data_ONP # _chem_comp.id ONP _chem_comp.name "O-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 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 407.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ONP _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 1D0Y _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 ONP BE BE BE -1 0 N N N 32.542 58.180 23.043 ? ? ? BE ONP 1 ONP F1 F1 F 0 1 N N N 31.308 57.337 23.218 ? ? ? F1 ONP 2 ONP F2 F2 F 0 1 N N N 32.254 59.185 21.977 ? ? ? F2 ONP 3 ONP F3 F3 F 0 1 N N N 33.019 58.888 24.293 ? ? ? F3 ONP 4 ONP PB PB P 0 1 N N R 34.066 56.671 21.068 ? ? ? PB ONP 5 ONP OB1 OB1 O 0 1 N N N 33.608 55.266 20.852 ? ? ? OB1 ONP 6 ONP OB2 OB2 O 0 1 N N N 33.632 57.631 19.956 ? ? ? OB2 ONP 7 ONP OB3 OB3 O 0 1 N N N 33.701 57.206 22.543 ? ? ? OB3 ONP 8 ONP OA3 OA3 O 0 1 N N N 35.679 56.651 21.048 ? ? ? OA3 ONP 9 ONP PA PA P 0 1 N N R 36.684 57.351 20.065 ? ? ? PA ONP 10 ONP OA1 OA1 O 0 1 N N N 36.300 57.065 18.573 ? ? ? OA1 ONP 11 ONP OA2 OA2 O 0 1 N N N 36.685 58.802 20.370 ? ? ? OA2 ONP 12 ONP OE2 OE2 O 0 1 N N N 38.152 56.718 20.250 ? ? ? OE2 ONP 13 ONP NA3 NA3 N 0 1 N N N 40.708 56.057 20.405 ? ? ? NA3 ONP 14 ONP CA2 CA2 C 0 1 N N N 40.202 56.901 21.450 ? ? ? CA2 ONP 15 ONP CA1 CA1 C 0 1 N N N 38.707 56.703 21.549 ? ? ? CA1 ONP 16 ONP C1 C1 C 0 1 Y N N 42.119 56.108 20.355 ? ? ? C1 ONP 17 ONP C6 C6 C 0 1 Y N N 42.794 56.819 21.291 ? ? ? C6 ONP 18 ONP C5 C5 C 0 1 Y N N 44.209 56.863 21.248 ? ? ? C5 ONP 19 ONP C4 C4 C 0 1 Y N N 44.934 56.178 20.283 ? ? ? C4 ONP 20 ONP C3 C3 C 0 1 Y N N 44.222 55.390 19.357 ? ? ? C3 ONP 21 ONP C2 C2 C 0 1 Y N N 42.832 55.373 19.394 ? ? ? C2 ONP 22 ONP N2 N2 N 1 1 N N N 42.065 54.563 18.427 ? ? ? N2 ONP 23 ONP O2A O2A O 0 1 N N N 42.737 53.883 17.657 ? ? ? O2A ONP 24 ONP O2B O2B O -1 1 N N N 40.788 54.606 18.518 ? ? ? O2B ONP 25 ONP HOB2 2HOB H 0 0 N N N 33.923 58.524 20.093 ? ? ? HOB2 ONP 26 ONP HOA2 2HOA H 0 0 N N N 36.907 57.488 17.978 ? ? ? HOA2 ONP 27 ONP HNA1 1HNA H 0 0 N N N 40.290 56.283 19.502 ? ? ? HNA1 ONP 28 ONP HA21 1HA2 H 0 0 N N N 40.720 56.733 22.422 ? ? ? HA21 ONP 29 ONP HA22 2HA2 H 0 0 N N N 40.482 57.970 21.308 ? ? ? HA22 ONP 30 ONP HA11 1HA1 H 0 0 N N N 38.224 57.447 22.224 ? ? ? HA11 ONP 31 ONP HA12 2HA1 H 0 0 N N N 38.438 55.780 22.114 ? ? ? HA12 ONP 32 ONP H6 H6 H 0 1 N N N 42.209 57.345 22.064 ? ? ? H6 ONP 33 ONP H5 H5 H 0 1 N N N 44.767 57.453 21.994 ? ? ? H5 ONP 34 ONP H4 H4 H 0 1 N N N 46.033 56.256 20.253 ? ? ? H4 ONP 35 ONP H3 H3 H 0 1 N N N 44.753 54.785 18.602 ? ? ? H3 ONP 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 ONP BE F1 SING N N 1 ONP BE F2 SING N N 2 ONP BE F3 SING N N 3 ONP BE OB3 SING N N 4 ONP PB OB1 DOUB N N 5 ONP PB OB2 SING N N 6 ONP PB OB3 SING N N 7 ONP PB OA3 SING N N 8 ONP OB2 HOB2 SING N N 9 ONP OA3 PA SING N N 10 ONP PA OA1 SING N N 11 ONP PA OA2 DOUB N N 12 ONP PA OE2 SING N N 13 ONP OA1 HOA2 SING N N 14 ONP OE2 CA1 SING N N 15 ONP NA3 CA2 SING N N 16 ONP NA3 C1 SING N N 17 ONP NA3 HNA1 SING N N 18 ONP CA2 CA1 SING N N 19 ONP CA2 HA21 SING N N 20 ONP CA2 HA22 SING N N 21 ONP CA1 HA11 SING N N 22 ONP CA1 HA12 SING N N 23 ONP C1 C6 DOUB Y N 24 ONP C1 C2 SING Y N 25 ONP C6 C5 SING Y N 26 ONP C6 H6 SING N N 27 ONP C5 C4 DOUB Y N 28 ONP C5 H5 SING N N 29 ONP C4 C3 SING Y N 30 ONP C4 H4 SING N N 31 ONP C3 C2 DOUB Y N 32 ONP C3 H3 SING N N 33 ONP C2 N2 SING N N 34 ONP N2 O2A DOUB N N 35 ONP N2 O2B 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 ONP SMILES_CANONICAL CACTVS 3.341 "O[P@](=O)(OCCNc1ccccc1[N+]([O-])=O)O[P@@](O)(=O)O[Be-](F)(F)F" ONP SMILES CACTVS 3.341 "O[P](=O)(OCCNc1ccccc1[N+]([O-])=O)O[P](O)(=O)O[Be-](F)(F)F" ONP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccccc1[N+](=O)[O-])(F)(F)F" ONP SMILES "OpenEye OEToolkits" 1.5.0 "[Be-](OP(=O)(O)OP(=O)(O)OCCNc1ccccc1[N+](=O)[O-])(F)(F)F" ONP InChI InChI 1.03 "InChI=1S/C8H12N2O9P2.Be.3FH/c11-10(12)8-4-2-1-3-7(8)9-5-6-18-21(16,17)19-20(13,14)15;;;;/h1-4,9H,5-6H2,(H,16,17)(H2,13,14,15);;3*1H/q;+3;;;/p-4" ONP InChIKey InChI 1.03 REAYVLUAJKGPLT-UHFFFAOYSA-J # _pdbx_chem_comp_identifier.comp_id ONP _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-[(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 ONP "Create component" 1999-09-22 RCSB ONP "Modify descriptor" 2011-06-04 RCSB ##