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                    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                        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 InChI            InChI                1.02b 
;InChI=1/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/fC9H12N3O11P2.Be.3F/h17,20H;;3*1h/q-1;m;3*-1/rC9H12BeF3N3O11P2/c11-10(12,13)26-29(23,24)27-28(21,22)25-5-1-4-14-8-3-2-7(15(17)18)6-9(8)16(19)20/h2-3,6,14H,1,4-5H2,(H,21,22)(H,23,24)/f/h21,23H
;
DAQ InChIKey         InChI                1.02b UUXVZUKSMSCFOH-NFWYCNMQCH 
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 
# 
_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 
# 
