data_427
# 
_chem_comp.id                                    427 
_chem_comp.name                                  (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 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                        235.047 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     427 
_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        1ZMN 
_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 
427 C01  C01  C 0 1 Y N N 11.717 49.790 21.338 2.601  -0.503 0.264  C01  427 1  
427 C02  C02  C 0 1 Y N N 11.348 51.148 21.650 1.859  0.643  0.538  C02  427 2  
427 C03  C03  C 0 1 Y N N 11.404 51.640 22.988 0.485  0.606  0.470  C03  427 3  
427 C04  C04  C 0 1 Y N N 11.829 50.789 24.055 -0.165 -0.583 0.137  C04  427 4  
427 C05  C05  C 0 1 Y N N 12.200 49.439 23.746 0.580  -1.732 -0.132 C05  427 5  
427 C06  C06  C 0 1 Y N N 12.145 48.946 22.412 1.955  -1.690 -0.068 C06  427 6  
427 N07  N07  N 0 1 N N N 11.645 49.325 20.008 3.991  -0.463 0.328  N07  427 7  
427 C08  C08  C 0 1 N N N 11.684 50.162 18.846 4.673  0.626  -0.169 C08  427 8  
427 B    B    B 0 1 N N N 11.895 51.292 25.494 -1.733 -0.628 0.064  B    427 9  
427 O10  O10  O 0 1 N N N 12.750 52.428 25.618 -2.606 0.472  0.321  O10  427 10 
427 C11  C11  C 0 1 N N R 12.114 53.394 26.427 -3.816 0.163  -0.416 C11  427 11 
427 C12  C12  C 0 1 N N N 10.884 52.688 26.985 -3.897 -1.374 -0.244 C12  427 12 
427 O13  O13  O 0 1 N N N 10.609 51.698 26.001 -2.512 -1.775 -0.263 O13  427 13 
427 C14  C14  C 0 1 N N N 13.106 53.878 27.514 -5.030 0.851  0.212  C14  427 14 
427 O15  O15  O 0 1 N N N 12.451 54.359 28.672 -4.981 2.251  -0.066 O15  427 15 
427 N16  N16  N 0 1 N N N 12.205 51.348 18.789 5.963  0.716  -0.008 N16  427 16 
427 N17  N17  N 0 1 N N N 11.110 49.633 17.668 3.992  1.618  -0.834 N17  427 17 
427 H02  H02  H 0 1 N N N 11.023 51.805 20.857 2.363  1.563  0.795  H02  427 18 
427 H03  H03  H 0 1 N N N 11.123 52.662 23.196 -0.090 1.497  0.678  H03  427 19 
427 H05  H05  H 0 1 N N N 12.527 48.784 24.540 0.079  -2.654 -0.390 H05  427 20 
427 H06  H06  H 0 1 N N N 12.429 47.924 22.208 2.532  -2.579 -0.277 H06  427 21 
427 H07  H07  H 0 1 N N N 11.561 48.339 19.866 4.480  -1.202 0.723  H07  427 22 
427 H11  H11  H 0 1 N N N 11.805 54.302 25.889 -3.717 0.434  -1.467 H11  427 23 
427 H121 1H12 H 0 0 N N N 10.038 53.369 27.159 -4.441 -1.827 -1.073 H121 427 24 
427 H122 2H12 H 0 0 N N N 11.085 52.239 27.969 -4.360 -1.632 0.709  H122 427 25 
427 H141 1H14 H 0 0 N N N 13.689 54.708 27.090 -5.944 0.429  -0.206 H141 427 26 
427 H142 2H14 H 0 0 N N N 13.746 53.031 27.803 -5.018 0.694  1.291  H142 427 27 
427 H15  H15  H 0 1 N N N 13.084 54.467 29.372 -5.762 2.646  0.347  H15  427 28 
427 H16  H16  H 0 1 N N N 12.112 51.735 17.872 6.432  0.059  0.529  H16  427 29 
427 H171 1H17 H 0 0 N N N 11.074 50.111 16.790 4.472  2.385  -1.184 H171 427 30 
427 H172 2H17 H 0 0 N N N 10.745 48.716 17.830 3.032  1.549  -0.957 H172 427 31 
# 
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 
427 C01 C02  SING Y N 1  
427 C01 C06  DOUB Y N 2  
427 C01 N07  SING N N 3  
427 C02 C03  DOUB Y N 4  
427 C02 H02  SING N N 5  
427 C03 C04  SING Y N 6  
427 C03 H03  SING N N 7  
427 C04 C05  DOUB Y N 8  
427 C04 B    SING N N 9  
427 C05 C06  SING Y N 10 
427 C05 H05  SING N N 11 
427 C06 H06  SING N N 12 
427 N07 C08  SING N N 13 
427 N07 H07  SING N N 14 
427 C08 N16  DOUB N N 15 
427 C08 N17  SING N N 16 
427 B   O10  SING N N 17 
427 B   O13  SING N N 18 
427 O10 C11  SING N N 19 
427 C11 C12  SING N N 20 
427 C11 C14  SING N N 21 
427 C11 H11  SING N N 22 
427 C12 O13  SING N N 23 
427 C12 H121 SING N N 24 
427 C12 H122 SING N N 25 
427 C14 O15  SING N N 26 
427 C14 H141 SING N N 27 
427 C14 H142 SING N N 28 
427 O15 H15  SING N N 29 
427 N16 H16  SING N N 30 
427 N17 H171 SING N N 31 
427 N17 H172 SING N N 32 
# 
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 
427 SMILES           ACDLabs              10.04 OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2                                                                                                    
427 InChI            InChI                1.02b InChI=1/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1/f/h12,14H,13H2/b12-10+ 
427 InChIKey         InChI                1.02b PTRUIYBNRUNGLM-IWWJXRNWDU                                                                                                           
427 SMILES_CANONICAL CACTVS               3.341 NC(=N)Nc1ccc(cc1)B2OC[C@@H](CO)O2                                                                                                   
427 SMILES           CACTVS               3.341 NC(=N)Nc1ccc(cc1)B2OC[CH](CO)O2                                                                                                     
427 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/Nc1ccc(cc1)B2OC[C@H](O2)CO                                                                                              
427 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)Nc1ccc(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 
427 "SYSTEMATIC NAME" ACDLabs              10.04 1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine 
427 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]guanidine 
# 
