data_Q06 # _chem_comp.id Q06 _chem_comp.name "[(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 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 2014-07-31 _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 207.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q06 _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 4U6C _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 Q06 O2 O1 O 0 1 N N N 21.272 -1.207 10.349 3.625 -0.792 0.122 O2 Q06 1 Q06 P P1 P 0 1 N N N 21.425 -2.461 11.031 2.055 -0.537 -0.129 P Q06 2 Q06 O O2 O 0 1 N N N 22.140 -2.230 12.416 1.783 -0.531 -1.584 O Q06 3 Q06 O1 O3 O 0 1 N N N 20.003 -3.049 11.197 1.203 -1.709 0.572 O1 Q06 4 Q06 C C1 C 0 1 N N R 22.287 -3.593 9.937 1.579 1.071 0.585 C Q06 5 Q06 N N1 N 0 1 N N N 23.613 -3.145 9.508 2.440 2.126 0.032 N Q06 6 Q06 C1 C2 C 0 1 N N N 22.115 -4.589 11.021 0.119 1.371 0.239 C1 Q06 7 Q06 C2 C3 C 0 1 N N N 23.341 -5.249 11.348 -0.777 0.272 0.815 C2 Q06 8 Q06 C3 C4 C 0 1 N N N 23.374 -6.438 10.497 -2.237 0.572 0.469 C3 Q06 9 Q06 C7 C5 C 0 1 N N N 22.058 -7.120 10.153 -3.172 -0.453 1.143 C7 Q06 10 Q06 C6 C6 C 0 1 N N N 22.469 -8.552 9.886 -4.301 -0.745 0.139 C6 Q06 11 Q06 C5 C7 C 0 1 N N N 23.725 -8.755 10.715 -4.012 0.112 -1.111 C5 Q06 12 Q06 C4 C8 C 0 1 N N N 24.050 -7.446 11.390 -2.487 0.374 -1.047 C4 Q06 13 Q06 H1 H1 H 0 1 N N N 21.636 -0.510 10.882 3.877 -0.808 1.055 H1 Q06 14 Q06 H3 H3 H 0 1 N N N 19.814 -3.167 12.121 1.404 -2.594 0.241 H3 Q06 15 Q06 H4 H4 H 0 1 N N N 21.627 -3.803 9.083 1.697 1.037 1.668 H4 Q06 16 Q06 H5 H5 H 0 1 N N N 24.018 -3.832 8.905 3.402 1.986 0.302 H5 Q06 17 Q06 H6 H6 H 0 1 N N N 23.529 -2.278 9.017 2.349 2.178 -0.971 H6 Q06 18 Q06 H8 H8 H 0 1 N N N 21.739 -4.075 11.918 -0.165 2.333 0.666 H8 Q06 19 Q06 H9 H9 H 0 1 N N N 24.200 -4.596 11.133 -0.492 -0.689 0.388 H9 Q06 20 Q06 H10 H10 H 0 1 N N N 23.354 -5.534 12.410 -0.660 0.238 1.898 H10 Q06 21 Q06 H11 H11 H 0 1 N N N 23.967 -6.264 9.587 -2.500 1.585 0.772 H11 Q06 22 Q06 H12 H12 H 0 1 N N N 21.352 -7.063 10.995 -2.624 -1.369 1.366 H12 Q06 23 Q06 H13 H13 H 0 1 N N N 21.601 -6.668 9.260 -3.587 -0.033 2.060 H13 Q06 24 Q06 H14 H14 H 0 1 N N N 21.678 -9.248 10.203 -4.301 -1.803 -0.125 H14 Q06 25 Q06 H15 H15 H 0 1 N N N 22.682 -8.701 8.817 -5.264 -0.468 0.568 H15 Q06 26 Q06 H16 H16 H 0 1 N N N 23.551 -9.533 11.473 -4.267 -0.437 -2.017 H16 Q06 27 Q06 H17 H17 H 0 1 N N N 24.558 -9.057 10.064 -4.562 1.051 -1.064 H17 Q06 28 Q06 H18 H18 H 0 1 N N N 25.136 -7.278 11.427 -2.226 1.275 -1.602 H18 Q06 29 Q06 H19 H19 H 0 1 N N N 23.638 -7.412 12.410 -1.931 -0.486 -1.421 H19 Q06 30 Q06 H2 H2 H 0 1 N N N 21.383 -5.343 10.696 0.002 1.405 -0.844 H2 Q06 31 # 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 Q06 O2 P SING N N 1 Q06 P O DOUB N N 2 Q06 P O1 SING N N 3 Q06 P C SING N N 4 Q06 C N SING N N 5 Q06 C C1 SING N N 6 Q06 C1 C2 SING N N 7 Q06 C2 C3 SING N N 8 Q06 C3 C7 SING N N 9 Q06 C3 C4 SING N N 10 Q06 C7 C6 SING N N 11 Q06 C6 C5 SING N N 12 Q06 C5 C4 SING N N 13 Q06 O2 H1 SING N N 14 Q06 O1 H3 SING N N 15 Q06 C H4 SING N N 16 Q06 N H5 SING N N 17 Q06 N H6 SING N N 18 Q06 C1 H8 SING N N 19 Q06 C2 H9 SING N N 20 Q06 C2 H10 SING N N 21 Q06 C3 H11 SING N N 22 Q06 C7 H12 SING N N 23 Q06 C7 H13 SING N N 24 Q06 C6 H14 SING N N 25 Q06 C6 H15 SING N N 26 Q06 C5 H16 SING N N 27 Q06 C5 H17 SING N N 28 Q06 C4 H18 SING N N 29 Q06 C4 H19 SING N N 30 Q06 C1 H2 SING N N 31 # 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 Q06 SMILES ACDLabs 12.01 "O=P(O)(O)C(N)CCC1CCCC1" Q06 InChI InChI 1.03 "InChI=1S/C8H18NO3P/c9-8(13(10,11)12)6-5-7-3-1-2-4-7/h7-8H,1-6,9H2,(H2,10,11,12)/t8-/m1/s1" Q06 InChIKey InChI 1.03 ZLDKOVICXZHRSD-MRVPVSSYSA-N Q06 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC1CCCC1)[P](O)(O)=O" Q06 SMILES CACTVS 3.385 "N[CH](CCC1CCCC1)[P](O)(O)=O" Q06 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCC(C1)CC[C@H](N)P(=O)(O)O" Q06 SMILES "OpenEye OEToolkits" 1.9.2 "C1CCC(C1)CCC(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 Q06 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid" Q06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1R)-1-azanyl-3-cyclopentyl-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 Q06 "Create component" 2014-07-31 RCSB Q06 "Modify descriptor" 2014-09-05 RCSB Q06 "Initial release" 2015-03-25 RCSB #