data_SBP
# 
_chem_comp.id                                    SBP 
_chem_comp.name                                  [3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 B N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-01-26 
_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                        188.013 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SBP 
_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        1S6F 
_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 
SBP BD   BD   B 0 1 N N N 35.766 27.189 7.939  2.769  -0.385 -0.059 BD   SBP 1  
SBP OE1  OE1  O 0 1 N N N 35.021 27.086 9.164  1.552  -1.113 0.021  OE1  SBP 2  
SBP OE2  OE2  O 0 1 N N N 36.934 26.306 8.018  4.075  -0.952 -0.032 OE2  SBP 3  
SBP OE3  OE3  O 0 1 N N N 35.047 26.775 6.763  2.879  1.034  -0.185 OE3  SBP 4  
SBP CZ2  CZ2  C 0 1 N N N 37.058 25.570 6.787  5.019  0.135  -0.108 CZ2  SBP 5  
SBP CZ3  CZ3  C 0 1 N N N 35.731 25.748 6.022  4.184  1.353  0.360  CZ3  SBP 6  
SBP CZ1  CZ1  C 0 1 N N N 34.223 28.206 9.548  0.493  -0.156 -0.042 CZ1  SBP 7  
SBP CH   CH   C 0 1 N N N 33.518 27.906 10.852 -0.853 -0.878 0.039  CH   SBP 8  
SBP CQ   CQ   C 0 1 N N N 32.783 29.142 11.375 -1.987 0.146  -0.029 CQ   SBP 9  
SBP NI   NI   N 0 1 N N N 32.146 28.791 12.638 -3.276 -0.546 0.049  NI   SBP 10 
SBP CK   CK   C 0 1 N N N 31.328 29.586 13.333 -4.440 0.171  0.008  CK   SBP 11 
SBP NL1  NL1  N 1 1 N N N 31.051 30.812 12.897 -5.612 -0.459 0.079  NL1  SBP 12 
SBP NL2  NL2  N 0 1 N N N 30.817 29.163 14.493 -4.403 1.497  -0.104 NL2  SBP 13 
SBP HZ22 2HZ2 H 0 0 N N N 37.262 24.519 6.975  5.860  -0.037 0.564  HZ22 SBP 14 
SBP HZ23 3HZ2 H 0 0 N N N 37.869 26.014 6.208  5.365  0.275  -1.132 HZ23 SBP 15 
SBP HZ32 2HZ3 H 0 0 N N N 35.185 24.805 6.051  4.153  1.411  1.448  HZ32 SBP 16 
SBP HZ33 3HZ3 H 0 0 N N N 35.912 26.048 4.994  4.568  2.278  -0.068 HZ33 SBP 17 
SBP HZ12 2HZ1 H 0 0 N N N 34.846 29.088 9.696  0.555  0.393  -0.982 HZ12 SBP 18 
SBP HZ13 3HZ1 H 0 0 N N N 33.485 28.402 8.768  0.583  0.541  0.791  HZ13 SBP 19 
SBP HH2  2HH  H 0 1 N N N 34.261 27.597 11.586 -0.915 -1.427 0.979  HH2  SBP 20 
SBP HH3  3HH  H 0 1 N N N 32.832 27.075 10.697 -0.942 -1.575 -0.794 HH3  SBP 21 
SBP HQ2  2HQ  H 0 1 N N N 32.025 29.444 10.651 -1.925 0.695  -0.969 HQ2  SBP 22 
SBP HQ3  3HQ  H 0 1 N N N 33.477 29.966 11.547 -1.898 0.843  0.805  HQ3  SBP 23 
SBP HI   HI   H 0 1 N N N 32.338 27.867 12.990 -3.303 -1.512 0.131  HI   SBP 24 
SBP HL11 1HL1 H 0 0 N N N 31.389 31.097 11.992 -6.438 0.049  0.049  HL11 SBP 25 
SBP HL12 2HL1 H 0 0 N N N 30.506 31.447 13.461 -5.640 -1.425 0.160  HL12 SBP 26 
SBP HL21 1HL2 H 0 0 N N N 31.005 28.233 14.839 -3.549 1.956  -0.155 HL21 SBP 27 
SBP HL22 2HL2 H 0 0 N N N 30.320 29.827 15.064 -5.228 2.005  -0.137 HL22 SBP 28 
# 
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 
SBP BD  OE1  SING N N 1  
SBP BD  OE2  SING N N 2  
SBP BD  OE3  SING N N 3  
SBP OE1 CZ1  SING N N 4  
SBP OE2 CZ2  SING N N 5  
SBP OE3 CZ3  SING N N 6  
SBP CZ2 CZ3  SING N N 7  
SBP CZ2 HZ22 SING N N 8  
SBP CZ2 HZ23 SING N N 9  
SBP CZ3 HZ32 SING N N 10 
SBP CZ3 HZ33 SING N N 11 
SBP CZ1 CH   SING N N 12 
SBP CZ1 HZ12 SING N N 13 
SBP CZ1 HZ13 SING N N 14 
SBP CH  CQ   SING N N 15 
SBP CH  HH2  SING N N 16 
SBP CH  HH3  SING N N 17 
SBP CQ  NI   SING N N 18 
SBP CQ  HQ2  SING N N 19 
SBP CQ  HQ3  SING N N 20 
SBP NI  CK   SING N N 21 
SBP NI  HI   SING N N 22 
SBP CK  NL1  DOUB N N 23 
SBP CK  NL2  SING N N 24 
SBP NL1 HL11 SING N N 25 
SBP NL1 HL12 SING N N 26 
SBP NL2 HL21 SING N N 27 
SBP NL2 HL22 SING N N 28 
# 
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 
SBP SMILES           ACDLabs              10.04 O(B1OCCO1)CCCNC(=[NH2+])\N                                                                            
SBP InChI            InChI                1.02b InChI=1/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1/fC6H15BN3O3/h10H,8-9H2/q+1 
SBP InChIKey         InChI                1.02b QHANCKHXGBJANE-IFELWWQRCT                                                                             
SBP SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])NCCCOB1OCCO1                                                                               
SBP SMILES           CACTVS               3.341 NC(=[NH2+])NCCCOB1OCCO1                                                                               
SBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B1(OCCO1)OCCCNC(=[NH2+])N                                                                             
SBP SMILES           "OpenEye OEToolkits" 1.5.0 B1(OCCO1)OCCCNC(=[NH2+])N                                                                             
# 
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 
SBP "SYSTEMATIC NAME" ACDLabs              10.04 amino{[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino}methaniminium       
SBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [amino-[3-(1,3,2-dioxaborolan-2-yloxy)propylamino]methylidene]azanium 
# 
