data_MUP # _chem_comp.id MUP _chem_comp.name "METHOXYUNDECYLPHOSPHINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H27 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 250.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LPB _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 MUP C1 C1 C 0 1 N N N 8.674 26.290 52.682 -0.867 0.084 -3.061 C1 MUP 1 MUP C2 C2 C 0 1 N N N 7.227 26.063 53.139 0.076 -0.029 -1.862 C2 MUP 2 MUP C3 C3 C 0 1 N N N 7.122 25.122 54.313 -0.729 0.074 -0.566 C3 MUP 3 MUP C4 C4 C 0 1 N N N 7.871 23.854 54.059 0.215 -0.040 0.631 C4 MUP 4 MUP C5 C5 C 0 1 N N N 8.120 23.142 55.352 -0.590 0.063 1.928 C5 MUP 5 MUP C6 C6 C 0 1 N N N 8.476 21.701 55.086 0.354 -0.050 3.126 C6 MUP 6 MUP C7 C7 C 0 1 N N N 9.930 21.402 55.341 -0.451 0.053 4.422 C7 MUP 7 MUP C8 C8 C 0 1 N N N 10.080 20.372 56.464 0.492 -0.061 5.620 C8 MUP 8 MUP C9 C9 C 0 1 N N N 10.152 18.950 55.930 -0.313 0.042 6.917 C9 MUP 9 MUP C10 C10 C 0 1 N N N 8.760 18.341 55.793 0.631 -0.071 8.115 C10 MUP 10 MUP C11 C11 C 0 1 N N N 8.420 17.940 54.363 -0.174 0.032 9.412 C11 MUP 11 MUP CM CM C 0 1 N N N 9.745 26.333 48.783 -0.093 -0.022 -7.040 CM MUP 12 MUP O1P O1P O 0 1 N N N 10.263 27.945 51.352 0.789 -1.344 -4.650 O1P MUP 13 MUP O2P O2P O 0 1 N N N 9.170 26.039 50.092 -0.901 0.081 -5.866 O2P MUP 14 MUP O3P O3P O 0 1 N Y N 7.627 28.149 51.136 1.175 1.150 -4.661 O3P MUP 15 MUP P P P 0 1 N N S 8.881 27.163 51.294 0.092 -0.039 -4.605 P MUP 16 MUP H11 1H1 H 0 1 N N N 9.259 26.755 53.508 -1.601 -0.720 -3.023 H11 MUP 17 MUP H12 2H1 H 0 1 N N N 9.196 25.309 52.589 -1.381 1.045 -3.028 H12 MUP 18 MUP H21 1H2 H 0 1 N N N 6.722 27.032 53.359 0.810 0.775 -1.900 H21 MUP 19 MUP H22 2H2 H 0 1 N N N 6.591 25.715 52.291 0.590 -0.990 -1.895 H22 MUP 20 MUP H31 1H3 H 0 1 N N N 7.451 25.609 55.259 -1.462 -0.731 -0.529 H31 MUP 21 MUP H32 2H3 H 0 1 N N N 6.059 24.922 54.584 -1.242 1.034 -0.533 H32 MUP 22 MUP H41 1H4 H 0 1 N N N 7.353 23.203 53.315 0.948 0.765 0.594 H41 MUP 23 MUP H42 2H4 H 0 1 N N N 8.813 24.031 53.490 0.728 -1.001 0.599 H42 MUP 24 MUP H51 1H5 H 0 1 N N N 8.892 23.656 55.970 -1.323 -0.741 1.965 H51 MUP 25 MUP H52 2H5 H 0 1 N N N 7.259 23.237 56.054 -1.104 1.024 1.960 H52 MUP 26 MUP H61 1H6 H 0 1 N N N 7.819 21.013 55.668 1.087 0.754 3.088 H61 MUP 27 MUP H62 2H6 H 0 1 N N N 8.181 21.401 54.053 0.867 -1.011 3.093 H62 MUP 28 MUP H71 1H7 H 0 1 N N N 10.455 21.080 54.411 -1.185 -0.752 4.460 H71 MUP 29 MUP H72 2H7 H 0 1 N N N 10.512 22.329 55.549 -0.965 1.013 4.455 H72 MUP 30 MUP H81 1H8 H 0 1 N N N 10.957 20.605 57.111 1.226 0.744 5.583 H81 MUP 31 MUP H82 2H8 H 0 1 N N N 9.268 20.478 57.221 1.006 -1.022 5.588 H82 MUP 32 MUP H91 1H9 H 0 1 N N N 10.717 18.900 