data_NDT
# 
_chem_comp.id                                    NDT 
_chem_comp.name                                  2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 B N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        300.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NDT 
_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        1DFG 
_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 
NDT C1   C1   C 0 1 Y N N 2.798  22.319 132.659 -0.505 -0.842 -3.183 C1   NDT 1  
NDT C4   C4   C 0 1 Y N N 2.592  23.326 133.609 0.637  -0.095 -2.818 C4   NDT 2  
NDT C5   C5   C 0 1 Y N N 2.601  24.639 133.166 1.562  0.296  -3.771 C5   NDT 3  
NDT C6   C6   C 0 1 Y N N 2.814  24.964 131.829 1.353  -0.049 -5.092 C6   NDT 4  
NDT C7   C7   C 0 1 Y N N 3.020  23.949 130.893 0.229  -0.778 -5.457 C7   NDT 5  
NDT C8   C8   C 0 1 Y N N 3.012  22.629 131.319 -0.690 -1.175 -4.529 C8   NDT 6  
NDT C2   C2   C 0 1 N N N 2.764  20.970 133.059 -1.458 -1.247 -2.154 C2   NDT 7  
NDT N1   N1   N 0 1 N N N 2.522  20.621 134.323 -1.455 -0.782 -0.946 N1   NDT 8  
NDT N2   N2   N 0 1 N N R 2.353  21.547 135.303 -0.527 0.177  -0.505 N2   NDT 9  
NDT B1   B1   B 0 1 N N N 2.329  22.966 135.096 0.783  0.263  -1.290 B1   NDT 10 
NDT O1   O1   O 0 1 N N N 1.095  23.778 135.627 2.019  0.630  -0.694 O1   NDT 11 
NDT S1   S1   S 0 1 N N N 1.707  20.847 136.742 -0.838 1.165  0.786  S1   NDT 12 
NDT O2   O2   O 0 1 N N N 2.788  20.179 137.460 -2.253 1.203  0.911  O2   NDT 13 
NDT O3   O3   O 0 1 N N N 1.256  21.906 137.623 0.003  2.297  0.618  O3   NDT 14 
NDT C15  C15  C 0 1 Y N N 0.195  20.174 136.648 -0.252 0.343  2.230  C15  NDT 15 
NDT C16  C16  C 0 1 Y N N -0.118 18.912 137.100 1.047  0.539  2.658  C16  NDT 16 
NDT C17  C17  C 0 1 Y N N -1.305 18.302 136.743 1.506  -0.104 3.792  C17  NDT 17 
NDT C18  C18  C 0 1 Y N N -2.164 18.973 135.900 0.666  -0.944 4.498  C18  NDT 18 
NDT C19  C19  C 0 1 Y N N -1.855 20.245 135.434 -0.632 -1.145 4.067  C19  NDT 19 
NDT C20  C20  C 0 1 Y N N -0.673 20.848 135.820 -1.092 -0.497 2.936  C20  NDT 20 
NDT C21  C21  C 0 1 N N N -3.269 18.154 135.193 1.166  -1.647 5.733  C21  NDT 21 
NDT H5   H5   H 0 1 N N N 2.434  25.447 133.897 2.436  0.863  -3.486 H5   NDT 22 
NDT H6   H6   H 0 1 N N N 2.819  26.020 131.512 2.067  0.250  -5.844 H6   NDT 23 
NDT H7   H7   H 0 1 N N N 3.187  24.187 129.829 0.081  -1.038 -6.495 H7   NDT 24 
NDT H8   H8   H 0 1 N N N 3.176  21.820 130.587 -1.557 -1.742 -4.832 H8   NDT 25 
NDT H2   H2   H 0 1 N N N 2.935  20.145 132.346 -2.208 -1.979 -2.416 H2   NDT 26 
NDT HO1  HO1  H 0 1 N N N 0.934  23.557 136.537 1.838  0.798  0.240  HO1  NDT 27 
NDT H16  H16  H 0 1 N N N 0.592  18.382 137.757 1.703  1.196  2.107  H16  NDT 28 
NDT H17  H17  H 0 1 N N N -1.561 17.299 137.123 2.522  0.048  4.126  H17  NDT 29 
NDT H19  H19  H 0 1 N N N -2.547 20.775 134.758 -1.288 -1.802 4.618  H19  NDT 30 
NDT H20  H20  H 0 1 N N N -0.423 21.863 135.468 -2.108 -0.650 2.602  H20  NDT 31 
NDT H211 1H21 H 0 0 N N N -3.964 18.697 134.510 0.978  -1.023 6.607  H211 NDT 32 
NDT H212 2H21 H 0 0 N N N -2.800 17.307 134.639 0.646  -2.598 5.847  H212 NDT 33 
NDT H213 3H21 H 0 0 N N N -3.863 17.602 135.958 2.237  -1.827 5.640  H213 NDT 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 
NDT C1  C4   DOUB Y N 1  
NDT C1  C8   SING Y N 2  
NDT C1  C2   SING N N 3  
NDT C4  C5   SING Y N 4  
NDT C4  B1   SING N N 5  
NDT C5  C6   DOUB Y N 6  
NDT C5  H5   SING N N 7  
NDT C6  C7   SING Y N 8  
NDT C6  H6   SING N N 9  
NDT C7  C8   DOUB Y N 10 
NDT C7  H7   SING N N 11 
NDT C8  H8   SING N N 12 
NDT C2  N1   DOUB N N 13 
NDT C2  H2   SING N N 14 
NDT N1  N2   SING N N 15 
NDT N2  B1   SING N N 16 
NDT N2  S1   SING N N 17 
NDT B1  O1   SING N N 18 
NDT O1  HO1  SING N N 19 
NDT S1  O2   DOUB N N 20 
NDT S1  O3   DOUB N N 21 
NDT S1  C15  SING N N 22 
NDT C15 C16  DOUB Y N 23 
NDT C15 C20  SING Y N 24 
NDT C16 C17  SING Y N 25 
NDT C16 H16  SING N N 26 
NDT C17 C18  DOUB Y N 27 
NDT C17 H17  SING N N 28 
NDT C18 C19  SING Y N 29 
NDT C18 C21  SING N N 30 
NDT C19 C20  DOUB Y N 31 
NDT C19 H19  SING N N 32 
NDT C20 H20  SING N N 33 
NDT C21 H211 SING N N 34 
NDT C21 H212 SING N N 35 
NDT C21 H213 SING N N 36 
# 
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 
NDT SMILES           ACDLabs              10.04 O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C                                                             
NDT InChI            InChI                1.02b InChI=1/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3 
NDT InChIKey         InChI                1.02b UQIDNSKBUXCODH-UHFFFAOYAL                                                                          
NDT SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O                                                             
NDT SMILES           CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O                                                             
NDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B1(c2ccccc2C=N[N@@]1S(=O)(=O)c3ccc(cc3)C)O                                                         
NDT SMILES           "OpenEye OEToolkits" 1.5.0 B1(c2ccccc2C=NN1S(=O)(=O)c3ccc(cc3)C)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 
NDT "SYSTEMATIC NAME" ACDLabs              10.04 2-[(4-methylphenyl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol      
NDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine 
# 
