data_C11 # _chem_comp.id C11 _chem_comp.name "UNDECYL-PHOSPHINIC ACID BUTYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H33 O2 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-10-29 _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 276.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C11 _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 1K8Q _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 C11 C1 C1 C 0 1 N N N 31.448 81.177 23.219 -0.636 -0.126 -1.886 C1 C11 1 C11 C2 C2 C 0 1 N N N 30.654 80.696 24.426 0.233 0.149 -0.658 C2 C11 2 C11 C3 C3 C 0 1 N N N 30.481 81.841 25.434 -0.575 -0.122 0.611 C3 C11 3 C11 C4 C4 C 0 1 N N N 30.917 81.379 26.827 0.295 0.153 1.839 C4 C11 4 C11 C5 C5 C 0 1 N N N 31.411 82.574 27.640 -0.513 -0.119 3.109 C5 C11 5 C11 C6 C6 C 0 1 N N N 32.751 82.233 28.292 0.357 0.157 4.336 C6 C11 6 C11 C7 C7 C 0 1 N N N 33.513 83.517 28.633 -0.451 -0.115 5.606 C7 C11 7 C11 C8 C8 C 0 1 N N N 35.014 83.315 28.405 0.418 0.160 6.834 C8 C11 8 C11 C9 C9 C 0 1 N N N 35.454 84.155 27.211 -0.389 -0.111 8.104 C9 C11 9 C11 C10 C10 C 0 1 N N N 36.643 85.026 27.588 0.480 0.164 9.332 C10 C11 10 C11 C11 C11 C 0 1 N N N 37.247 85.642 26.327 -0.327 -0.108 10.602 C11 C11 11 C11 P P P 0 1 N N S 32.027 80.167 22.101 0.326 0.198 -3.399 P C11 12 C11 O1P O1P O 0 1 N N N 31.749 78.641 22.498 1.513 -0.685 -3.427 O1P C11 13 C11 O2P O2P O 0 1 N N N 33.623 80.421 21.878 -0.589 -0.092 -4.691 O2P C11 14 C11 CY1 CY1 C 0 1 N N N 34.611 80.040 22.833 0.217 0.178 -5.839 CY1 C11 15 C11 CY2 CY2 C 0 1 N N N 35.793 80.961 22.609 -0.597 -0.079 -7.108 CY2 C11 16 C11 CY3 CY3 C 0 1 N N N 36.093 81.712 23.909 0.266 0.211 -8.337 CY3 C11 17 C11 CY4 CY4 C 0 1 N N N 37.581 82.058 23.987 -0.548 -0.046 -9.606 CY4 C11 18 C11 H11 1H1 H 0 1 N N N 32.367 81.563 23.683 -0.958 -1.167 -1.876 H11 C11 19 C11 H12 2H1 H 0 1 N N N 30.771 81.854 22.677 -1.511 0.524 -1.865 H12 C11 20 C11 H21 1H2 H 0 1 N N N 31.197 79.870 24.909 0.555 1.191 -0.668 H21 C11 21 C11 H22 2H2 H 0 1 N N N 29.663 80.351 24.095 1.107 -0.500 -0.679 H22 C11 22 C11 H31 1H3 H 0 1 N N N 29.423 82.139 25.466 -0.896 -1.164 0.620 H31 C11 23 C11 H32 2H3 H 0 1 N N N 31.100 82.696 25.124 -1.449 0.527 0.632 H32 C11 24 C11 H41 1H4 H 0 1 N N N 31.732 80.647 26.727 0.617 1.194 1.829 H41 C11 25 C11 H42 2H4 H 0 1 N N N 30.062 80.917 27.342 1.169 -0.497 1.818 H42 C11 26 C11 H51 1H5 H 0 1 N N N 30.675 82.813 28.422 -0.834 -1.160 3.118 H51 C11 27 C11 H52 2H5 H 0 1 N N N 31.538 83.441 26.975 -1.387 0.531 3.129 H52 C11 28 C11 H61 1H6 H 0 1 N N N 33.351 81.634 27.591 0.678 1.198 4.327 H61 C11 29 C11 H62 2H6 H 0 1 N N N 32.571 81.662 29.215 1.231 -0.493 4.316 H62 C11 30 C11 H71 1H7 H 0 1 N N N 33.340 83.769 29.690 -0.773 -1.156 5.616 H71 C11 31 C11 H72 2H7 H 0 1 N N N 33.155 84.333 27.989 -1.325 0.535 5.627 H72 C11 32 C11 H81 1H8 H 0 1 N N N 35.219 82.253 28.207 0.740 1.202 6.824 H81 C11 33 C11 H82 2H8 H 0 1 N N N 35.569 83.629 29.301 1.293 -0.489 6.813 H82 C11 34 C11 H91 1H9 H 0 1 N N N 34.620 84.802 26.901 -0.711 -1.153 8.113 H91 C11 35 C11 H92 2H9 H 0 1 N N N 35.742 83.487 26.386 -1.263 0.538 8.125 H92 C11 36 C11 H101 1H10 H 0 0 N N N 37.402 84.410 28.093 0.802 1.205 9.322 H101 C11 