data_BFQ # _chem_comp.id BFQ _chem_comp.name IBANDRONATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H23 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-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 319.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BFQ _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 2F94 _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 BFQ P1 P1 P 0 1 N N N 15.492 75.729 24.586 -2.325 1.266 -0.586 P1 BFQ 1 BFQ O2 O2 O 0 1 N N N 16.877 75.601 24.048 -1.157 1.186 -1.691 O2 BFQ 2 BFQ O3 O3 O 0 1 N N N 15.181 74.555 25.579 -2.332 2.731 0.082 O3 BFQ 3 BFQ O5 O5 O 0 1 N N N 14.375 75.669 23.460 -3.633 1.012 -1.231 O5 BFQ 4 BFQ C7 C7 C 0 1 N N N 15.246 77.284 25.504 -2.029 0.012 0.703 C7 BFQ 5 BFQ P8 P8 P 0 1 N N N 16.515 77.395 26.823 -2.021 -1.647 -0.054 P8 BFQ 6 BFQ O9 O9 O 0 1 N N N 17.920 77.327 26.352 -3.376 -1.966 -0.556 O9 BFQ 7 BFQ O10 O10 O 0 1 N N N 16.153 78.736 27.604 -0.974 -1.674 -1.277 O10 BFQ 8 BFQ O12 O12 O 0 1 N N N 16.166 76.203 27.818 -1.587 -2.737 1.048 O12 BFQ 9 BFQ O14 O14 O 0 1 N N N 13.952 77.286 26.105 -3.065 0.083 1.684 O14 BFQ 10 BFQ C16 C16 C 0 1 N N N 15.380 78.504 24.538 -0.677 0.275 1.369 C16 BFQ 11 BFQ C19 C19 C 0 1 N N N 14.131 79.474 24.599 0.419 0.314 0.302 C19 BFQ 12 BFQ N22 N22 N 0 1 N N S 14.182 80.568 25.615 1.732 0.427 0.952 N22 BFQ 13 BFQ C23 C23 C 0 1 N N N 15.494 81.228 25.741 2.740 0.217 -0.095 C23 BFQ 14 BFQ C26 C26 C 0 1 N N N 15.486 82.684 25.218 4.121 0.073 0.549 C26 BFQ 15 BFQ C29 C29 C 0 1 N N N 16.728 82.806 24.304 5.172 -0.147 -0.542 C29 BFQ 16 BFQ C32 C32 C 0 1 N N N 17.097 84.252 23.978 6.552 -0.290 0.102 C32 BFQ 17 BFQ C35 C35 C 0 1 N N N 18.210 84.231 22.898 7.603 -0.510 -0.988 C35 BFQ 18 BFQ C39 C39 C 0 1 N N N 13.663 80.156 26.925 1.865 1.822 1.392 C39 BFQ 19 BFQ HO2 HO2 H 0 1 N N N 16.847 75.574 23.099 -1.351 1.864 -2.353 HO2 BFQ 20 BFQ HO3 HO3 H 0 1 N N N 15.118 73.739 25.096 -1.464 2.856 0.490 HO3 BFQ 21 BFQ HO10 HO10 H 0 0 N N N 16.081 78.552 28.533 -1.001 -2.566 -1.648 HO10 BFQ 22 BFQ HO12 HO12 H 0 0 N N N 16.096 75.392 27.329 -0.671 -2.542 1.289 HO12 BFQ 23 BFQ HO14 HO14 H 0 0 N N N 14.042 77.286 27.051 -3.035 0.974 2.059 HO14 BFQ 24 BFQ H161 1H16 H 0 0 N N N 15.447 78.111 23.513 -0.462 -0.522 2.082 H161 BFQ 25 BFQ H162 2H16 H 0 0 N N N 16.277 79.075 24.822 -0.709 1.230 1.892 H162 BFQ 26 BFQ H191 1H19 H 0 0 N N N 13.281 78.840 24.892 0.261 1.173 -0.349 H191 BFQ 27 BFQ H192 2H19 H 0 0 N N N 14.043 79.952 23.612 0.384 -0.601 -0.289 H192 BFQ 28 BFQ H231 1H23 H 0 0 N N N 16.212 80.660 25.132 2.743 1.069 -0.774 H231 BFQ 29 BFQ H232 2H23 H 0 0 N N N 15.774 81.243 26.805 2.503 -0.690 -0.651 H232 BFQ 30 BFQ H261 1H26 H 0 0 N N N 15.518 83.411 26.043 4.118 -0.780 1.228 H261 BFQ 31 BFQ H262 2H26 H 0 0 N N N 14.565 82.891 24.654 4.359 0.980 1.105 H262 BFQ 32 BFQ H291 1H29 H 0 0 N N N 16.487 82.306 23.354 5.174 0.706 -1.221 