data_11P # _chem_comp.id 11P _chem_comp.name "[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methylene]bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-18 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 309.150 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11P _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2RAH _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 11P O5 O5 O 0 1 N N N 16.153 -32.730 28.022 3.487 -0.520 -0.634 O5 11P 1 11P O6 O6 O 0 1 N N N 17.424 -34.096 26.301 2.562 0.971 1.181 O6 11P 2 11P O7 O7 O 0 1 N N N 16.014 -35.184 28.093 2.682 1.929 -1.151 O7 11P 3 11P O8 O8 O 0 1 N N N 15.023 -36.764 26.177 0.715 -1.020 2.056 O8 11P 4 11P P4 P4 P 0 1 N N N 16.189 -33.990 27.181 2.418 0.621 -0.250 P4 11P 5 11P C1 C1 C 0 1 N N N 14.790 -34.149 26.034 0.731 0.002 -0.558 C1 11P 6 11P O2 O2 O 0 1 N N N 13.705 -34.304 26.781 0.614 -0.402 -1.923 O2 11P 7 11P P1 P1 P 0 1 N N N 15.075 -35.694 25.113 0.399 -1.423 0.529 P1 11P 8 11P O10 O10 O 0 1 N N N 14.014 -35.796 24.040 1.261 -2.559 0.131 O10 11P 9 11P O9 O9 O 0 1 N N N 16.449 -35.586 24.469 -1.147 -1.851 0.397 O9 11P 10 11P C3 C3 C 0 1 N N R 14.424 -32.992 25.089 -0.281 1.112 -0.266 C3 11P 11 11P C16 C16 C 0 1 N N N 15.344 -32.795 23.876 -0.213 1.522 1.221 C16 11P 12 11P C17 C17 C 0 1 N N N 15.296 -31.310 23.525 -1.686 1.852 1.543 C17 11P 13 11P C23 C23 C 0 1 Y N N 14.829 -30.687 24.821 -2.497 1.032 0.568 C23 11P 14 11P C26 C26 C 0 1 Y N N 14.861 -29.342 25.175 -3.835 0.669 0.562 C26 11P 15 11P C29 C29 C 0 1 Y N N 14.373 -29.009 26.438 -4.317 -0.103 -0.478 C29 11P 16 11P N25 N25 N 0 1 Y N N 13.898 -29.949 27.279 -3.520 -0.492 -1.454 N25 11P 17 11P C28 C28 C 0 1 Y N N 13.867 -31.252 26.945 -2.243 -0.165 -1.480 C28 11P 18 11P C27 C27 C 0 1 Y N N 14.344 -31.633 25.692 -1.690 0.605 -0.474 C27 11P 19 11P HO5 HO5 H 0 1 N N N 16.145 -32.963 28.943 4.407 -0.259 -0.495 HO5 11P 20 11P HO7 HO7 H 0 1 N N N 15.977 -35.978 27.573 2.681 1.758 -2.103 HO7 11P 21 11P HO8 HO8 H 0 1 N N N 15.012 -37.620 25.765 0.561 -1.732 2.691 HO8 11P 22 11P HO2 HO2 H 0 1 N N N 13.953 -34.341 27.697 0.778 0.307 -2.559 HO2 11P 23 11P HO9 HO9 H 0 1 N N N 16.355 -35.563 23.524 -1.766 -1.213 0.778 HO9 11P 24 11P H3 H3 H 0 1 N N N 13.429 -33.359 24.798 -0.091 1.974 -0.906 H3 11P 25 11P H161 1H16 H 0 0 N N N 14.994 -33.401 23.027 0.142 0.693 1.835 H161 11P 26 11P H162 2H16 H 0 0 N N N 16.372 -33.113 24.105 0.421 2.398 1.353 H162 11P 27 11P H171 1H17 H 0 0 N N N 16.281 -30.929 23.217 -1.923 1.564 2.568 H171 11P 28 11P H172 2H17 H 0 0 N N N 14.642 -31.084 22.670 -1.877 2.915 1.395 H172 11P 29 11P H26 H26 H 0 1 N N N 15.246 -28.590 24.502 -4.491 0.985 1.359 H26 11P 30 11P H29 H29 H 0 1 N N N 14.376 -27.975 26.749 -5.358 -0.391 -0.492 H29 11P 31 11P H28 H28 H 0 1 N N N 13.480 -31.988 27.634 -1.622 -0.503 -2.296 H28 11P 32 # 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 11P C17 C16 SING N N 1 11P C17 C23 SING N N 2 11P C16 C3 SING N N 3 11P O10 P1 DOUB N N 4 11P O9 P1 SING N N 5 11P C23 C26 DOUB Y N 6 11P C23 C27 SING Y N 7 11P C3 C27 SING N N 8 11P C3 C1 SING N N 9 11P P1 C1 SING N N 10 11P P1 O8 SING N N 11 11P C26 C29 SING Y N 12 11P C27 C28 DOUB Y N 13 11P C1 O2 SING N N 14 11P C1 P4 SING N N 15 11P O6 P4 DOUB N N 16 11P C29 N25 DOUB Y N 17 11P C28 N25 SING Y N 18 11P P4 O5 SING N N 19 11P P4 O7 SING N N 20 11P O5 HO5 SING N N 21 11P O7 HO7 SING N N 22 11P O8 HO8 SING N N 23 11P O2 HO2 SING N N 24 11P O9 HO9 SING N N 25 11P C3 H3 SING N N 26 11P C16 H161 SING N N 27 11P C16 H162 SING N N 28 11P C17 H171 SING N N 29 11P C17 H172 SING N N 30 11P C26 H26 SING N N 31 11P C29 H29 SING N N 32 11P C28 H28 SING N N 33 # 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 11P SMILES ACDLabs 10.04 "O=P(O)(O)C(O)(C2c1c(ccnc1)CC2)P(=O)(O)O" 11P SMILES_CANONICAL CACTVS 3.341 "OC([C@@H]1CCc2ccncc12)([P](O)(O)=O)[P](O)(O)=O" 11P SMILES CACTVS 3.341 "OC([CH]1CCc2ccncc12)([P](O)(O)=O)[P](O)(O)=O" 11P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cncc2c1CC[C@H]2C(O)(P(=O)(O)O)P(=O)(O)O" 11P SMILES "OpenEye OEToolkits" 1.5.0 "c1cncc2c1CCC2C(O)(P(=O)(O)O)P(=O)(O)O" 11P InChI InChI 1.03 "InChI=1S/C9H13NO7P2/c11-9(18(12,13)14,19(15,16)17)8-2-1-6-3-4-10-5-7(6)8/h3-5,8,11H,1-2H2,(H2,12,13,14)(H2,15,16,17)/t8-/m1/s1" 11P InChIKey InChI 1.03 WBALRBOBYFLYPZ-MRVPVSSYSA-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 11P "SYSTEMATIC NAME" ACDLabs 10.04 "[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methanediyl]bis(phosphonic acid)" 11P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-hydroxy-phosphono-methyl]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 11P "Create component" 2007-09-18 RCSB 11P "Modify aromatic_flag" 2011-06-04 RCSB 11P "Modify descriptor" 2011-06-04 RCSB #