data_HBO
# 
_chem_comp.id                                    HBO 
_chem_comp.name                                  2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        211.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HBO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1E4N 
_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 
HBO O1A  O1A  O 0 1 N N N 28.826 4.612 29.462 -1.723 1.335  -1.652 O1A  HBO 1  
HBO C3B  C3B  C 0 1 N N N 31.080 5.281 29.890 0.047  -0.043 -2.488 C3B  HBO 2  
HBO N3B  N3B  N 0 1 N N N 32.491 5.445 29.508 1.028  -0.092 -1.552 N3B  HBO 3  
HBO C4B  C4B  C 0 1 Y N N 32.900 4.509 28.451 0.613  -0.103 -0.207 C4B  HBO 4  
HBO C1B  C1B  C 0 1 Y N N 31.961 3.717 27.749 -0.694 -0.478 0.093  C1B  HBO 5  
HBO O1B  O1B  O 0 1 N N N 30.533 3.775 28.069 -1.555 -0.849 -0.884 O1B  HBO 6  
HBO C2B  C2B  C 0 1 N N R 30.101 4.915 28.869 -1.382 -0.003 -2.013 C2B  HBO 7  
HBO C5B  C5B  C 0 1 Y N N 34.249 4.394 28.126 1.489  0.260  0.800  C5B  HBO 8  
HBO C6B  C6B  C 0 1 Y N N 34.644 3.512 27.124 1.065  0.258  2.116  C6B  HBO 9  
HBO C8B  C8B  C 0 1 Y N N 32.333 2.847 26.748 -1.113 -0.479 1.416  C8B  HBO 10 
HBO O3B  O3B  O 0 1 N N N 30.670 5.686 30.991 0.313  -0.032 -3.672 O3B  HBO 11 
HBO OHB  OHB  O 0 1 N N N 33.397 5.348 30.693 2.398  -0.131 -1.909 OHB  HBO 12 
HBO C7B  C7B  C 0 1 Y N N 33.691 2.743 26.428 -0.236 -0.107 2.423  C7B  HBO 13 
HBO O7B  O7B  O 0 1 N N N 34.131 1.823 25.351 -0.653 -0.105 3.717  O7B  HBO 14 
HBO C9B  C9B  C 0 1 N N N 35.486 1.280 25.627 0.460  0.312  4.509  C9B  HBO 15 
HBO H1A  H1A  H 0 1 N N N 28.189 4.374 28.798 -2.643 1.319  -1.354 H1A  HBO 16 
HBO H2B  H2B  H 0 1 N N N 30.005 5.800 28.197 -2.038 -0.338 -2.817 H2B  HBO 17 
HBO H5B  H5B  H 0 1 N N N 35.001 4.998 28.659 2.502  0.547  0.558  H5B  HBO 18 
HBO H6B  H6B  H 0 1 N N N 35.716 3.422 26.880 1.747  0.541  2.904  H6B  HBO 19 
HBO H8B  H8B  H 0 1 N N N 31.568 2.252 26.219 -2.125 -0.767 1.661  H8B  HBO 20 
HBO HHB  HHB  H 0 1 N N N 34.308 5.453 30.446 2.436  -0.115 -2.875 HHB  HBO 21 
HBO H9B3 3H9B H 0 0 N N N 35.816 0.588 24.817 0.172  0.329  5.560  H9B3 HBO 22 
HBO H9B2 2H9B H 0 0 N N N 36.227 2.095 25.797 1.286  -0.384 4.369  H9B2 HBO 23 
HBO H9B1 1H9B H 0 0 N N N 35.535 0.791 26.628 0.771  1.310  4.201  H9B1 HBO 24 
# 
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 
HBO O1A C2B  SING N N 1  
HBO O1A H1A  SING N N 2  
HBO C3B N3B  SING N N 3  
HBO C3B C2B  SING N N 4  
HBO C3B O3B  DOUB N N 5  
HBO N3B C4B  SING N N 6  
HBO N3B OHB  SING N N 7  
HBO C4B C1B  DOUB Y N 8  
HBO C4B C5B  SING Y N 9  
HBO C1B O1B  SING N N 10 
HBO C1B C8B  SING Y N 11 
HBO O1B C2B  SING N N 12 
HBO C2B H2B  SING N N 13 
HBO C5B C6B  DOUB Y N 14 
HBO C5B H5B  SING N N 15 
HBO C6B C7B  SING Y N 16 
HBO C6B H6B  SING N N 17 
HBO C8B C7B  DOUB Y N 18 
HBO C8B H8B  SING N N 19 
HBO OHB HHB  SING N N 20 
HBO C7B O7B  SING N N 21 
HBO O7B C9B  SING N N 22 
HBO C9B H9B3 SING N N 23 
HBO C9B H9B2 SING N N 24 
HBO C9B H9B1 SING N N 25 
# 
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 
HBO SMILES           ACDLabs              10.04 O=C1N(O)c2c(OC1O)cc(OC)cc2                                                           
HBO InChI            InChI                1.02b InChI=1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1 
HBO InChIKey         InChI                1.02b GDNZNIJPBQATCZ-SECBINFHBB                                                            
HBO SMILES_CANONICAL CACTVS               3.341 COc1ccc2N(O)C(=O)[C@H](O)Oc2c1                                                       
HBO SMILES           CACTVS               3.341 COc1ccc2N(O)C(=O)[CH](O)Oc2c1                                                        
HBO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1)O[C@H](C(=O)N2O)O                                                       
HBO SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1)OC(C(=O)N2O)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 
HBO "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 
HBO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one        
# 