H291 BFQ 33 BFQ H292 2H29 H 0 0 N N N 17.581 82.341 24.819 4.934 -1.053 -1.098 H292 BFQ 34 BFQ H321 1H32 H 0 0 N N N 17.453 84.768 24.882 6.550 -1.143 0.781 H321 BFQ 35 BFQ H322 2H32 H 0 0 N N N 16.215 84.788 23.598 6.790 0.617 0.658 H322 BFQ 36 BFQ H351 1H35 H 0 0 N N N 18.825 83.328 23.023 8.586 -0.612 -0.530 H351 BFQ 37 BFQ H352 2H35 H 0 0 N N N 18.843 85.124 23.007 7.365 -1.417 -1.545 H352 BFQ 38 BFQ H353 3H35 H 0 0 N N N 17.751 84.226 21.898 7.605 0.343 -1.667 H353 BFQ 39 BFQ H391 1H39 H 0 0 N N N 13.144 79.191 26.827 1.134 2.029 2.173 H391 BFQ 40 BFQ H392 2H39 H 0 0 N N N 12.958 80.915 27.295 2.870 1.985 1.783 H392 BFQ 41 BFQ H393 3H39 H 0 0 N N N 14.497 80.053 27.635 1.692 2.489 0.547 H393 BFQ 42 # # 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 BFQ P1 O2 SING N N 1 BFQ P1 O3 SING N N 2 BFQ P1 O5 DOUB N N 3 BFQ P1 C7 SING N N 4 BFQ O2 HO2 SING N N 5 BFQ O3 HO3 SING N N 6 BFQ C7 P8 SING N N 7 BFQ C7 O14 SING N N 8 BFQ C7 C16 SING N N 9 BFQ P8 O9 DOUB N N 10 BFQ P8 O10 SING N N 11 BFQ P8 O12 SING N N 12 BFQ O10 HO10 SING N N 13 BFQ O12 HO12 SING N N 14 BFQ O14 HO14 SING N N 15 BFQ C16 C19 SING N N 16 BFQ C16 H161 SING N N 17 BFQ C16 H162 SING N N 18 BFQ C19 N22 SING N N 19 BFQ C19 H191 SING N N 20 BFQ C19 H192 SING N N 21 BFQ N22 C23 SING N N 22 BFQ N22 C39 SING N N 23 BFQ C23 C26 SING N N 24 BFQ C23 H231 SING N N 25 BFQ C23 H232 SING N N 26 BFQ C26 C29 SING N N 27 BFQ C26 H261 SING N N 28 BFQ C26 H262 SING N N 29 BFQ C29 C32 SING N N 30 BFQ C29 H291 SING N N 31 BFQ C29 H292 SING N N 32 BFQ C32 C35 SING N N 33 BFQ C32 H321 SING N N 34 BFQ C32 H322 SING N N 35 BFQ C35 H351 SING N N 36 BFQ C35 H352 SING N N 37 BFQ C35 H353 SING N N 38 BFQ C39 H391 SING N N 39 BFQ C39 H392 SING N N 40 BFQ C39 H393 SING N N 41 # # 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 BFQ SMILES ACDLabs 10.04 "O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O" BFQ SMILES_CANONICAL CACTVS 3.341 "CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O" BFQ SMILES CACTVS 3.341 "CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O" BFQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC[N@](C)CCC(O)(P(=O)(O)O)P(=O)(O)O" BFQ SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O" BFQ InChI InChI 1.03 "InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)" BFQ InChIKey InChI 1.03 MPBVHIBUJCELCL-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 BFQ "SYSTEMATIC NAME" ACDLabs 10.04 "{1-hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid)" BFQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-hydroxy-3-(methyl-pentyl-amino)-1-phosphono-propyl]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 BFQ "Create component" 2006-01-11 RCSB BFQ "Modify descriptor" 2011-06-04 RCSB BFQ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BFQ _pdbx_chem_comp_synonyms.name "[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##