data_BP2 # _chem_comp.id BP2 _chem_comp.name "(+)-BORNYL DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2002-10-25 _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 311.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BP2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1N24 _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 BP2 C2 C2 C 0 1 N N R 43.356 47.072 48.708 0.859 -2.772 -1.280 C2 BP2 1 BP2 C3 C3 C 0 1 N N S 44.401 48.157 48.333 2.256 -3.167 -0.714 C3 BP2 2 BP2 C4 C4 C 0 1 N N N 45.124 47.542 47.134 2.256 -2.515 0.681 C4 BP2 3 BP2 C5 C5 C 0 1 N N R 44.370 46.198 47.022 0.847 -1.880 0.760 C5 BP2 4 BP2 C6 C6 C 0 1 N N N 44.933 45.311 48.181 0.880 -0.634 -0.153 C6 BP2 5 BP2 C7 C7 C 0 1 N N N 44.187 45.940 49.420 0.876 -1.243 -1.565 C7 BP2 6 BP2 C8 C8 C 0 1 N N N 42.886 46.436 47.374 -0.053 -2.876 -0.019 C8 BP2 7 BP2 C9 C9 C 0 1 N N N 42.087 47.328 46.412 -1.506 -2.395 -0.209 C9 BP2 8 BP2 C10 C10 C 0 1 N N N 42.014 45.159 47.477 -0.146 -4.275 0.623 C10 BP2 9 BP2 C11 C11 C 0 1 N N N 42.260 47.575 49.619 0.449 -3.587 -2.492 C11 BP2 10 BP2 P1 P1 P 0 1 N N N 45.189 49.764 50.221 4.859 -2.895 -0.986 P1 BP2 11 BP2 O1 O1 O 0 1 N N N 46.192 50.867 49.718 5.181 -2.270 0.341 O1 BP2 12 BP2 O2 O2 O -1 1 N N N 45.503 49.472 51.750 5.779 -2.375 -2.211 O2 BP2 13 BP2 O3 O3 O 0 1 N N N 45.309 48.472 49.414 3.337 -2.683 -1.493 O3 BP2 14 BP2 O O O 0 1 N N N 43.735 50.409 50.146 5.034 -4.502 -1.031 O BP2 15 BP2 P2 P2 P 0 1 N N N 43.138 51.710 50.833 6.344 -5.425 -0.773 P2 BP2 16 BP2 O4 O4 O 0 1 N N N 43.591 51.629 52.369 7.322 -5.357 -1.916 O4 BP2 17 BP2 O5 O5 O -1 1 N N N 43.799 52.969 50.162 6.705 -5.496 0.687 O5 BP2 18 BP2 O6 O6 O -1 1 N N N 41.640 51.693 50.713 5.701 -6.932 -1.006 O6 BP2 19 BP2 HC3 HC3 H 0 1 N N N 43.925 49.139 48.105 2.363 -4.254 -0.628 HC3 BP2 20 BP2 HC41 1HC4 H 0 0 N N N 45.146 48.164 46.209 3.060 -1.785 0.820 HC41 BP2 21 BP2 HC42 2HC4 H 0 0 N N N 46.233 47.470 47.220 2.361 -3.286 1.452 HC42 BP2 22 BP2 HC5 HC5 H 0 1 N N N 44.480 45.752 46.006 0.531 -1.657 1.782 HC5 BP2 23 BP2 HC61 1HC6 H 0 0 N N N 44.806 44.211 48.050 1.759 -0.005 0.020 HC61 BP2 24 BP2 HC62 2HC6 H 0 0 N N N 46.044 45.269 48.258 -0.011 -0.014 -0.005 HC62 BP2 25 BP2 HC71 1HC7 H 0 0 N N N 44.841 46.275 50.258 -0.025 -0.930 -2.106 HC71 BP2 26 BP2 HC72 2HC7 H 0 0 N N N 43.597 45.226 50.042 1.739 -0.918 -2.155 HC72 BP2 27 BP2 HC91 1HC9 H 0 0 N N N 41.749 46.870 45.452 -1.531 -1.322 -0.419 HC91 BP2 28 BP2 HC92 2HC9 H 0 0 N N N 