data_MNQ
# 
_chem_comp.id                                    MNQ 
_chem_comp.name                                  "M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 Be F3 N2 O9 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_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                        407.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MNQ 
_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        1D0X 
_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 
MNQ BE   BE   BE -1 0 N N N 32.582 58.344 23.079 ? ? ? BE   MNQ 1  
MNQ F1   F1   F  0  1 N N N 31.343 57.502 23.326 ? ? ? F1   MNQ 2  
MNQ F2   F2   F  0  1 N N N 32.265 59.375 21.971 ? ? ? F2   MNQ 3  
MNQ F3   F3   F  0  1 N N N 33.200 59.052 24.339 ? ? ? F3   MNQ 4  
MNQ PB   PB   P  0  1 N N R 34.075 56.799 21.034 ? ? ? PB   MNQ 5  
MNQ OB1  OB1  O  0  1 N N N 33.565 55.426 20.886 ? ? ? OB1  MNQ 6  
MNQ OB2  OB2  O  0  1 N N N 33.610 57.814 19.968 ? ? ? OB2  MNQ 7  
MNQ OB3  OB3  O  0  1 N N N 33.744 57.405 22.488 ? ? ? OB3  MNQ 8  
MNQ OA3  OA3  O  0  1 N N N 35.683 56.785 20.991 ? ? ? OA3  MNQ 9  
MNQ PA   PA   P  0  1 N N R 36.668 57.540 20.019 ? ? ? PA   MNQ 10 
MNQ OA1  OA1  O  0  1 N N N 36.252 57.281 18.562 ? ? ? OA1  MNQ 11 
MNQ OA2  OA2  O  0  1 N N N 36.711 58.975 20.380 ? ? ? OA2  MNQ 12 
MNQ OE2  OE2  O  0  1 N N N 38.014 56.778 20.201 ? ? ? OE2  MNQ 13 
MNQ NA3  NA3  N  0  1 N N N 41.155 57.221 22.001 ? ? ? NA3  MNQ 14 
MNQ CA2  CA2  C  0  1 N N N 40.138 56.478 21.170 ? ? ? CA2  MNQ 15 
MNQ CA1  CA1  C  0  1 N N N 38.692 56.790 21.449 ? ? ? CA1  MNQ 16 
MNQ C1   C1   C  0  1 Y N N 42.402 56.727 21.547 ? ? ? C1   MNQ 17 
MNQ C6   C6   C  0  1 Y N N 43.684 57.164 22.001 ? ? ? C6   MNQ 18 
MNQ C5   C5   C  0  1 Y N N 44.853 56.530 21.379 ? ? ? C5   MNQ 19 
MNQ C4   C4   C  0  1 Y N N 44.731 55.770 20.280 ? ? ? C4   MNQ 20 
MNQ C3   C3   C  0  1 Y N N 43.414 55.383 19.853 ? ? ? C3   MNQ 21 
MNQ C2   C2   C  0  1 Y N N 42.312 55.909 20.457 ? ? ? C2   MNQ 22 
MNQ N3   N3   N  1  1 N N N 43.057 54.543 18.751 ? ? ? N3   MNQ 23 
MNQ O3A  O3A  O  -1 1 N N N 41.841 54.354 18.477 ? ? ? O3A  MNQ 24 
MNQ O3B  O3B  O  0  1 N N N 43.980 53.888 18.053 ? ? ? O3B  MNQ 25 
MNQ HOB2 2HOB H  0  0 N N N 33.514 58.671 20.367 ? ? ? HOB2 MNQ 26 
MNQ HOA2 2HOA H  0  0 N N N 35.305 57.228 18.507 ? ? ? HOA2 MNQ 27 
MNQ HNA1 1HNA H  0  0 N N N 41.084 58.209 21.863 ? ? ? HNA1 MNQ 28 
MNQ HA21 1HA2 H  0  0 N N N 40.329 56.732 20.117 ? ? ? HA21 MNQ 29 
MNQ HA22 2HA2 H  0  0 N N N 40.267 55.415 21.423 ? ? ? HA22 MNQ 30 
