data_MHH # _chem_comp.id MHH _chem_comp.name "methyl hydrogen (R)-hexylphosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H17 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-28 _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 180.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MHH _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 2R9T _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 MHH C1 C1 C 0 1 N N N 40.053 166.165 47.295 0.322 -0.792 0.248 C1 MHH 1 MHH C2 C2 C 0 1 N N N 40.288 166.539 48.768 -0.872 0.119 -0.041 C2 MHH 2 MHH C3 C3 C 0 1 N N N 39.515 165.740 49.783 -2.172 -0.655 0.189 C3 MHH 3 MHH C7 C7 C 0 1 N N N 43.737 168.520 46.250 4.474 -0.465 -0.102 C7 MHH 4 MHH P P P 0 1 N N R 41.138 167.379 46.316 1.870 0.131 -0.026 P MHH 5 MHH O1 O1 O 0 1 N N N 42.775 167.600 46.517 3.125 -0.863 0.151 O1 MHH 6 MHH O2 O2 O 0 1 N N N 40.444 168.676 46.466 1.979 1.327 1.046 O2 MHH 7 MHH C4 C4 C 0 1 N N N 39.831 166.187 51.201 -3.366 0.257 -0.101 C4 MHH 8 MHH C5 C5 C 0 1 N N N 39.861 164.945 52.095 -4.666 -0.517 0.129 C5 MHH 9 MHH C6 C6 C 0 1 N N N 41.296 164.397 52.263 -5.860 0.394 -0.160 C6 MHH 10 MHH O3 O3 O 0 1 N Y N 40.807 166.746 44.704 1.875 0.692 -1.395 O3 MHH 11 MHH H1 H1 H 0 1 N N N 40.346 165.123 47.098 0.279 -1.130 1.283 H1 MHH 12 MHH H1A H1A H 0 1 N N N 38.992 166.234 47.012 0.290 -1.655 -0.417 H1A MHH 13 MHH H2 H2 H 0 1 N N N 41.357 166.389 48.978 -0.841 0.982 0.624 H2 MHH 14 MHH H2A H2A H 0 1 N N N 39.939 167.577 48.874 -0.829 0.458 -1.076 H2A MHH 15 MHH H3 H3 H 0 1 N N N 38.439 165.879 49.599 -2.204 -1.517 -0.477 H3 MHH 16 MHH H3A H3A H 0 1 N N N 39.800 164.682 49.681 -2.215 -0.993 1.224 H3A MHH 17 MHH H7 H7 H 0 1 N N N 43.720 168.769 45.179 4.738 0.363 0.556 H7 MHH 18 MHH H7A H7A H 0 1 N N N 43.549 169.429 46.840 5.142 -1.306 0.086 H7A MHH 19 MHH H7B H7B H 0 1 N N N 44.722 168.108 46.515 4.571 -0.149 -1.141 H7B MHH 20 MHH HO2 HO2 H 0 1 N N N 40.295 168.851 47.388 1.982 1.032 1.967 HO2 MHH 21 MHH H4 H4 H 0 1 N N N 40.808 166.691 51.226 -3.335 1.119 0.565 H4 MHH 22 MHH H4A H4A H 0 1 N N N 39.067 166.894 51.557 -3.323 0.595 -1.136 H4A MHH 23 MHH H5 H5 H 0 1 N N N 39.467 165.213 53.086 -4.698 -1.380 -0.536 H5 MHH 24 MHH H5A H5A H 0 1 N N N 39.248 164.165 51.621 -4.709 -0.856 1.165 H5A MHH 25 MHH H6 H6 H 0 1 N N N 41.758 164.267 51.273 -5.829 1.257 0.506 H6 MHH 26 MHH H6A H6A H 0 1 N N N 41.892 165.107 52.855 -5.817 0.732 -1.195 H6A MHH 27 MHH H6B H6B H 0 1 N N N 41.260 163.427 52.781 -6.786 -0.157 0.004 H6B MHH 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 MHH C1 C2 SING N N 1 MHH P C1 SING N N 2 MHH C1 H1 SING N N 3 MHH C1 H1A SING N N 4 MHH C2 C3 SING N N 5 MHH C2 H2 SING N N 6 MHH C2 H2A SING N N 7 MHH C3 C4 SING N N 8 MHH C3 H3 SING N N 9 MHH C3 H3A SING N N 10 MHH C7 O1 SING N N 11 MHH C7 H7 SING N N 12 MHH C7 H7A SING N N 13 MHH C7 H7B SING N N 14 MHH O3 P DOUB N N 15 MHH P O2 SING N N 16 MHH P O1 SING N N 17 MHH O2 HO2 SING N N 18 MHH C4 C5 SING N N 19 MHH C4 H4 SING N N 20 MHH C4 H4A SING N N 21 MHH C5 C6 SING N N 22 MHH C5 H5 SING N N 23 MHH C5 H5A SING N N 24 MHH C6 H6 SING N N 25 MHH C6 H6A SING N N 26 MHH C6 H6B SING N N 27 # 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 MHH SMILES ACDLabs 10.04 "O=P(O)(OC)CCCCCC" MHH SMILES_CANONICAL CACTVS 3.341 "CCCCCC[P@](O)(=O)OC" MHH SMILES CACTVS 3.341 "CCCCCC[P](O)(=O)OC" MHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[P@@](=O)(O)OC" MHH SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCP(=O)(O)OC" MHH InChI InChI 1.03 "InChI=1S/C7H17O3P/c1-3-4-5-6-7-11(8,9)10-2/h3-7H2,1-2H3,(H,8,9)" MHH InChIKey InChI 1.03 FOQQOPHBXMFLMD-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 MHH "SYSTEMATIC NAME" ACDLabs 10.04 "methyl hydrogen (R)-hexylphosphonate" MHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hexyl-methoxy-phosphinic 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 MHH "Create component" 2008-01-28 RCSB MHH "Modify descriptor" 2011-06-04 RCSB #