data_RSX # _chem_comp.id RSX _chem_comp.name "(4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 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 2008-04-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 285.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RSX _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 3CP6 _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 RSX O1 O1 O 0 1 N N N 15.834 36.944 -9.003 2.708 0.371 1.332 O1 RSX 1 RSX P1 P1 P 0 1 N N N 16.137 35.917 -7.989 2.123 0.823 0.050 P1 RSX 2 RSX O3 O3 O 0 1 N N N 15.190 35.879 -6.819 2.122 2.433 -0.000 O3 RSX 3 RSX O2 O2 O 0 1 N N N 17.543 36.046 -7.474 2.998 0.249 -1.172 O2 RSX 4 RSX C3 C3 C 0 1 N N N 16.005 34.289 -8.816 0.412 0.210 -0.086 C3 RSX 5 RSX P2 P2 P 0 1 N N N 17.271 34.129 -10.099 0.366 -1.586 0.221 P2 RSX 6 RSX O5 O5 O 0 1 N N N 18.700 34.127 -9.557 1.194 -2.350 -0.929 O5 RSX 7 RSX O4 O4 O 0 1 N N N 17.180 35.291 -11.089 0.971 -1.876 1.541 O4 RSX 8 RSX O6 O6 O 0 1 N N N 16.934 32.917 -10.995 -1.162 -2.094 0.209 O6 RSX 9 RSX C4 C4 C 0 1 N N N 14.607 34.140 -9.457 -0.152 0.522 -1.490 C4 RSX 10 RSX C5 C5 C 0 1 N N R 14.133 32.734 -9.149 -1.648 0.863 -1.224 C5 RSX 11 RSX C2 C2 C 0 1 N N N 16.108 33.180 -7.757 -0.495 0.943 0.923 C2 RSX 12 RSX C1 C1 C 0 1 N N S 14.775 32.416 -7.810 -1.558 1.668 0.086 C1 RSX 13 RSX C9 C9 C 0 1 N N N 14.910 30.909 -7.525 -2.887 1.767 0.804 C9 RSX 14 RSX C8 C8 C 0 1 N N N 15.338 30.051 -8.720 -3.521 0.385 0.970 C8 RSX 15 RSX C7 C7 C 0 1 N N N 14.599 30.387 -9.983 -3.670 -0.243 -0.420 C7 RSX 16 RSX N1 N1 N 0 1 N N N 14.593 31.828 -10.192 -2.336 -0.414 -1.001 N1 RSX 17 RSX HO3 HO3 H 0 1 N N N 15.687 35.871 -6.009 3.001 2.829 0.068 HO3 RSX 18 RSX HO2 HO2 H 0 1 N N N 18.148 36.073 -8.206 2.672 0.507 -2.045 HO2 RSX 19 RSX HO5 HO5 H 0 1 N N N 19.314 34.127 -10.282 0.853 -2.204 -1.822 HO5 RSX 20 RSX HO6 HO6 H 0 1 N N N 16.865 33.200 -11.899 -1.263 -3.043 0.367 HO6 RSX 21 RSX H4 H4 H 0 1 N N N 13.911 34.880 -9.035 0.363 1.377 -1.928 H4 RSX 22 RSX H4A H4A H 0 1 N N N 14.651 34.312 -10.543 -0.068 -0.350 -2.138 H4A RSX 23 RSX H5 H5 H 0 1 N N N 13.038 32.634 -9.110 -2.092 1.442 -2.034 H5 RSX 24 RSX H2 H2 H 0 1 N N N 16.949 32.507 -7.981 -0.970 0.225 1.591 H2 RSX 25 RSX H2A H2A H 0 1 N N N 16.291 33.598 -6.756 0.088 1.662 1.497 H2A RSX 26 RSX H1 H1 H 0 1 N N N 14.119 32.752 -6.993 -1.208 2.676 -0.138 H1 RSX 27 RSX H9 H9 H 0 1 N N N 15.670 30.787 -6.740 -2.730 2.211 1.787 H9 RSX 28 RSX H9A H9A H 0 1 N N N 13.907 30.559 -7.240 -3.559 2.402 0.227 H9A RSX 29 RSX H8 H8 H 0 1 N N N 16.412 30.215 -8.895 -2.880 -0.242 1.591 H8 RSX 30 RSX H8A H8A H 0 1 N N N 15.108 29.004 -8.473 -4.501 0.484 1.437 H8A RSX 31 RSX H7 H7 H 0 1 N N N 15.096 29.899 -10.835 -4.158 -1.214 -0.332 H7 RSX 32 RSX H7A H7A H 0 1 N N N 13.562 30.031 -9.899 -4.267 0.410 -1.055 H7A RSX 33 RSX HN1 HN1 H 0 1 N N N 13.992 31.987 -10.976 -2.379 -0.955 -1.852 HN1 RSX 34 # 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 RSX O1 P1 DOUB N N 1 RSX C3 P1 SING N N 2 RSX P1 O2 SING N N 3 RSX P1 O3 SING N N 4 RSX O3 HO3 SING N N 5 RSX O2 HO2 SING N N 6 RSX P2 C3 SING N N 7 RSX C4 C3 SING N N 8 RSX C3 C2 SING N N 9 RSX O4 P2 DOUB N N 10 RSX O6 P2 SING N N 11 RSX P2 O5 SING N N 12 RSX O5 HO5 SING N N 13 RSX O6 HO6 SING N N 14 RSX C4 C5 SING N N 15 RSX C4 H4 SING N N 16 RSX C4 H4A SING N N 17 RSX N1 C5 SING N N 18 RSX C5 C1 SING N N 19 RSX C5 H5 SING N N 20 RSX C1 C2 SING N N 21 RSX C2 H2 SING N N 22 RSX C2 H2A SING N N 23 RSX C1 C9 SING N N 24 RSX C1 H1 SING N N 25 RSX C8 C9 SING N N 26 RSX C9 H9 SING N N 27 RSX C9 H9A SING N N 28 RSX C7 C8 SING N N 29 RSX C8 H8 SING N N 30 RSX C8 H8A SING N N 31 RSX N1 C7 SING N N 32 RSX C7 H7 SING N N 33 RSX C7 H7A SING N N 34 RSX N1 HN1 SING N N 35 # 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 RSX SMILES ACDLabs 10.04 "O=P(O)(O)C2(CC1C(NCCC1)C2)P(=O)(O)O" RSX SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)C1(C[C@@H]2CCCN[C@@H]2C1)[P](O)(O)=O" RSX SMILES CACTVS 3.341 "O[P](O)(=O)C1(C[CH]2CCCN[CH]2C1)[P](O)(O)=O" RSX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@H]2CC(C[C@H]2NC1)(P(=O)(O)O)P(=O)(O)O" RSX SMILES "OpenEye OEToolkits" 1.5.0 "C1CC2CC(CC2NC1)(P(=O)(O)O)P(=O)(O)O" RSX InChI InChI 1.03 "InChI=1S/C8H17NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h6-7,9H,1-5H2,(H2,10,11,12)(H2,13,14,15)/t6-,7+/m0/s1" RSX InChIKey InChI 1.03 JWOKHNWVYMHFTC-NKWVEPMBSA-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 RSX "SYSTEMATIC NAME" ACDLabs 10.04 "(4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)" RSX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4aS,7aR)-6-phosphono-1,2,3,4,4a,5,7,7a-octahydrocyclopenta[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 RSX "Create component" 2008-04-03 RCSB RSX "Modify descriptor" 2011-06-04 RCSB #