data_UNV # _chem_comp.id UNV _chem_comp.name "6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-20 _chem_comp.pdbx_modified_date 2011-06-24 _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 279.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UNV _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 3S4J _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 UNV N1 N1 N 0 1 Y N N 13.398 31.585 -9.829 -3.004 -0.423 -1.365 N1 UNV 1 UNV C2 C2 C 0 1 Y N N 15.199 30.578 -8.042 -3.097 -0.440 1.363 C2 UNV 2 UNV C3 C3 C 0 1 Y N N 15.045 31.905 -8.229 -1.882 -0.497 0.694 C3 UNV 3 UNV C4 C4 C 0 1 Y N N 14.407 29.729 -8.758 -4.262 -0.374 0.616 C4 UNV 4 UNV C5 C5 C 0 1 Y N N 13.502 30.234 -9.652 -4.174 -0.368 -0.763 C5 UNV 5 UNV C6 C6 C 0 1 Y N N 14.179 32.387 -9.079 -1.869 -0.487 -0.687 C6 UNV 6 UNV C7 C7 C 0 1 N N N 15.869 32.978 -7.564 -0.468 -0.573 1.224 C7 UNV 7 UNV C10 C10 C 0 1 N N N 14.221 33.889 -9.171 -0.439 -0.557 -1.182 C10 UNV 8 UNV P11 P11 P 0 1 N N N 15.647 35.788 -7.623 0.760 1.623 0.049 P11 UNV 9 UNV C14 C14 C 0 1 N N N 15.603 34.176 -8.513 0.430 -0.170 0.034 C14 UNV 10 UNV P17 P17 P 0 1 N N N 16.839 34.141 -9.844 1.987 -1.118 0.046 P17 UNV 11 UNV O18 O18 O 0 1 N N N 17.027 35.841 -6.987 1.335 2.075 -1.385 O18 UNV 12 UNV O19 O19 O 0 1 N N N 14.533 35.724 -6.616 -0.606 2.418 0.356 O19 UNV 13 UNV O20 O20 O 0 1 N N N 15.444 36.831 -8.703 1.757 1.931 1.099 O20 UNV 14 UNV O21 O21 O 0 1 N N N 16.554 32.861 -10.604 1.659 -2.685 0.219 O21 UNV 15 UNV O22 O22 O 0 1 N N N 18.179 34.141 -9.142 2.769 -0.883 -1.341 O22 UNV 16 UNV O23 O23 O 0 1 N N N 16.582 35.395 -10.658 2.832 -0.664 1.173 O23 UNV 17 UNV H2 H2 H 0 1 N N N 15.930 30.198 -7.344 -3.133 -0.447 2.442 H2 UNV 18 UNV H4 H4 H 0 1 N N N 14.494 28.661 -8.620 -5.224 -0.329 1.104 H4 UNV 19 UNV H5 H5 H 0 1 N N N 12.870 29.565 -10.217 -5.076 -0.317 -1.355 H5 UNV 20 UNV H7 H7 H 0 1 N N N 15.545 33.178 -6.532 -0.335 0.124 2.051 H7 UNV 21 UNV H7A H7A H 0 1 N N N 16.936 32.715 -7.507 -0.238 -1.589 1.546 H7A UNV 22 UNV H10 H10 H 0 1 N N N 14.164 34.250 -10.208 -0.201 -1.569 -1.509 H10 UNV 23 UNV H10A H10A H 0 0 N N N 13.390 34.368 -8.633 -0.285 0.150 -1.997 H10A UNV 24 UNV HO18 HO18 H 0 0 N N N 17.534 36.537 -7.388 0.733 1.902 -2.122 HO18 UNV 25 UNV HO19 HO19 H 0 0 N N N 13.870 36.369 -6.835 -0.504 3.379 0.379 HO19 UNV 26 UNV HO21 HO21 H 0 0 N N N 16.256 33.073 -11.481 1.107 -3.052 -0.486 HO21 UNV 27 UNV HO22 HO22 H 0 0 N N N 18.640 34.948 -9.338 3.609 -1.359 -1.404 HO22 UNV 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 UNV N1 C5 DOUB Y N 1 UNV N1 C6 SING Y N 2 UNV C4 C2 DOUB Y N 3 UNV C3 C2 SING Y N 4 UNV C2 H2 SING N N 5 UNV C6 C3 DOUB Y N 6 UNV C3 C7 SING N N 7 UNV C5 C4 SING Y N 8 UNV C4 H4 SING N N 9 UNV C5 H5 SING N N 10 UNV C10 C6 SING N N 11 UNV C14 C7 SING N N 12 UNV C7 H7 SING N N 13 UNV C7 H7A SING N N 14 UNV C10 C14 SING N N 15 UNV C10 H10 SING N N 16 UNV C10 H10A SING N N 17 UNV O20 P11 DOUB N N 18 UNV C14 P11 SING N N 19 UNV P11 O18 SING N N 20 UNV P11 O19 SING N N 21 UNV P17 C14 SING N N 22 UNV O23 P17 DOUB N N 23 UNV O21 P17 SING N N 24 UNV P17 O22 SING N N 25 UNV O18 HO18 SING N N 26 UNV O19 HO19 SING N N 27 UNV O21 HO21 SING N N 28 UNV O22 HO22 SING N N 29 # 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 UNV SMILES ACDLabs 12.01 "O=P(O)(O)C2(Cc1cccnc1C2)P(=O)(O)O" UNV SMILES_CANONICAL CACTVS 3.370 "O[P](O)(=O)C1(Cc2cccnc2C1)[P](O)(O)=O" UNV SMILES CACTVS 3.370 "O[P](O)(=O)C1(Cc2cccnc2C1)[P](O)(O)=O" UNV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc2c(nc1)CC(C2)(P(=O)(O)O)P(=O)(O)O" UNV SMILES "OpenEye OEToolkits" 1.7.2 "c1cc2c(nc1)CC(C2)(P(=O)(O)O)P(=O)(O)O" UNV InChI InChI 1.03 "InChI=1S/C8H11NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h1-3H,4-5H2,(H2,10,11,12)(H2,13,14,15)" UNV InChIKey InChI 1.03 BKUBDCZNHKIXPI-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 UNV "SYSTEMATIC NAME" ACDLabs 12.01 "6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)" UNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(6-phosphono-5,7-dihydrocyclopenta[b]pyridin-6-yl)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 UNV "Create component" 2011-05-20 RCSB UNV "Modify aromatic_flag" 2011-06-04 RCSB UNV "Modify descriptor" 2011-06-04 RCSB #