37 C11 H102 2H10 H 0 0 N N N 36.310 85.828 28.263 1.355 -0.486 9.311 H102 C11 38 C11 H111 1H11 H 0 0 N N N 36.567 85.480 25.478 0.292 0.088 11.476 H111 C11 39 C11 H112 2H11 H 0 0 N N N 38.217 85.168 26.116 -1.202 0.542 10.622 H112 C11 40 C11 H113 3H11 H 0 0 N N N 37.392 86.722 26.479 -0.649 -1.149 10.611 H113 C11 41 C11 HP HP H 0 1 N N N 31.350 80.428 20.880 0.745 1.555 -3.412 HP C11 42 C11 HY11 1HY1 H 0 0 N N N 34.898 78.985 22.711 1.092 -0.471 -5.830 HY11 C11 43 C11 HY12 2HY1 H 0 0 N N N 34.223 80.151 23.856 0.539 1.220 -5.819 HY12 C11 44 C11 HY21 1HY2 H 0 0 N N N 35.558 81.680 21.811 -1.471 0.571 -7.116 HY21 C11 45 C11 HY22 2HY2 H 0 0 N N N 36.672 80.369 22.313 -0.919 -1.120 -7.128 HY22 C11 46 C11 HY31 1HY3 H 0 0 N N N 35.827 81.072 24.763 1.141 -0.439 -8.328 HY31 C11 47 C11 HY32 2HY3 H 0 0 N N N 35.503 82.640 23.936 0.588 1.252 -8.317 HY32 C11 48 C11 HY41 1HY4 H 0 0 N N N 38.113 81.266 24.534 0.067 0.160 -10.481 HY41 C11 49 C11 HY42 2HY4 H 0 0 N N N 37.707 83.016 24.513 -0.870 -1.087 -9.625 HY42 C11 50 C11 HY43 3HY4 H 0 0 N N N 37.992 82.141 22.970 -1.422 0.604 -9.614 HY43 C11 51 # 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 C11 C1 C2 SING N N 1 C11 C1 P SING N N 2 C11 C1 H11 SING N N 3 C11 C1 H12 SING N N 4 C11 C2 C3 SING N N 5 C11 C2 H21 SING N N 6 C11 C2 H22 SING N N 7 C11 C3 C4 SING N N 8 C11 C3 H31 SING N N 9 C11 C3 H32 SING N N 10 C11 C4 C5 SING N N 11 C11 C4 H41 SING N N 12 C11 C4 H42 SING N N 13 C11 C5 C6 SING N N 14 C11 C5 H51 SING N N 15 C11 C5 H52 SING N N 16 C11 C6 C7 SING N N 17 C11 C6 H61 SING N N 18 C11 C6 H62 SING N N 19 C11 C7 C8 SING N N 20 C11 C7 H71 SING N N 21 C11 C7 H72 SING N N 22 C11 C8 C9 SING N N 23 C11 C8 H81 SING N N 24 C11 C8 H82 SING N N 25 C11 C9 C10 SING N N 26 C11 C9 H91 SING N N 27 C11 C9 H92 SING N N 28 C11 C10 C11 SING N N 29 C11 C10 H101 SING N N 30 C11 C10 H102 SING N N 31 C11 C11 H111 SING N N 32 C11 C11 H112 SING N N 33 C11 C11 H113 SING N N 34 C11 P O1P DOUB N N 35 C11 P O2P SING N N 36 C11 P HP SING N N 37 C11 O2P CY1 SING N N 38 C11 CY1 CY2 SING N N 39 C11 CY1 HY11 SING N N 40 C11 CY1 HY12 SING N N 41 C11 CY2 CY3 SING N N 42 C11 CY2 HY21 SING N N 43 C11 CY2 HY22 SING N N 44 C11 CY3 CY4 SING N N 45 C11 CY3 HY31 SING N N 46 C11 CY3 HY32 SING N N 47 C11 CY4 HY41 SING N N 48 C11 CY4 HY42 SING N N 49 C11 CY4 HY43 SING N N 50 # 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 C11 SMILES ACDLabs 10.04 "O=P(OCCCC)CCCCCCCCCCC" C11 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCC[P@H](=O)OCCCC" C11 SMILES CACTVS 3.341 "CCCCCCCCCCC[PH](=O)OCCCC" C11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCC[P@H](=O)OCCCC" C11 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCP(=O)OCCCC" C11 InChI InChI 1.03 "InChI=1S/C15H33O2P/c1-3-5-7-8-9-10-11-12-13-15-18(16)17-14-6-4-2/h18H,3-15H2,1-2H3" C11 InChIKey InChI 1.03 QCBLJDSWVGAXQB-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 C11 "SYSTEMATIC NAME" ACDLabs 10.04 "butyl (R)-undecylphosphinate" C11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-butoxyphosphonoylundecane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C11 "Create component" 2001-10-29 RCSB C11 "Modify descriptor" 2011-06-04 RCSB #