAH T83 13 
T83 OAI O4  O 0 1 N N N -6.253  22.560 -14.995 2.067  -0.969 -0.002 OAI T83 14 
T83 H1  H1  H 0 1 N N N -8.561  17.186 -18.703 -4.624 2.000  -0.001 H1  T83 15 
T83 H2  H2  H 0 1 N N N -7.128  17.698 -17.748 -3.119 2.319  0.895  H2  T83 16 
T83 H3  H3  H 0 1 N N N -8.781  18.123 -17.187 -3.115 2.332  -0.885 H3  T83 17 
T83 H4  H4  H 0 1 N N N -2.962  21.698 -14.664 3.544  2.062  0.013  H4  T83 18 
T83 H5  H5  H 0 1 N N N -3.712  19.830 -16.252 1.204  2.803  0.018  H5  T83 19 
T83 H6  H6  H 0 1 N N N -8.736  22.460 -15.910 0.046  -2.644 -0.024 H6  T83 20 
T83 H7  H7  H 0 1 N N N -5.534  19.113 -17.943 -1.238 2.140  0.008  H7  T83 21 
T83 H8  H8  H 0 1 N N N -10.356 21.518 -17.278 -2.804 -2.474 0.855  H8  T83 22 
# 
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 
T83 OAH CAA SING N N 1  
T83 OAH CAK SING N N 2  
T83 CAK CAG DOUB Y N 3  
T83 CAK CAJ SING Y N 4  
T83 OAC CAJ SING N N 5  
T83 CAG CAM SING Y N 6  
T83 CAJ CAF DOUB Y N 7  
T83 CAM CAE SING N N 8  
T83 CAM CAN DOUB Y N 9  
T83 CAF CAN SING Y N 10 
T83 CAE CAD DOUB N N 11 
T83 CAN OAI SING N N 12 
T83 CAD CAL SING N N 13 
T83 OAI CAL SING N N 14 
T83 CAL OAB DOUB N N 15 
T83 CAA H1  SING N N 16 
T83 CAA H2  SING N N 17 
T83 CAA H3  SING N N 18 
T83 CAD H4  SING N N 19 
T83 CAE H5  SING N N 20 
T83 CAF H6  SING N N 21 
T83 CAG H7  SING N N 22 
T83 OAC H8  SING N N 23 
# 
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 
T83 SMILES           ACDLabs              12.01 "COc1cc2C=CC(=O)Oc2cc1O"                                              
T83 InChI            InChI                1.06  "InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" 
T83 InChIKey         InChI                1.06  RODXRVNMMDRFIK-UHFFFAOYSA-N                                           
T83 SMILES_CANONICAL CACTVS               3.385 "COc1cc2C=CC(=O)Oc2cc1O"                                              
T83 SMILES           CACTVS               3.385 "COc1cc2C=CC(=O)Oc2cc1O"                                              
T83 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1O)OC(=O)C=C2"                                            
T83 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1O)OC(=O)C=C2"                                            
# 
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 
T83 "SYSTEMATIC NAME" ACDLabs              12.01 7-hydroxy-6-methoxy-2H-1-benzopyran-2-one 
T83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 6-methoxy-7-oxidanyl-chromen-2-one        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T83 "Create component" 2022-07-20 RCSB 
T83 "Initial release"  2023-01-11 RCSB 
# 
