data_HDB
# 
_chem_comp.id                                    HDB 
_chem_comp.name                                  (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 B N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-02 
_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                        249.074 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HDB 
_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        1ZMJ 
_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 
HDB C01  C01  C 0 1 Y N N 9.701  71.977 81.750 -2.015 -0.260 -0.610 C01  HDB 1  
HDB C02  C02  C 0 1 Y N N 8.619  72.909 82.349 -1.208 0.833  -0.871 C02  HDB 2  
HDB C03  C03  C 0 1 Y N N 8.399  72.886 83.753 0.158  0.743  -0.694 C03  HDB 3  
HDB C04  C04  C 0 1 Y N N 9.158  72.019 84.603 0.724  -0.454 -0.261 C04  HDB 4  
HDB C05  C05  C 0 1 Y N N 10.151 71.165 84.025 -0.093 -1.554 -0.004 C05  HDB 5  
HDB C06  C06  C 0 1 Y N N 10.411 71.148 82.641 -1.458 -1.451 -0.180 C06  HDB 6  
HDB C07  C07  C 0 1 N N N 10.002 71.954 80.269 -3.506 -0.154 -0.801 C07  HDB 7  
HDB B    B    B 0 1 N N N 8.956  71.985 86.102 2.278  -0.564 -0.061 B    HDB 8  
HDB N09  N09  N 0 1 N N N 11.447 72.121 80.117 -4.128 0.289  0.450  N09  HDB 9  
HDB C10  C10  C 0 1 N N N 12.131 71.852 78.900 -5.491 0.458  0.517  C10  HDB 10 
HDB N11  N11  N 0 1 N N N 13.407 72.003 78.814 -6.270 0.212  -0.588 N11  HDB 11 
HDB N12  N12  N 0 1 N N N 11.430 71.411 77.770 -6.044 0.852  1.630  N12  HDB 12 
HDB O13  O13  O 0 1 N N N 7.905  72.812 86.613 3.219  0.484  -0.295 O13  HDB 13 
HDB O14  O14  O 0 1 N N N 8.720  70.648 86.570 2.974  -1.727 0.375  O14  HDB 14 
HDB C15  C15  C 0 1 N N R 7.059  71.975 87.366 4.352  0.157  0.549  C15  HDB 15 
HDB C16  C16  C 0 1 N N N 7.936  70.789 87.737 4.374  -1.389 0.449  C16  HDB 16 
HDB C17  C17  C 0 1 N N N 6.499  72.698 88.615 5.642  0.761  -0.010 C17  HDB 17 
HDB O18  O18  O 0 1 N N N 6.358  74.082 88.395 5.638  2.174  0.204  O18  HDB 18 
HDB H02  H02  H 0 1 N N N 8.043  73.564 81.712 -1.648 1.760  -1.207 H02  HDB 19 
HDB H03  H03  H 0 1 N N N 7.649  73.532 84.185 0.787  1.598  -0.894 H03  HDB 20 
HDB H05  H05  H 0 1 N N N 10.719 70.513 84.671 0.340  -2.484 0.332  H05  HDB 21 
HDB H06  H06  H 0 1 N N N 11.171 70.485 82.254 -2.092 -2.302 0.018  H06  HDB 22 
HDB H071 1H07 H 0 0 N N N 9.461  72.759 79.750 -3.907 -1.128 -1.081 H071 HDB 23 
HDB H072 2H07 H 0 0 N N N 9.682  70.997 79.831 -3.722 0.567  -1.589 H072 HDB 24 
HDB H09  H09  H 0 1 N N N 11.977 72.438 80.903 -3.579 0.463  1.230  H09  HDB 25 
HDB H111 1H11 H 0 0 N N N 13.999 72.308 79.560 -5.858 -0.082 -1.416 H111 HDB 26 
HDB H112 2H11 H 0 0 N N N 13.720 71.771 77.893 -7.232 0.327  -0.539 H112 HDB 27 
HDB H12  H12  H 0 1 N N N 10.455 71.336 77.977 -7.006 0.971  1.677  H12  HDB 28 
HDB H15  H15  H 0 1 N N N 6.167  71.667 86.801 4.185  0.480  1.576  H15  HDB 29 
HDB H161 1H16 H 0 0 N N N 8.523  70.937 88.655 4.830  -1.827 1.338  H161 HDB 30 
HDB H162 2H16 H 0 0 N N N 7.346  69.886 87.955 4.897  -1.710 -0.452 H162 HDB 31 
HDB H171 1H17 H 0 0 N N N 7.207  72.551 89.444 6.500  0.319  0.498  H171 HDB 32 
HDB H172 2H17 H 0 0 N N N 5.512  72.276 88.855 5.707  0.555  -1.078 H172 HDB 33 
HDB H18  H18  H 0 1 N N N 6.326  74.534 89.230 6.466  2.514  -0.162 H18  HDB 34 
# 
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 
HDB C01 C02  SING Y N 1  
HDB C01 C06  DOUB Y N 2  
HDB C01 C07  SING N N 3  
HDB C02 C03  DOUB Y N 4  
HDB C02 H02  SING N N 5  
HDB C03 C04  SING Y N 6  
HDB C03 H03  SING N N 7  
HDB C04 C05  DOUB Y N 8  
HDB C04 B    SING N N 9  
HDB C05 C06  SING Y N 10 
HDB C05 H05  SING N N 11 
HDB C06 H06  SING N N 12 
HDB C07 N09  SING N N 13 
HDB C07 H071 SING N N 14 
HDB C07 H072 SING N N 15 
HDB B   O13  SING N N 16 
HDB B   O14  SING N N 17 
HDB N09 C10  SING N N 18 
HDB N09 H09  SING N N 19 
HDB C10 N11  SING N N 20 
HDB C10 N12  DOUB N N 21 
HDB N11 H111 SING N N 22 
HDB N11 H112 SING N N 23 
HDB N12 H12  SING N N 24 
HDB O13 C15  SING N N 25 
HDB O14 C16  SING N N 26 
HDB C15 C16  SING N N 27 
HDB C15 C17  SING N N 28 
HDB C15 H15  SING N N 29 
HDB C16 H161 SING N N 30 
HDB C16 H162 SING N N 31 
HDB C17 O18  SING N N 32 
HDB C17 H171 SING N N 33 
HDB C17 H172 SING N N 34 
HDB O18 H18  SING N N 35 
# 
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 
HDB SMILES           ACDLabs              10.04 OCC1OB(OC1)c2ccc(cc2)CNC(=[N@H])N                                                                                                        
HDB InChI            InChI                1.02b InChI=1/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1/f/h13,15H,14H2/b13-11- 
HDB InChIKey         InChI                1.02b IIZOWFNBOXPJES-VVNLRSLEDN                                                                                                                
HDB SMILES_CANONICAL CACTVS               3.341 NC(=N)NCc1ccc(cc1)B2OC[C@@H](CO)O2                                                                                                       
HDB SMILES           CACTVS               3.341 NC(=N)NCc1ccc(cc1)B2OC[CH](CO)O2                                                                                                         
HDB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCc1ccc(cc1)B2OC[C@H](O2)CO                                                                                                  
HDB SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCc1ccc(cc1)B2OCC(O2)CO                                                                                                         
# 
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 
HDB "SYSTEMATIC NAME" ACDLabs              10.04 1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]benzyl}guanidine         
HDB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]methyl]guanidine 
# 
