data_Q08 # _chem_comp.id Q08 _chem_comp.name "[(1R)-1-amino-2-propylpentyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H20 N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-29 _chem_comp.pdbx_modified_date 2015-03-20 _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 209.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q08 _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 4U1B _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 Q08 O2 O1 O 0 1 N N N 21.814 -2.207 12.146 1.247 1.381 -1.131 O2 Q08 1 Q08 P P1 P 0 1 N N N 21.233 -2.655 10.892 -0.061 1.412 -0.192 P Q08 2 Q08 O O2 O 0 1 N N N 19.699 -3.112 10.874 -0.163 2.843 0.539 O Q08 3 Q08 O1 O3 O 0 1 N N N 21.316 -1.296 10.101 -1.268 1.194 -1.020 O1 Q08 4 Q08 C7 C1 C 0 1 N N R 22.308 -3.734 9.860 0.061 0.095 1.063 C7 Q08 5 Q08 N N1 N 0 1 N N N 23.580 -2.923 9.433 -1.132 0.124 1.920 N Q08 6 Q08 C3 C2 C 0 1 N N N 22.289 -5.183 10.480 0.157 -1.264 0.368 C3 Q08 7 Q08 C4 C3 C 0 1 N N N 23.392 -6.154 9.967 -1.025 -1.433 -0.589 C4 Q08 8 Q08 C5 C4 C 0 1 N N N 23.283 -7.525 10.578 -2.332 -1.417 0.207 C5 Q08 9 Q08 C6 C5 C 0 1 N N N 23.739 -8.679 9.721 -3.503 -1.716 -0.730 C6 Q08 10 Q08 C2 C6 C 0 1 N N N 22.102 -5.368 12.033 1.466 -1.343 -0.420 C2 Q08 11 Q08 C1 C7 C 0 1 N N N 21.695 -6.747 12.658 2.648 -1.294 0.550 C1 Q08 12 Q08 C C8 C 0 1 N N N 20.811 -6.806 13.943 3.957 -1.252 -0.242 C Q08 13 Q08 H1 H1 H 0 1 N N N 22.042 -1.287 12.079 1.215 2.005 -1.869 H1 Q08 14 Q08 H2 H2 H 0 1 N N N 19.183 -2.472 10.397 0.596 3.053 1.100 H2 Q08 15 Q08 H3 H3 H 0 1 N N N 21.722 -3.828 8.934 0.950 0.256 1.673 H3 Q08 16 Q08 H4 H4 H 0 1 N N N 23.302 -2.033 9.071 -1.127 -0.646 2.573 H4 Q08 17 Q08 H5 H5 H 0 1 N N N 24.172 -2.789 10.228 -1.209 1.007 2.403 H5 Q08 18 Q08 H7 H7 H 0 1 N N N 21.365 -5.615 10.068 0.134 -2.057 1.116 H7 Q08 19 Q08 H8 H8 H 0 1 N N N 23.300 -6.246 8.875 -1.029 -0.615 -1.309 H8 Q08 20 Q08 H9 H9 H 0 1 N N N 24.377 -5.733 10.218 -0.933 -2.382 -1.117 H9 Q08 21 Q08 H10 H10 H 0 1 N N N 22.227 -7.695 10.833 -2.290 -2.174 0.989 H10 Q08 22 Q08 H11 H11 H 0 1 N N N 23.888 -7.531 11.497 -2.470 -0.435 0.659 H11 Q08 23 Q08 H12 H12 H 0 1 N N N 23.611 -9.621 10.275 -4.434 -1.705 -0.164 H12 Q08 24 Q08 H13 H13 H 0 1 N N N 23.139 -8.711 8.800 -3.545 -0.959 -1.513 H13 Q08 25 Q08 H14 H14 H 0 1 N N N 24.800 -8.547 9.463 -3.365 -2.698 -1.183 H14 Q08 26 Q08 H15 H15 H 0 1 N N N 23.061 -5.091 12.495 1.496 -2.276 -0.982 H15 Q08 27 Q08 H16 H16 H 0 1 N N N 21.327 -4.650 12.338 1.526 -0.501 -1.109 H16 Q08 28 Q08 H17 H17 H 0 1 N N N 21.152 -7.299 11.877 2.572 -0.403 1.172 H17 Q08 29 Q08 H18 H18 H 0 1 N N N 22.631 -7.274 12.895 2.636 -2.181 1.184 H18 Q08 30 Q08 H19 H19 H 0 1 N N N 20.637 -7.856 14.221 4.799 -1.217 0.449 H19 Q08 31 Q08 H20 H20 H 0 1 N N N 21.326 -6.289 14.766 4.033 -2.144 -0.864 H20 Q08 32 Q08 H21 H21 H 0 1 N N N 19.847 -6.314 13.747 3.969 -0.365 -0.876 H21 Q08 33 # 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 Q08 N C7 SING N N 1 Q08 C6 C5 SING N N 2 Q08 C7 C3 SING N N 3 Q08 C7 P SING N N 4 Q08 C4 C3 SING N N 5 Q08 C4 C5 SING N N 6 Q08 O1 P DOUB N N 7 Q08 C3 C2 SING N N 8 Q08 O P SING N N 9 Q08 P O2 SING N N 10 Q08 C2 C1 SING N N 11 Q08 C1 C SING N N 12 Q08 O2 H1 SING N N 13 Q08 O H2 SING N N 14 Q08 C7 H3 SING N N 15 Q08 N H4 SING N N 16 Q08 N H5 SING N N 17 Q08 C3 H7 SING N N 18 Q08 C4 H8 SING N N 19 Q08 C4 H9 SING N N 20 Q08 C5 H10 SING N N 21 Q08 C5 H11 SING N N 22 Q08 C6 H12 SING N N 23 Q08 C6 H13 SING N N 24 Q08 C6 H14 SING N N 25 Q08 C2 H15 SING N N 26 Q08 C2 H16 SING N N 27 Q08 C1 H17 SING N N 28 Q08 C1 H18 SING N N 29 Q08 C H19 SING N N 30 Q08 C H20 SING N N 31 Q08 C H21 SING N N 32 # 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 Q08 SMILES ACDLabs 12.01 "O=P(O)(O)C(N)C(CCC)CCC" Q08 InChI InChI 1.03 "InChI=1S/C8H20NO3P/c1-3-5-7(6-4-2)8(9)13(10,11)12/h7-8H,3-6,9H2,1-2H3,(H2,10,11,12)/t8-/m1/s1" Q08 InChIKey InChI 1.03 PERCJHHIZBJKQX-MRVPVSSYSA-N Q08 SMILES_CANONICAL CACTVS 3.385 "CCCC(CCC)[C@H](N)[P](O)(O)=O" Q08 SMILES CACTVS 3.385 "CCCC(CCC)[CH](N)[P](O)(O)=O" Q08 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCC(CCC)[C@H](N)P(=O)(O)O" Q08 SMILES "OpenEye OEToolkits" 1.9.2 "CCCC(CCC)C(N)P(=O)(O)O" # 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 Q08 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-amino-2-propylpentyl]phosphonic acid" Q08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1R)-1-azanyl-2-propyl-pentyl]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 Q08 "Create component" 2014-07-29 RCSB Q08 "Modify descriptor" 2014-09-05 RCSB Q08 "Initial release" 2015-03-25 RCSB #