data_6M9
# 
_chem_comp.id                                    6M9 
_chem_comp.name                                  "2,1-benzoxaborol-1(3H)-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 B O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-05 
_chem_comp.pdbx_modified_date                    2016-10-14 
_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                        133.940 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6M9 
_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        5JQT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
6M9 C1 C1 C 0 1 Y N N 13.107 -1.128 12.831 -0.048 0.425  -0.002 C1 6M9 1  
6M9 C2 C2 C 0 1 Y N N 12.268 -0.158 12.225 0.862  1.477  0.002  C2 6M9 2  
6M9 C3 C3 C 0 1 Y N N 11.663 -0.451 11.007 2.217  1.210  0.004  C3 6M9 3  
6M9 C4 C4 C 0 1 Y N N 11.906 -1.677 10.370 2.665  -0.099 -0.000 C4 6M9 4  
6M9 C5 C5 C 0 1 Y N N 12.741 -2.618 10.931 1.763  -1.148 -0.005 C5 6M9 5  
6M9 C6 C6 C 0 1 Y N N 13.339 -2.341 12.159 0.407  -0.893 0.001  C6 6M9 6  
6M9 C7 C7 C 0 1 N N N 14.281 -3.228 12.961 -0.796 -1.798 -0.001 C7 6M9 7  
6M9 O1 O1 O 0 1 N N N 14.728 -2.558 14.202 -1.983 -1.006 0.008  O1 6M9 8  
6M9 O2 O2 O 0 1 N N N 14.148 -0.298 15.150 -2.503 1.477  -0.003 O2 6M9 9  
6M9 B1 B1 B 0 1 N N N 13.969 -1.196 14.166 -1.617 0.367  -0.005 B1 6M9 10 
6M9 H1 H1 H 0 1 N N N 12.101 0.796  12.703 0.511  2.498  0.005  H1 6M9 11 
6M9 H2 H2 H 0 1 N N N 11.002 0.270  10.549 2.927  2.024  0.007  H2 6M9 12 
6M9 H3 H3 H 0 1 N N N 11.430 -1.887 9.423  3.726  -0.303 -0.004 H3 6M9 13 
6M9 H4 H4 H 0 1 N N N 12.929 -3.555 10.428 2.121  -2.167 -0.008 H4 6M9 14 
6M9 H5 H5 H 0 1 N N N 13.758 -4.159 13.225 -0.781 -2.421 -0.895 H5 6M9 15 
6M9 H6 H6 H 0 1 N N N 14.763 -0.643 15.786 -3.438 1.233  -0.005 H6 6M9 16 
6M9 H7 H7 H 0 1 N N N 15.161 -3.464 12.345 -0.775 -2.433 0.884  H7 6M9 17 
# 
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 
6M9 C4 C5 DOUB Y N 1  
6M9 C4 C3 SING Y N 2  
6M9 C5 C6 SING Y N 3  
6M9 C3 C2 DOUB Y N 4  
6M9 C6 C1 DOUB Y N 5  
6M9 C6 C7 SING N N 6  
6M9 C2 C1 SING Y N 7  
6M9 C1 B1 SING N N 8  
6M9 C7 O1 SING N N 9  
6M9 B1 O1 SING N N 10 
6M9 B1 O2 SING N N 11 
6M9 C2 H1 SING N N 12 
6M9 C3 H2 SING N N 13 
6M9 C4 H3 SING N N 14 
6M9 C5 H4 SING N N 15 
6M9 C7 H5 SING N N 16 
6M9 O2 H6 SING N N 17 
6M9 C7 H7 SING N N 18 
# 
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 
6M9 SMILES           ACDLabs              12.01 "c21B(OCc1cccc2)O"                                       
6M9 InChI            InChI                1.03  "InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2" 
6M9 InChIKey         InChI                1.03  XOQABDOICLHPIS-UHFFFAOYSA-N                              
6M9 SMILES_CANONICAL CACTVS               3.385 OB1OCc2ccccc12                                           
6M9 SMILES           CACTVS               3.385 OB1OCc2ccccc12                                           
6M9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "B1(c2ccccc2CO1)O"                                       
6M9 SMILES           "OpenEye OEToolkits" 2.0.4 "B1(c2ccccc2CO1)O"                                       
# 
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 
6M9 "SYSTEMATIC NAME" ACDLabs              12.01 "2,1-benzoxaborol-1(3H)-ol"          
6M9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-oxidanyl-3~{H}-2,1-benzoxaborole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6M9 "Create component" 2016-05-05 EBI  
6M9 "Initial release"  2016-10-19 RCSB 
#