data_NMQ # _chem_comp.id NMQ _chem_comp.name "N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 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 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 421.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NMQ _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 1D1C _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 NMQ BE BE BE -1 0 N N N 32.661 58.439 22.921 0.580 0.226 5.353 BE NMQ 1 NMQ F1 F1 F 0 1 N N N 31.375 57.648 23.159 0.854 1.052 6.437 F1 NMQ 2 NMQ F2 F2 F 0 1 N N N 32.466 59.486 21.835 -0.427 -0.668 5.695 F2 NMQ 3 NMQ F3 F3 F 0 1 N N N 33.158 59.129 24.153 1.727 -0.478 5.005 F3 NMQ 4 NMQ PB PB P 0 1 N N R 34.163 56.916 21.047 -0.146 0.011 3.022 PB NMQ 5 NMQ OB1 OB1 O 0 1 N N N 33.568 55.544 20.859 1.086 -0.736 2.690 OB1 NMQ 6 NMQ OB2 OB2 O 0 1 N N N 33.628 57.934 20.045 -1.300 -1.021 3.460 OB2 NMQ 7 NMQ OB3 OB3 O 0 1 N N N 33.813 57.413 22.518 0.152 1.027 4.235 OB3 NMQ 8 NMQ OA3 OA3 O 0 1 N N N 35.755 56.837 20.918 -0.632 0.844 1.733 OA3 NMQ 9 NMQ PA PA P 0 1 N N R 36.783 57.403 19.824 -0.911 -0.227 0.565 PA NMQ 10 NMQ OA1 OA1 O 0 1 N N N 36.391 57.040 18.392 0.442 -1.038 0.245 OA1 NMQ 11 NMQ OA2 OA2 O 0 1 N N N 36.874 58.854 19.945 -1.961 -1.174 1.005 OA2 NMQ 12 NMQ OE2 OE2 O 0 1 N N N 38.176 56.732 20.187 -1.404 0.540 -0.761 OE2 NMQ 13 NMQ NA3 NA3 N 0 1 N N N 40.757 56.063 20.505 -1.025 1.036 -3.596 NA3 NMQ 14 NMQ CA2 CA2 C 0 1 N N N 40.384 57.431 20.545 -2.107 0.206 -3.049 CA2 NMQ 15 NMQ CA1 CA1 C 0 1 N N N 38.987 57.481 21.121 -1.634 -0.460 -1.756 CA1 NMQ 16 NMQ C1 C1 C 0 1 Y N N 42.084 56.009 20.528 -0.183 0.187 -4.289 C1 NMQ 17 NMQ C6 C6 C 0 1 Y N N 42.675 55.449 19.365 -0.664 -0.554 -5.362 C6 NMQ 18 NMQ C5 C5 C 0 1 Y N N 44.046 55.342 19.341 0.180 -1.400 -6.049 C5 NMQ 19 NMQ C4 C4 C 0 1 Y N N 44.862 55.741 20.451 1.515 -1.522 -5.681 C4 NMQ 20 NMQ C3 C3 C 0 1 Y N N 44.272 56.207 21.610 2.014 -0.807 -4.633 C3 NMQ 21 NMQ C2 C2 C 0 1 Y N N 42.859 56.353 21.630 1.176 0.068 -3.916 C2 NMQ 22 NMQ N2 N2 N 1 1 N N N 42.244 56.839 22.862 1.658 0.773 -2.886 N2 NMQ 23 NMQ O2A O2A O -1 1 N N N 42.971 57.127 23.782 2.827 0.659 -2.565 O2A NMQ 24 NMQ O2B O2B O 0 1 N N N 41.048 56.869 23.000 0.928 1.528 -2.270 O2B NMQ 25 NMQ CA3 CA3 C 0 1 N N N 40.328 55.417 19.342 -1.638 1.927 -4.590 CA3 NMQ 26 NMQ HOB2 2HOB H 0 0 N N N 34.003 58.798 20.163 -2.084 -0.494 3.667 HOB2 NMQ 27 NMQ HOA2 2HOA H 0 0 N N N 36.999 57.375 17.744 1.097 -0.386 -0.037 HOA2 NMQ 28 NMQ HA21 1HA2 H 0 0 N N N 41.111 58.070 21.097 -2.974 0.832 -2.840 HA21 NMQ 29 NMQ HA22 2HA2 H 0 0 N N N 40.472 57.941 19.557 -2.378 -0.560 -3.775 HA22 NMQ 30 NMQ HA11 1HA1 H 0 0 N N N 38.614 