data_DYB
# 
_chem_comp.id                                    DYB 
_chem_comp.name                                  4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 B N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-02-02 
_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                        159.999 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DYB 
_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        1S84 
_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 
DYB BD   BD   B 0 1 N N N 35.860 27.197 8.006  1.876  0.381  0.047  BD   DYB 1  
DYB OE1  OE1  O 0 1 N N N 35.108 27.178 9.181  0.634  1.061  -0.060 OE1  DYB 2  
DYB OE2  OE2  O 0 1 N N N 36.966 26.336 8.071  3.160  0.995  -0.003 OE2  DYB 3  
DYB CZ2  CZ2  C 0 1 N N N 37.188 25.710 6.830  4.143  -0.054 0.113  CZ2  DYB 4  
DYB OE3  OE3  O 0 1 N N N 35.165 26.761 6.860  2.036  -1.026 0.227  OE3  DYB 5  
DYB CZ3  CZ3  C 0 1 N N N 35.862 25.789 6.101  3.353  -1.318 -0.307 CZ3  DYB 6  
DYB CZ1  CZ1  C 0 1 N N N 34.128 28.168 9.465  -0.390 0.070  0.040  CZ1  DYB 7  
DYB CH   CH   C 0 1 N N N 33.507 28.056 10.856 -1.762 0.740  -0.068 CH   DYB 8  
DYB CQ   CQ   C 0 1 N N N 32.765 29.336 11.276 -2.858 -0.322 0.040  CQ   DYB 9  
DYB CI   CI   C 0 1 N N N 32.191 29.194 12.686 -4.229 0.348  -0.068 CI   DYB 10 
DYB NK   NK   N 1 1 N N N 31.503 30.426 13.105 -5.282 -0.672 0.035  NK   DYB 11 
DYB HZ22 2HZ2 H 0 0 N N N 37.502 24.672 6.913  4.978  0.123  -0.565 HZ22 DYB 12 
DYB HZ23 3HZ2 H 0 0 N N N 37.935 26.288 6.290  4.493  -0.142 1.142  HZ23 DYB 13 
DYB HZ32 2HZ3 H 0 0 N N N 35.355 24.830 6.133  3.325  -1.419 -1.392 HZ32 DYB 14 
DYB HZ33 3HZ3 H 0 0 N N N 36.004 26.074 5.065  3.771  -2.212 0.155  HZ33 DYB 15 
DYB HZ12 2HZ1 H 0 0 N N N 34.594 29.146 9.374  -0.310 -0.440 1.000  HZ12 DYB 16 
DYB HZ13 3HZ1 H 0 0 N N N 33.355 28.103 8.708  -0.275 -0.654 -0.767 HZ13 DYB 17 
DYB HH2  2HH  H 0 1 N N N 32.831 27.201 10.886 -1.842 1.250  -1.028 HH2  DYB 18 
DYB HH3  3HH  H 0 1 N N N 34.316 27.885 11.565 -1.877 1.464  0.739  HH3  DYB 19 
DYB HQ2  2HQ  H 0 1 N N N 31.960 29.554 10.573 -2.777 -0.832 1.000  HQ2  DYB 20 
DYB HQ3  3HQ  H 0 1 N N N 33.466 30.173 11.274 -2.743 -1.046 -0.767 HQ3  DYB 21 
DYB HI2  2HI  H 0 1 N N N 33.005 28.989 13.382 -4.310 0.858  -1.028 HI2  DYB 22 
DYB HI3  3HI  H 0 1 N N N 31.482 28.365 12.706 -4.344 1.072  0.738  HI3  DYB 23 
DYB HK1  1HK  H 0 1 N N N 32.138 31.207 13.072 -6.186 -0.230 -0.037 HK1  DYB 24 
DYB HK2  2HK  H 0 1 N N N 31.175 30.324 14.050 -5.207 -1.144 0.923  HK2  DYB 25 
DYB HK3  3HK  H 0 1 N N N 30.710 30.602 12.503 -5.175 -1.342 -0.712 HK3  DYB 26 
# 
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 
DYB BD  OE1  SING N N 1  
DYB BD  OE2  SING N N 2  
DYB BD  OE3  SING N N 3  
DYB OE1 CZ1  SING N N 4  
DYB OE2 CZ2  SING N N 5  
DYB CZ2 CZ3  SING N N 6  
DYB CZ2 HZ22 SING N N 7  
DYB CZ2 HZ23 SING N N 8  
DYB OE3 CZ3  SING N N 9  
DYB CZ3 HZ32 SING N N 10 
DYB CZ3 HZ33 SING N N 11 
DYB CZ1 CH   SING N N 12 
DYB CZ1 HZ12 SING N N 13 
DYB CZ1 HZ13 SING N N 14 
DYB CH  CQ   SING N N 15 
DYB CH  HH2  SING N N 16 
DYB CH  HH3  SING N N 17 
DYB CQ  CI   SING N N 18 
DYB CQ  HQ2  SING N N 19 
DYB CQ  HQ3  SING N N 20 
DYB CI  NK   SING N N 21 
DYB CI  HI2  SING N N 22 
DYB CI  HI3  SING N N 23 
DYB NK  HK1  SING N N 24 
DYB NK  HK2  SING N N 25 
DYB NK  HK3  SING N N 26 
# 
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 
DYB SMILES           ACDLabs              10.04 O(B1OCCO1)CCCC[NH3+]                                                         
DYB InChI            InChI                1.02b InChI=1/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2/p+1/fC6H15BNO3/h8H/q+1 
DYB InChIKey         InChI                1.02b KTZDASPSWBAPAR-CGHMXIDTCI                                                    
DYB SMILES_CANONICAL CACTVS               3.341 [NH3+]CCCCOB1OCCO1                                                           
DYB SMILES           CACTVS               3.341 [NH3+]CCCCOB1OCCO1                                                           
DYB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B1(OCCO1)OCCCC[NH3+]                                                         
DYB SMILES           "OpenEye OEToolkits" 1.5.0 B1(OCCO1)OCCCC[NH3+]                                                         
# 
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 
DYB "SYSTEMATIC NAME" ACDLabs              10.04 4-(1,3,2-dioxaborolan-2-yloxy)butan-1-aminium 
DYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(1,3,2-dioxaborolan-2-yloxy)butylazanium    
# 
