data_Q04 # _chem_comp.id Q04 _chem_comp.name "[(1R)-1-amino-2-cyclohexylethyl]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 2014-08-06 _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 Q04 _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 4U70 _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 Q04 O O1 O 0 1 N N N 20.545 -3.099 11.482 2.560 -0.003 -1.789 O Q04 1 Q04 P P1 P 0 1 N N N 21.905 -2.574 11.395 2.507 0.042 -0.180 P Q04 2 Q04 O1 O2 O 0 1 N N N 22.560 -2.142 12.766 3.570 -1.007 0.422 O1 Q04 3 Q04 O2 O3 O 0 1 N N N 21.901 -1.267 10.475 2.842 1.406 0.286 O2 Q04 4 Q04 C C1 C 0 1 N N R 23.056 -3.605 10.572 0.831 -0.398 0.385 C Q04 5 Q04 N N1 N 0 1 N N N 24.181 -2.931 10.035 0.818 -0.491 1.851 N Q04 6 Q04 C1 C2 C 0 1 N N N 23.478 -4.695 11.573 -0.159 0.677 -0.067 C1 Q04 7 Q04 C2 C3 C 0 1 N N N 23.874 -6.047 11.040 -1.582 0.242 0.289 C2 Q04 8 Q04 C7 C4 C 0 1 N N N 24.461 -6.609 12.346 -2.558 1.374 -0.037 C7 Q04 9 Q04 C6 C5 C 0 1 N N N 25.439 -7.623 11.756 -3.981 0.939 0.319 C6 Q04 10 Q04 C5 C6 C 0 1 N N N 24.621 -8.784 11.202 -4.352 -0.304 -0.493 C5 Q04 11 Q04 C4 C7 C 0 1 N N N 23.664 -8.358 10.137 -3.376 -1.436 -0.166 C4 Q04 12 Q04 C3 C8 C 0 1 N N N 22.908 -7.074 10.570 -1.953 -1.001 -0.522 C3 Q04 13 Q04 H1 H1 H 0 1 N N N 19.960 -2.549 10.974 3.401 0.294 -2.163 H1 Q04 14 Q04 H2 H2 H 0 1 N N N 22.796 -1.223 12.729 3.411 -1.923 0.157 H2 Q04 15 Q04 H3 H3 H 0 1 N N N 22.495 -4.090 9.760 0.544 -1.359 -0.042 H3 Q04 16 Q04 H4 H4 H 0 1 N N N 24.783 -3.591 9.586 1.080 0.387 2.272 H4 Q04 17 Q04 H5 H5 H 0 1 N N N 23.875 -2.251 9.368 -0.084 -0.797 2.186 H5 Q04 18 Q04 H7 H7 H 0 1 N N N 24.338 -4.303 12.136 0.070 1.617 0.436 H7 Q04 19 Q04 H8 H8 H 0 1 N N N 22.632 -4.851 12.258 -0.080 0.814 -1.145 H8 Q04 20 Q04 H9 H9 H 0 1 N N N 24.682 -5.930 10.303 -1.636 0.011 1.353 H9 Q04 21 Q04 H10 H10 H 0 1 N N N 24.975 -5.834 12.933 -2.293 2.260 0.541 H10 Q04 22 Q04 H11 H11 H 0 1 N N N 23.693 -7.092 12.969 -2.504 1.605 -1.101 H11 Q04 23 Q04 H12 H12 H 0 1 N N N 26.122 -7.985 12.539 -4.035 0.709 1.383 H12 Q04 24 Q04 H13 H13 H 0 1 N N N 26.022 -7.156 10.949 -4.676 1.746 0.086 H13 Q04 25 Q04 H14 H14 H 0 1 N N N 24.051 -9.238 12.026 -5.366 -0.613 -0.239 H14 Q04 26 Q04 H15 H15 H 0 1 N N N 25.310 -9.529 10.778 -4.298 -0.073 -1.556 H15 Q04 27 Q04 H16 H16 H 0 1 N N N 22.937 -9.164 9.960 -3.430 -1.667 0.898 H16 Q04 28 Q04 H17 H17 H 0 1 N N N 24.220 -8.156 9.210 -3.641 -2.321 -0.744 H17 Q04 29 Q04 H18 H18 H 0 1 N N N 22.344 -6.678 9.713 -1.899 -0.770 -1.586 H18 Q04 30 Q04 H19 H19 H 0 1 N N N 22.212 -7.319 11.386 -1.258 -1.808 -0.289 H19 Q04 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 Q04 N C SING N N 1 Q04 C4 C3 SING N N 2 Q04 C4 C5 SING N N 3 Q04 O2 P DOUB N N 4 Q04 C3 C2 SING N N 5 Q04 C P SING N N 6 Q04 C C1 SING N N 7 Q04 C2 C1 SING N N 8 Q04 C2 C7 SING N N 9 Q04 C5 C6 SING N N 10 Q04 P O SING N N 11 Q04 P O1 SING N N 12 Q04 C6 C7 SING N N 13 Q04 O H1 SING N N 14 Q04 O1 H2 SING N N 15 Q04 C H3 SING N N 16 Q04 N H4 SING N N 17 Q04 N H5 SING N N 18 Q04 C1 H7 SING N N 19 Q04 C1 H8 SING N N 20 Q04 C2 H9 SING N N 21 Q04 C7 H10 SING N N 22 Q04 C7 H11 SING N N 23 Q04 C6 H12 SING N N 24 Q04 C6 H13 SING N N 25 Q04 C5 H14 SING N N 26 Q04 C5 H15 SING N N 27 Q04 C4 H16 SING N N 28 Q04 C4 H17 SING N N 29 Q04 C3 H18 SING N N 30 Q04 C3 H19 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 Q04 SMILES ACDLabs 12.01 "O=P(O)(O)C(N)CC1CCCCC1" Q04 InChI InChI 1.03 "InChI=1S/C8H18NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,9H2,(H2,10,11,12)/t8-/m1/s1" Q04 InChIKey InChI 1.03 VWVYLBIQWASACG-MRVPVSSYSA-N Q04 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC1CCCCC1)[P](O)(O)=O" Q04 SMILES CACTVS 3.385 "N[CH](CC1CCCCC1)[P](O)(O)=O" Q04 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)C[C@H](N)P(=O)(O)O" Q04 SMILES "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)CC(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 Q04 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-amino-2-cyclohexylethyl]phosphonic acid" Q04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1R)-1-azanyl-2-cyclohexyl-ethyl]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 Q04 "Create component" 2014-08-06 RCSB Q04 "Modify descriptor" 2014-09-05 RCSB Q04 "Initial release" 2015-03-25 RCSB #