54.970 -1.046 -0.762 6.954 H91 MUP 33 MUP H92 2H9 H 0 1 N N N 10.819 18.311 56.554 -0.826 1.003 6.950 H92 MUP 34 MUP H101 1H10 H 0 0 N N N 8.633 17.478 56.488 1.365 0.733 8.078 H101 MUP 35 MUP H102 2H10 H 0 0 N N N 7.984 19.025 56.208 1.145 -1.032 8.082 H102 MUP 36 MUP H111 1H11 H 0 0 N N N 7.402 17.494 54.262 0.498 -0.049 10.265 H111 MUP 37 MUP H112 2H11 H 0 0 N N N 8.546 18.802 53.668 -0.687 0.992 9.444 H112 MUP 38 MUP H113 3H11 H 0 0 N N N 9.195 17.255 53.947 -0.907 -0.773 9.449 H113 MUP 39 MUP HM1 1HM H 0 1 N N N 9.937 25.582 47.980 -0.726 0.053 -7.925 HM1 MUP 40 MUP HM2 2HM H 0 1 N N N 9.112 27.130 48.328 0.640 0.782 -7.048 HM2 MUP 41 MUP HM3 3HM H 0 1 N N N 10.711 26.856 48.969 0.420 -0.983 -7.044 HM3 MUP 42 MUP HOP3 3HOP H 0 0 N N N 7.746 28.650 50.338 0.680 1.980 -4.630 HOP3 MUP 43 # 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 MUP C1 C2 SING N N 1 MUP C1 P SING N N 2 MUP C1 H11 SING N N 3 MUP C1 H12 SING N N 4 MUP C2 C3 SING N N 5 MUP C2 H21 SING N N 6 MUP C2 H22 SING N N 7 MUP C3 C4 SING N N 8 MUP C3 H31 SING N N 9 MUP C3 H32 SING N N 10 MUP C4 C5 SING N N 11 MUP C4 H41 SING N N 12 MUP C4 H42 SING N N 13 MUP C5 C6 SING N N 14 MUP C5 H51 SING N N 15 MUP C5 H52 SING N N 16 MUP C6 C7 SING N N 17 MUP C6 H61 SING N N 18 MUP C6 H62 SING N N 19 MUP C7 C8 SING N N 20 MUP C7 H71 SING N N 21 MUP C7 H72 SING N N 22 MUP C8 C9 SING N N 23 MUP C8 H81 SING N N 24 MUP C8 H82 SING N N 25 MUP C9 C10 SING N N 26 MUP C9 H91 SING N N 27 MUP C9 H92 SING N N 28 MUP C10 C11 SING N N 29 MUP C10 H101 SING N N 30 MUP C10 H102 SING N N 31 MUP C11 H111 SING N N 32 MUP C11 H112 SING N N 33 MUP C11 H113 SING N N 34 MUP CM O2P SING N N 35 MUP CM HM1 SING N N 36 MUP CM HM2 SING N N 37 MUP CM HM3 SING N N 38 MUP O1P P DOUB N N 39 MUP O2P P SING N N 40 MUP O3P P SING N N 41 MUP O3P HOP3 SING N N 42 # 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 MUP SMILES ACDLabs 10.04 "O=P(O)(OC)CCCCCCCCCCC" MUP SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCC[P@@](O)(=O)OC" MUP SMILES CACTVS 3.341 "CCCCCCCCCCC[P](O)(=O)OC" MUP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCC[P@](=O)(O)OC" MUP SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCP(=O)(O)OC" MUP InChI InChI 1.03 "InChI=1S/C12H27O3P/c1-3-4-5-6-7-8-9-10-11-12-16(13,14)15-2/h3-12H2,1-2H3,(H,13,14)" MUP InChIKey InChI 1.03 JBVUSHKPEBKWQP-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 MUP "SYSTEMATIC NAME" ACDLabs 10.04 "methyl hydrogen (S)-undecylphosphonate" MUP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methoxy-undecyl-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 MUP "Create component" 1999-07-08 RCSB MUP "Modify descriptor" 2011-06-04 RCSB #