58.513 21.318 -2.398 -1.153 -1.404 HA11 NMQ 31 NMQ HA12 2HA1 H 0 0 N N N 38.917 57.119 22.173 -0.709 -1.004 -1.945 HA12 NMQ 32 NMQ H6 H6 H 0 1 N N N 42.082 55.105 18.500 -1.699 -0.468 -5.658 H6 NMQ 33 NMQ H5 H5 H 0 1 N N N 44.496 54.931 18.421 -0.198 -1.974 -6.882 H5 NMQ 34 NMQ H4 H4 H 0 1 N N N 45.963 55.688 20.412 2.163 -2.189 -6.230 H4 NMQ 35 NMQ H3 H3 H 0 1 N N N 44.901 56.451 22.481 3.053 -0.910 -4.355 H3 NMQ 36 NMQ HA31 1HA3 H 0 0 N N N 40.621 54.341 19.310 -0.858 2.487 -5.106 HA31 NMQ 37 NMQ HA32 2HA3 H 0 0 N N N 39.228 55.534 19.202 -2.198 1.334 -5.313 HA32 NMQ 38 NMQ HA33 3HA3 H 0 0 N N N 40.684 55.954 18.432 -2.312 2.621 -4.090 HA33 NMQ 39 # 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 NMQ BE F1 SING N N 1 NMQ BE F2 SING N N 2 NMQ BE F3 SING N N 3 NMQ BE OB3 SING N N 4 NMQ PB OB1 DOUB N N 5 NMQ PB OB2 SING N N 6 NMQ PB OB3 SING N N 7 NMQ PB OA3 SING N N 8 NMQ OB2 HOB2 SING N N 9 NMQ OA3 PA SING N N 10 NMQ PA OA1 SING N N 11 NMQ PA OA2 DOUB N N 12 NMQ PA OE2 SING N N 13 NMQ OA1 HOA2 SING N N 14 NMQ OE2 CA1 SING N N 15 NMQ NA3 CA2 SING N N 16 NMQ NA3 C1 SING N N 17 NMQ NA3 CA3 SING N N 18 NMQ CA2 CA1 SING N N 19 NMQ CA2 HA21 SING N N 20 NMQ CA2 HA22 SING N N 21 NMQ CA1 HA11 SING N N 22 NMQ CA1 HA12 SING N N 23 NMQ C1 C6 DOUB Y N 24 NMQ C1 C2 SING Y N 25 NMQ C6 C5 SING Y N 26 NMQ C6 H6 SING N N 27 NMQ C5 C4 DOUB Y N 28 NMQ C5 H5 SING N N 29 NMQ C4 C3 SING Y N 30 NMQ C4 H4 SING N N 31 NMQ C3 C2 DOUB Y N 32 NMQ C3 H3 SING N N 33 NMQ C2 N2 SING N N 34 NMQ N2 O2A SING N N 35 NMQ N2 O2B DOUB N N 36 NMQ CA3 HA31 SING N N 37 NMQ CA3 HA32 SING N N 38 NMQ CA3 HA33 SING N N 39 # 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 NMQ SMILES_CANONICAL CACTVS 3.341 "CN(CCO[P@](O)(=O)O[P@@](O)(=O)O[Be-](F)(F)F)c1ccccc1[N+]([O-])=O" NMQ SMILES CACTVS 3.341 "CN(CCO[P](O)(=O)O[P](O)(=O)O[Be-](F)(F)F)c1ccccc1[N+]([O-])=O" NMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be-](O[P@@](=O)(O)O[P@](=O)(O)OCC[N@@](C)c1ccccc1[N+](=O)[O-])(F)(F)F" NMQ SMILES "OpenEye OEToolkits" 1.5.0 "[Be-](OP(=O)(O)OP(=O)(O)OCCN(C)c1ccccc1[N+](=O)[O-])(F)(F)F" NMQ InChI InChI 1.03 "InChI=1S/C9H14N2O9P2.Be.3FH/c1-10(8-4-2-3-5-9(8)11(12)13)6-7-19-22(17,18)20-21(14,15)16;;;;/h2-5H,6-7H2,1H3,(H,17,18)(H2,14,15,16);;3*1H/q;+3;;;/p-4" NMQ InChIKey InChI 1.03 LIFJVXDWLUOXQS-UHFFFAOYSA-J # 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 NMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "trifluoro-[hydroxy-[hydroxy-[2-[methyl-(2-nitrophenyl)amino]ethoxy]phosphoryl]oxy-phosphoryl]oxy-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 NMQ "Create component" 1999-09-22 RCSB NMQ "Modify descriptor" 2011-06-04 RCSB #