41.207 47.756 46.948 -1.979 -2.921 -1.044 HC92 BP2 29 BP2 HC93 3HC9 H 0 0 N N N 42.669 48.253 46.195 -2.094 -2.583 0.695 HC93 BP2 30 BP2 H101 1H10 H 0 0 N N N 41.676 44.701 46.517 -0.595 -4.211 1.619 H101 BP2 31 BP2 H102 2H10 H 0 0 N N N 42.545 44.392 48.088 -0.762 -4.939 0.010 H102 BP2 32 BP2 H103 3H10 H 0 0 N N N 41.129 45.362 48.125 0.848 -4.720 0.721 H103 BP2 33 BP2 H111 1H11 H 0 0 N N N 41.509 46.795 49.888 -0.631 -3.520 -2.653 H111 BP2 34 BP2 H112 2H11 H 0 0 N N N 42.692 48.039 50.536 0.954 -3.220 -3.391 H112 BP2 35 BP2 H113 3H11 H 0 0 N N N 41.759 48.467 49.176 0.712 -4.640 -2.355 H113 BP2 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 BP2 C2 C3 SING N N 1 BP2 C2 C7 SING N N 2 BP2 C2 C8 SING N N 3 BP2 C2 C11 SING N N 4 BP2 C3 C4 SING N N 5 BP2 C3 O3 SING N N 6 BP2 C3 HC3 SING N N 7 BP2 C4 C5 SING N N 8 BP2 C4 HC41 SING N N 9 BP2 C4 HC42 SING N N 10 BP2 C5 C6 SING N N 11 BP2 C5 C8 SING N N 12 BP2 C5 HC5 SING N N 13 BP2 C6 C7 SING N N 14 BP2 C6 HC61 SING N N 15 BP2 C6 HC62 SING N N 16 BP2 C7 HC71 SING N N 17 BP2 C7 HC72 SING N N 18 BP2 C8 C9 SING N N 19 BP2 C8 C10 SING N N 20 BP2 C9 HC91 SING N N 21 BP2 C9 HC92 SING N N 22 BP2 C9 HC93 SING N N 23 BP2 C10 H101 SING N N 24 BP2 C10 H102 SING N N 25 BP2 C10 H103 SING N N 26 BP2 C11 H111 SING N N 27 BP2 C11 H112 SING N N 28 BP2 C11 H113 SING N N 29 BP2 P1 O1 DOUB N N 30 BP2 P1 O2 SING N N 31 BP2 P1 O3 SING N N 32 BP2 P1 O SING N N 33 BP2 O P2 SING N N 34 BP2 P2 O4 DOUB N N 35 BP2 P2 O5 SING N N 36 BP2 P2 O6 SING N N 37 # 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 BP2 SMILES_CANONICAL CACTVS 3.341 "CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)O[P]([O-])(=O)O[P]([O-])([O-])=O" BP2 SMILES CACTVS 3.341 "CC1(C)[CH]2CC[C]1(C)[CH](C2)O[P]([O-])(=O)O[P]([O-])([O-])=O" BP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@@H]2CC[C@]1([C@H](C2)O[P@](=O)([O-])OP(=O)([O-])[O-])C)C" BP2 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C2CCC1(C(C2)OP(=O)([O-])OP(=O)([O-])[O-])C)C" BP2 InChI InChI 1.03 "InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7-,8+,10+/m1/s1" BP2 InChIKey InChI 1.03 VZPAJODTZAAANV-WEDXCCLWSA-K # 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 BP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[oxido-[[(1R,4R,6S)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl]oxy]phosphoryl] phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BP2 "Create component" 2002-10-25 RCSB BP2 "Modify descriptor" 2011-06-04 RCSB #