data_RIS # _chem_comp.id RIS _chem_comp.name "1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Risedronate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 283.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RIS _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 1RQJ _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 RIS O12 O12 O 0 1 N N N 57.820 74.304 11.572 -1.782 -2.872 -0.640 O12 RIS 1 RIS P9 P9 P 0 1 N N N 58.623 73.691 10.433 -1.283 -2.401 0.824 P9 RIS 2 RIS O11 O11 O 0 1 N N N 58.329 74.511 8.992 -2.061 -1.273 1.433 O11 RIS 3 RIS O10 O10 O 0 1 N N N 58.206 72.094 10.263 -1.285 -3.772 1.679 O10 RIS 4 RIS C8 C8 C 0 1 N N N 60.334 73.798 10.791 0.512 -2.044 0.553 C8 RIS 5 RIS O13 O13 O 0 1 N N N 61.051 73.167 9.710 0.908 -1.644 1.865 O13 RIS 6 RIS P14 P14 P 0 1 N N N 60.832 75.467 10.955 1.682 -3.382 0.138 P14 RIS 7 RIS O16 O16 O 0 1 N N N 60.487 76.175 9.664 1.135 -3.926 -1.283 O16 RIS 8 RIS O15 O15 O 0 1 N N N 60.014 76.127 12.259 1.286 -4.570 1.160 O15 RIS 9 RIS O17 O17 O 0 1 N N N 62.473 75.654 11.235 3.132 -3.001 0.163 O17 RIS 10 RIS C7 C7 C 0 1 N N N 60.517 73.036 12.110 0.597 -0.828 -0.405 C7 RIS 11 RIS C2 C2 C 0 1 Y N N 61.916 72.843 12.658 1.950 -0.183 -0.567 C2 RIS 12 RIS C1 C1 C 0 1 Y N N 62.030 72.693 14.038 2.334 0.848 0.266 C1 RIS 13 RIS C6 C6 C 0 1 Y N N 63.284 72.496 14.614 3.588 1.424 0.092 C6 RIS 14 RIS C5 C5 C 0 1 Y N N 64.396 72.454 13.790 4.395 0.928 -0.919 C5 RIS 15 RIS N4 N4 N 0 1 Y N N 64.272 72.597 12.461 4.038 -0.081 -1.745 N4 RIS 16 RIS C3 C3 C 0 1 Y N N 63.073 72.787 11.887 2.813 -0.615 -1.546 C3 RIS 17 RIS H12 H12 H 0 1 N N N 57.986 73.841 12.385 -2.731 -3.086 -0.772 H12 RIS 18 RIS H13 H13 H 0 1 N N N 61.979 73.225 9.904 1.870 -1.501 1.860 H13 RIS 19 RIS H16 H16 H 0 1 N N N 60.757 77.081 9.753 1.629 -4.641 -1.739 H16 RIS 20 RIS H15 H15 H 0 1 N N N 60.284 77.033 12.348 1.806 -5.401 1.146 H15 RIS 21 RIS HC71 1HC7 H 0 0 N N N 60.026 72.039 12.020 0.235 -1.139 -1.393 HC71 RIS 22 RIS HC72 2HC7 H 0 0 N N N 59.888 73.519 12.894 -0.100 -0.048 -0.070 HC72 RIS 23 RIS HC1 HC1 H 0 1 N N N 61.129 72.730 14.673 1.679 1.216 1.051 HC1 RIS 24 RIS HC6 HC6 H 0 1 N N N 63.395 72.375 15.705 3.923 2.236 0.728 HC6 RIS 25 RIS HC5 HC5 H 0 1 N N N 65.407 72.303 14.203 5.381 1.343 -1.096 HC5 RIS 26 RIS HC3 HC3 H 0 1 N N N 63.039 72.896 10.790 2.553 -1.422 -2.225 HC3 RIS 27 RIS HO1 HO1 H 0 1 N N N 58.126 71.884 9.340 -2.142 -4.148 1.971 HO1 RIS 28 # # 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 RIS O12 P9 SING N N 1 RIS O12 H12 SING N N 2 RIS P9 O11 DOUB N N 3 RIS P9 O10 SING N N 4 RIS P9 C8 SING N N 5 RIS C8 O13 SING N N 6 RIS C8 P14 SING N N 7 RIS C8 C7 SING N N 8 RIS O13 H13 SING N N 9 RIS P14 O16 SING N N 10 RIS P14 O15 SING N N 11 RIS P14 O17 DOUB N N 12 RIS O16 H16 SING N N 13 RIS O15 H15 SING N N 14 RIS C7 C2 SING N N 15 RIS C7 HC71 SING N N 16 RIS C7 HC72 SING N N 17 RIS C2 C1 DOUB Y N 18 RIS C2 C3 SING Y N 19 RIS C1 C6 SING Y N 20 RIS C1 HC1 SING N N 21 RIS C6 C5 DOUB Y N 22 RIS C6 HC6 SING N N 23 RIS C5 N4 SING Y N 24 RIS C5 HC5 SING N N 25 RIS N4 C3 DOUB Y N 26 RIS C3 HC3 SING N N 27 RIS HO1 O10 SING N N 28 # # 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 RIS SMILES ACDLabs 10.04 "O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccnc1" RIS SMILES_CANONICAL CACTVS 3.341 "OC(Cc1cccnc1)([P](O)(O)=O)[P](O)(O)=O" RIS SMILES CACTVS 3.341 "OC(Cc1cccnc1)([P](O)(O)=O)[P](O)(O)=O" RIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O" RIS SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O" RIS InChI InChI 1.03 "InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)" RIS InChIKey InChI 1.03 IIDJRNMFWXDHID-UHFFFAOYSA-N # # 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 RIS "SYSTEMATIC NAME" ACDLabs 10.04 "(1-hydroxy-2-pyridin-3-ylethane-1,1-diyl)bis(phosphonic acid)" RIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-hydroxy-1-phosphono-2-pyridin-3-yl-ethyl)phosphonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RIS "Create component" 2003-12-17 RCSB RIS "Modify descriptor" 2011-06-04 RCSB RIS "Modify synonyms" 2017-09-22 RCSB RIS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RIS _pdbx_chem_comp_synonyms.name Risedronate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##