data_212 # _chem_comp.id 212 _chem_comp.name ALENDRONATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H13 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-11 _chem_comp.pdbx_modified_date 2021-03-01 _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 249.096 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 212 _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 ? _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 212 O2 O2 O 0 1 N N N 17.116 75.779 24.539 1.409 2.059 0.479 O2 212 1 212 C7 C7 C 0 1 N N N 15.430 77.310 26.027 -0.178 -0.254 0.407 C7 212 2 212 O3 O3 O 0 1 N N N 15.299 74.564 25.947 -0.132 1.687 -1.619 O3 212 3 212 C16 C16 C 0 1 N N N 15.479 78.525 25.043 0.940 -1.047 -0.273 C16 212 4 212 C19 C19 C 0 1 N N N 15.579 79.960 25.635 2.297 -0.526 0.203 C19 212 5 212 O5 O5 O 0 1 N N N 14.574 75.753 23.892 -1.101 2.278 0.636 O5 212 6 212 C22 C22 C 0 1 N N N 14.189 80.568 25.990 3.415 -1.319 -0.477 C22 212 7 212 P1 P1 P 0 1 N N N 15.703 75.803 25.032 -0.020 1.511 -0.023 P1 212 8 212 O9 O9 O 0 1 N N N 18.102 77.453 26.898 -1.899 -0.713 -1.628 O9 212 9 212 P8 P8 P 0 1 N N N 16.679 77.339 27.361 -1.796 -0.874 -0.160 P8 212 10 212 O10 O10 O 0 1 N N N 16.207 78.503 28.345 -1.936 -2.433 0.219 O10 212 11 212 O12 O12 O 0 1 N N N 16.398 76.025 28.242 -2.972 -0.040 0.556 O12 212 12 212 O14 O14 O 0 1 N N N 14.128 77.239 26.624 -0.078 -0.410 1.824 O14 212 13 212 N25 N25 N 0 1 N N N 13.737 80.046 27.298 4.718 -0.819 -0.020 N25 212 14 212 HO2 HO2 H 0 1 N N N 17.120 75.774 23.589 1.452 2.993 0.232 HO2 212 15 212 HO3 HO3 H 0 1 N N N 15.219 73.785 25.409 0.589 1.172 -2.008 HO3 212 16 212 H161 1H16 H 0 0 N N N 14.503 78.506 24.536 0.864 -0.928 -1.354 H161 212 17 212 H162 2H16 H 0 0 N N N 16.371 78.383 24.415 0.845 -2.102 -0.016 H162 212 18 212 H191 1H19 H 0 0 N N N 16.037 80.604 24.870 2.373 -0.645 1.284 H191 212 19 212 H192 2H19 H 0 0 N N N 16.182 79.914 26.554 2.392 0.529 -0.054 H192 212 20 212 H221 1H22 H 0 0 N N N 13.460 80.290 25.215 3.339 -1.200 -1.558 H221 212 21 212 H222 2H22 H 0 0 N N N 14.272 81.664 26.043 3.320 -2.374 -0.221 H222 212 22 212 HO10 HO10 H 0 0 N N N 16.113 78.156 29.224 -1.863 -2.494 1.181 HO10 212 23 212 HO12 HO12 H 0 0 N N N 16.343 75.267 27.672 -3.808 -0.399 0.229 HO12 212 24 212 HO14 HO14 H 0 0 N N N 14.213 77.223 27.570 -0.167 -1.355 2.008 HO14 212 25 212 H251 1H25 H 0 0 N N N 14.413 80.274 27.999 4.786 -1.042 0.961 H251 212 26 212 H252 2H25 H 0 0 N N N 13.635 79.053 27.244 5.421 -1.368 -0.492 H252 212 27 # # 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 212 O2 P1 SING N N 1 212 O2 HO2 SING N N 2 212 C7 C16 SING N N 3 212 C7 P1 SING N N 4 212 C7 P8 SING N N 5 212 C7 O14 SING N N 6 212 O3 P1 SING N N 7 212 O3 HO3 SING N N 8 212 C16 C19 SING N N 9 212 C16 H161 SING N N 10 212 C16 H162 SING N N 11 212 C19 C22 SING N N 12 212 C19 H191 SING N N 13 212 C19 H192 SING N N 14 212 O5 P1 DOUB N N 15 212 C22 N25 SING N N 16 212 C22 H221 SING N N 17 212 C22 H222 SING N N 18 212 O9 P8 DOUB N N 19 212 P8 O10 SING N N 20 212 P8 O12 SING N N 21 212 O10 HO10 SING N N 22 212 O12 HO12 SING N N 23 212 O14 HO14 SING N N 24 212 N25 H251 SING N N 25 212 N25 H252 SING N N 26 # # 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 212 SMILES ACDLabs 10.04 "O=P(O)(O)C(O)(CCCN)P(=O)(O)O" 212 SMILES_CANONICAL CACTVS 3.341 "NCCCC(O)([P](O)(O)=O)[P](O)(O)=O" 212 SMILES CACTVS 3.341 "NCCCC(O)([P](O)(O)=O)[P](O)(O)=O" 212 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN" 212 SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN" 212 InChI InChI 1.03 "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)" 212 InChIKey InChI 1.03 OGSPWJRAVKPPFI-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 212 "SYSTEMATIC NAME" ACDLabs 10.04 "(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)" 212 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-amino-1-hydroxy-1-phosphono-butyl)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 212 "Create component" 2006-01-11 RCSB 212 "Modify descriptor" 2011-06-04 RCSB 212 "Initial release" 2015-12-09 RCSB 212 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 212 _pdbx_chem_comp_synonyms.name "(4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##