data_DAQ
#

_chem_comp.id                                   DAQ
_chem_comp.name                                 "O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H12 Be F3 N3 O11 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-09-22
_chem_comp.pdbx_modified_date                   2011-06-04
_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                       466.160
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DAQ
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       1D1B
_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
DAQ  BE    BE    BE   0  0  N  N  N  32.622  58.347  23.006  ?  ?  ?  BE    DAQ   1  
DAQ  F1    F1    F    0  1  N  N  N  31.335  57.563  23.313  ?  ?  ?  F1    DAQ   2  
DAQ  F2    F2    F    0  1  N  N  N  33.135  58.966  24.276  ?  ?  ?  F2    DAQ   3  
DAQ  F3    F3    F    0  1  N  N  N  32.381  59.440  22.023  ?  ?  ?  F3    DAQ   4  
DAQ  PB    PB    P    0  1  N  N  R  34.195  56.836  21.009  ?  ?  ?  PB    DAQ   5  
DAQ  OB1   OB1   O    0  1  N  N  N  33.659  55.491  20.936  ?  ?  ?  OB1   DAQ   6  
DAQ  OB2   OB2   O    0  1  N  N  N  33.631  57.819  19.981  ?  ?  ?  OB2   DAQ   7  
DAQ  OB3   OB3   O    0  1  N  N  N  33.840  57.489  22.466  ?  ?  ?  OB3   DAQ   8  
DAQ  OA3   OA3   O    0  1  N  N  N  35.783  56.756  20.920  ?  ?  ?  OA3   DAQ   9  
DAQ  PA    PA    P    0  1  N  N  R  36.880  57.588  20.064  ?  ?  ?  PA    DAQ  10  
DAQ  OA1   OA1   O    0  1  N  N  N  36.490  57.437  18.563  ?  ?  ?  OA1   DAQ  11  
DAQ  OA2   OA2   O    0  1  N  N  N  36.863  59.036  20.311  ?  ?  ?  OA2   DAQ  12  
DAQ  OE2   OE2   O    0  1  N  N  N  38.384  57.042  20.440  ?  ?  ?  OE2   DAQ  13  
DAQ  NA3   NA3   N    0  1  N  N  N  42.222  56.435  21.014  ?  ?  ?  NA3   DAQ  14  
DAQ  CA2   CA2   C    0  1  N  N  N  40.068  56.665  22.263  ?  ?  ?  CA2   DAQ  15  
DAQ  CA1   CA1   C    0  1  N  N  N  38.850  57.401  21.771  ?  ?  ?  CA1   DAQ  16  
DAQ  C1    C1    C    0  1  Y  N  N  43.655  56.558  21.032  ?  ?  ?  C1    DAQ  17  
DAQ  C6    C6    C    0  1  Y  N  N  44.229  57.530  21.823  ?  ?  ?  C6    DAQ  18  
DAQ  C5    C5    C    0  1  Y  N  N  45.610  57.732  21.787  ?  ?  ?  C5    DAQ  19  
DAQ  C4    C4    C    0  1  Y  N  N  46.415  56.914  21.004  ?  ?  ?  C4    DAQ  20  
DAQ  C3    C3    C    0  1  Y  N  N  45.828  55.935  20.224  ?  ?  ?  C3    DAQ  21  
DAQ  C2    C2    C    0  1  Y  N  N  44.440  55.723  20.259  ?  ?  ?  C2    DAQ  22  
DAQ  N4    N4    N    1  1  N  N  N  47.879  57.162  21.011  ?  ?  ?  N4    DAQ  23  
DAQ  O4A   O4A   O    0  1  N  N  N  48.308  58.047  21.786  ?  ?  ?  O4A   DAQ  24  
DAQ  O4B   O4B   O   -1  1  N  N  N  48.625  56.366  20.388  ?  ?  ?  O4B   DAQ  25  
DAQ  N2    N2    N    1  1  N  N  N  43.804  54.596  19.435  ?  ?  ?  N2    DAQ  26  
DAQ  O2A   O2A   O    0  1  N  N  N  42.606  54.446  19.414  ?  ?  ?  O2A   DAQ  27  
DAQ  O2B   O2B   O   -1  1  N  N  N  44.469  53.806  18.672  ?  ?  ?  O2B   DAQ  28  
DAQ  CA3   CA3   C    0  1  N  N  N  41.396  57.291  21.848  ?  ?  ?  CA3   DAQ  29  
DAQ  HOB2  2HOB  H    0  0  N  N  N  33.514  58.670  20.387  ?  ?  ?  HOB2  DAQ  30  
DAQ  HOA2  2HOA  H    0  0  N  N  N  35.544  57.406  18.483  ?  ?  ?  HOA2  DAQ  31  
DAQ  HNA1  1HNA  H    0  0  N  N  N  42.023  55.498  21.301  ?  ?  ?  HNA1  DAQ  32  
DAQ  HA21  1HA2  H    0  0  N  N  N  40.034  55.645  21.853  ?  ?  ?  HA21  DAQ  33  
