data_Y1H
# 
_chem_comp.id                                    Y1H 
_chem_comp.name                                  "(6-fluoro-2H,4H-1,3-benzodioxin-8-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 F O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-14 
_chem_comp.pdbx_modified_date                    2024-02-09 
_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                        184.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y1H 
_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        7GRK 
_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.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 
Y1H C13 C1 C 0 1 N N N N N N -25.476 -2.211 -32.522 2.289  -1.335 0.026  C13 Y1H 1  
Y1H C02 C2 C 0 1 N N N N N N -22.352 -4.064 -29.047 -1.202 2.269  -0.034 C02 Y1H 2  
Y1H C03 C3 C 0 1 Y N N N N N -23.795 -3.740 -29.453 -0.832 0.809  -0.013 C03 Y1H 3  
Y1H C04 C4 C 0 1 Y N N N N N -24.884 -4.041 -28.649 -1.822 -0.154 -0.002 C04 Y1H 4  
Y1H C05 C5 C 0 1 Y N N N N N -26.163 -3.745 -29.083 -1.483 -1.496 0.018  C05 Y1H 5  
Y1H C07 C6 C 0 1 Y N N N N N -26.357 -3.163 -30.317 -0.152 -1.874 0.025  C07 Y1H 6  
Y1H C08 C7 C 0 1 Y N N N N N -25.237 -2.863 -31.145 0.842  -0.913 0.014  C08 Y1H 7  
Y1H C09 C8 C 0 1 Y N N N N N -24.005 -3.134 -30.734 0.504  0.431  -0.007 C09 Y1H 8  
Y1H C11 C9 C 0 1 N N N N N N -23.134 -1.959 -32.581 2.791  0.978  0.345  C11 Y1H 9  
Y1H F06 F1 F 0 1 N N N N N N -27.266 -4.024 -28.320 -2.452 -2.438 0.029  F06 Y1H 10 
Y1H O01 O1 O 0 1 N N N N N N -21.984 -3.427 -27.862 -2.625 2.400  -0.038 O01 Y1H 11 
Y1H O10 O2 O 0 1 N N N N N N -22.893 -2.843 -31.521 1.471  1.387  -0.025 O10 Y1H 12 
Y1H O12 O3 O 0 1 N N N N N N -24.293 -2.332 -33.327 3.109  -0.228 -0.360 O12 Y1H 13 
Y1H H1  H1 H 0 1 N N N N N N -25.718 -1.147 -32.385 2.565  -1.660 1.030  H1  Y1H 14 
Y1H H2  H2 H 0 1 N N N N N N -26.314 -2.716 -33.025 2.434  -2.158 -0.675 H2  Y1H 15 
Y1H H3  H3 H 0 1 N N N N N N -22.258 -5.151 -28.909 -0.795 2.760  0.850  H3  Y1H 16 
Y1H H4  H4 H 0 1 N N N N N N -21.676 -3.737 -29.850 -0.792 2.735  -0.930 H4  Y1H 17 
Y1H H5  H5 H 0 1 N N N N N N -24.733 -4.506 -27.686 -2.862 0.140  -0.007 H5  Y1H 18 
Y1H H6  H6 H 0 1 N N N N N N -27.357 -2.935 -30.656 0.112  -2.921 0.041  H6  Y1H 19 
Y1H H7  H7 H 0 1 N N N N N N -22.262 -1.961 -33.252 3.504  1.757  0.076  H7  Y1H 20 
Y1H H8  H8 H 0 1 N N N N N N -23.282 -0.947 -32.175 2.831  0.799  1.419  H8  Y1H 21 
Y1H H9  H9 H 0 1 N N N N N N -21.087 -3.653 -27.646 -2.936 3.316  -0.051 H9  Y1H 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 
Y1H O12 C11 SING N N 1  
Y1H O12 C13 SING N N 2  
Y1H C11 O10 SING N N 3  
Y1H C13 C08 SING N N 4  
Y1H O10 C09 SING N N 5  
Y1H C08 C09 DOUB Y N 6  
Y1H C08 C07 SING Y N 7  
Y1H C09 C03 SING Y N 8  
Y1H C07 C05 DOUB Y N 9  
Y1H C03 C02 SING N N 10 
Y1H C03 C04 DOUB Y N 11 
Y1H C05 C04 SING Y N 12 
Y1H C05 F06 SING N N 13 
Y1H C02 O01 SING N N 14 
Y1H C13 H1  SING N N 15 
Y1H C13 H2  SING N N 16 
Y1H C02 H3  SING N N 17 
Y1H C02 H4  SING N N 18 
Y1H C04 H5  SING N N 19 
Y1H C07 H6  SING N N 20 
Y1H C11 H7  SING N N 21 
Y1H C11 H8  SING N N 22 
Y1H O01 H9  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 
Y1H SMILES           ACDLabs              12.01 "Fc1cc2COCOc2c(c1)CO"                                                
Y1H InChI            InChI                1.06  "InChI=1S/C9H9FO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2,11H,3-5H2" 
Y1H InChIKey         InChI                1.06  YLADDVZIEBXWQU-UHFFFAOYSA-N                                          
Y1H SMILES_CANONICAL CACTVS               3.385 "OCc1cc(F)cc2COCOc12"                                                
Y1H SMILES           CACTVS               3.385 "OCc1cc(F)cc2COCOc12"                                                
Y1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c2c1COCO2)CO)F"                                              
Y1H SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(c2c1COCO2)CO)F"                                              
# 
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 
Y1H "SYSTEMATIC NAME" ACDLabs              12.01 "(6-fluoro-2H,4H-1,3-benzodioxin-8-yl)methanol"    
Y1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(6-fluoranyl-4~{H}-1,3-benzodioxin-8-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y1H "Create component" 2023-11-14 RCSB 
Y1H "Initial release"  2024-02-14 RCSB 
# 