MNQ HA11 1HA1 H  0  0 N N N 38.600 57.778 21.923 ? ? ? HA11 MNQ 31 
MNQ HA12 2HA1 H  0  0 N N N 38.258 56.049 22.136 ? ? ? HA12 MNQ 32 
MNQ H6   H6   H  0  1 N N N 43.788 57.922 22.763 ? ? ? H6   MNQ 33 
MNQ H5   H5   H  0  1 N N N 45.830 56.678 21.815 ? ? ? H5   MNQ 34 
MNQ H4   H4   H  0  1 N N N 45.604 55.456 19.728 ? ? ? H4   MNQ 35 
MNQ H2   H2   H  0  1 N N N 41.336 55.671 20.061 ? ? ? H2   MNQ 36 
# 
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 
MNQ BE  F1   SING N N 1  
MNQ BE  F2   SING N N 2  
MNQ BE  F3   SING N N 3  
MNQ BE  OB3  SING N N 4  
MNQ PB  OB1  DOUB N N 5  
MNQ PB  OB2  SING N N 6  
MNQ PB  OB3  SING N N 7  
MNQ PB  OA3  SING N N 8  
MNQ OB2 HOB2 SING N N 9  
MNQ OA3 PA   SING N N 10 
MNQ PA  OA1  SING N N 11 
MNQ PA  OA2  DOUB N N 12 
MNQ PA  OE2  SING N N 13 
MNQ OA1 HOA2 SING N N 14 
MNQ OE2 CA1  SING N N 15 
MNQ NA3 CA2  SING N N 16 
MNQ NA3 C1   SING N N 17 
MNQ NA3 HNA1 SING N N 18 
MNQ CA2 CA1  SING N N 19 
MNQ CA2 HA21 SING N N 20 
MNQ CA2 HA22 SING N N 21 
MNQ CA1 HA11 SING N N 22 
MNQ CA1 HA12 SING N N 23 
MNQ C1  C6   DOUB Y N 24 
MNQ C1  C2   SING Y N 25 
MNQ C6  C5   SING Y N 26 
MNQ C6  H6   SING N N 27 
MNQ C5  C4   DOUB Y N 28 
MNQ C5  H5   SING N N 29 
MNQ C4  C3   SING Y N 30 
MNQ C4  H4   SING N N 31 
MNQ C3  C2   DOUB Y N 32 
MNQ C3  N3   SING N N 33 
MNQ C2  H2   SING N N 34 
MNQ N3  O3A  SING N N 35 
MNQ N3  O3B  DOUB 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 
MNQ InChI            InChI                1.02b 
;InChI=1/C8H12N2O9P2.Be.3FH/c11-10(12)8-3-1-2-7(6-8)9-4-5-18-21(16,17)19-20(13,14)15;;;;/h1-3,6,9H,4-5H2,(H,16,17)(H2,13,14,15);;3*1H/q;+3;;;/p-4/fC8H11N2O9P2.Be.3F/h13,16H;;3*1h/q-1;m;3*-1/rC8H11BeF3N2O9P2/c10-9(11,12)22-25(19,20)23-24(17,18)21-5-4-13-7-2-1-3-8(6-7)14(15)16/h1-3,6,13H,4-5H2,(H,17,18)(H,19,20)/q-1/f/h17,19H
;
MNQ InChIKey         InChI                1.02b GWWRJMNHAMNOKB-WZQVWUDTCZ 
MNQ SMILES_CANONICAL CACTVS               3.341 O[P@](=O)(OCCNc1cccc(c1)[N+]([O-])=O)O[P@@](O)(=O)O[Be-](F)(F)F 
MNQ SMILES           CACTVS               3.341 O[P](=O)(OCCNc1cccc(c1)[N+]([O-])=O)O[P](O)(=O)O[Be-](F)(F)F 
MNQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1cccc(c1)[N+](=O)[O-])(F)(F)F 
MNQ SMILES           "OpenEye OEToolkits" 1.5.0 [Be-](OP(=O)(O)OP(=O)(O)OCCNc1cccc(c1)[N+](=O)[O-])(F)(F)F 
# 
_pdbx_chem_comp_identifier.comp_id           MNQ 
_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        trifluoro-[hydroxy-[hydroxy-[2-[(3-nitrophenyl)amino]ethoxy]phosphoryl]oxy-phosphoryl]oxy-beryllium 
# 