DAQ  HA22  2HA2  H    0  0  N  N  N  40.034  56.697  23.362  ?  ?  ?  HA22  DAQ  34  
DAQ  HA11  1HA1  H    0  0  N  N  N  39.098  58.472  21.754  ?  ?  ?  HA11  DAQ  35  
DAQ  HA12  2HA1  H    0  0  N  N  N  38.036  57.129  22.459  ?  ?  ?  HA12  DAQ  36  
DAQ  H6    H6    H    0  1  N  N  N  43.611  58.135  22.470  ?  ?  ?  H6    DAQ  37  
DAQ  H5    H5    H    0  1  N  N  N  46.054  58.526  22.369  ?  ?  ?  H5    DAQ  38  
DAQ  H3    H3    H    0  1  N  N  N  46.444  55.326  19.580  ?  ?  ?  H3    DAQ  39  
DAQ  HA31  1HA3  H    0  0  N  N  N  41.962  57.521  22.762  ?  ?  ?  HA31  DAQ  40  
DAQ  HA32  2HA3  H    0  0  N  N  N  41.156  58.183  21.251  ?  ?  ?  HA32  DAQ  41  
#   #
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
DAQ  BE   F1    SING  N  N   1  
DAQ  BE   F2    SING  N  N   2  
DAQ  BE   F3    SING  N  N   3  
DAQ  BE   OB3   SING  N  N   4  
DAQ  PB   OB1   DOUB  N  N   5  
DAQ  PB   OB2   SING  N  N   6  
DAQ  PB   OB3   SING  N  N   7  
DAQ  PB   OA3   SING  N  N   8  
DAQ  OB2  HOB2  SING  N  N   9  
DAQ  OA3  PA    SING  N  N  10  
DAQ  PA   OA1   SING  N  N  11  
DAQ  PA   OA2   DOUB  N  N  12  
DAQ  PA   OE2   SING  N  N  13  
DAQ  OA1  HOA2  SING  N  N  14  
DAQ  OE2  CA1   SING  N  N  15  
DAQ  NA3  C1    SING  N  N  16  
DAQ  NA3  CA3   SING  N  N  17  
DAQ  NA3  HNA1  SING  N  N  18  
DAQ  CA2  CA1   SING  N  N  19  
DAQ  CA2  CA3   SING  N  N  20  
DAQ  CA2  HA21  SING  N  N  21  
DAQ  CA2  HA22  SING  N  N  22  
DAQ  CA1  HA11  SING  N  N  23  
DAQ  CA1  HA12  SING  N  N  24  
DAQ  C1   C6    DOUB  Y  N  25  
DAQ  C1   C2    SING  Y  N  26  
DAQ  C6   C5    SING  Y  N  27  
DAQ  C6   H6    SING  N  N  28  
DAQ  C5   C4    DOUB  Y  N  29  
DAQ  C5   H5    SING  N  N  30  
DAQ  C4   C3    SING  Y  N  31  
DAQ  C4   N4    SING  N  N  32  
DAQ  C3   C2    DOUB  Y  N  33  
DAQ  C3   H3    SING  N  N  34  
DAQ  C2   N2    SING  N  N  35  
DAQ  N4   O4A   DOUB  N  N  36  
DAQ  N4   O4B   SING  N  N  37  
DAQ  N2   O2A   DOUB  N  N  38  
DAQ  N2   O2B   SING  N  N  39  
DAQ  CA3  HA31  SING  N  N  40  
DAQ  CA3  HA32  SING  N  N  41  
#   #
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
DAQ  SMILES_CANONICAL  CACTVS                3.341  "O[P@](=O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)O[P@@](O)(=O)O[Be](F)(F)F"  
DAQ  SMILES            CACTVS                3.341  "O[P](=O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)O[P](O)(=O)O[Be](F)(F)F"  
DAQ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "[Be](O[P@@](=O)(O)O[P@](=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(F)(F)F"  
DAQ  SMILES            "OpenEye OEToolkits"  1.5.0  "[Be](OP(=O)(O)OP(=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(F)(F)F"  
DAQ  InChI             InChI                 1.03   "InChI=1S/C9H13N3O11P2.Be.3FH/c13-11(14)7-2-3-8(9(6-7)12(15)16)10-4-1-5-22-25(20,21)23-24(17,18)19;;;;/h2-3,6,10H,1,4-5H2,(H,20,21)(H2,17,18,19);;3*1H/q;+4;;;/p-4"  
DAQ  InChIKey          InChI                 1.03   UUXVZUKSMSCFOH-UHFFFAOYSA-J  
#
_pdbx_chem_comp_identifier.comp_id          DAQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.5.0
_pdbx_chem_comp_identifier.identifier       "[[3-[(2,4-dinitrophenyl)amino]propoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-trifluoro-beryllium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DAQ  "Create component"   1999-09-22  RCSB  
DAQ  "Modify descriptor"  2011-06-04  RCSB  
##