data_ULO # _chem_comp.id ULO _chem_comp.name "nonyl(oxo)di(propan-2-yl)-lambda~5~-phosphane" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H33 O P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-08-23 _chem_comp.pdbx_modified_date 2022-10-21 _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 260.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ULO _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 8E4L _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 ULO C01 C1 C 0 1 N N N 177.342 143.780 175.889 8.603 0.260 -0.112 C01 ULO 1 ULO C02 C2 C 0 1 N N N 176.260 143.732 174.814 7.306 -0.467 0.249 C02 ULO 2 ULO C03 C3 C 0 1 N N N 175.251 142.638 175.157 6.109 0.381 -0.184 C03 ULO 3 ULO C04 C4 C 0 1 N N N 174.247 142.502 174.014 4.812 -0.346 0.177 C04 ULO 4 ULO C05 C5 C 0 1 N N N 173.441 141.215 174.181 3.614 0.502 -0.256 C05 ULO 5 ULO C06 C6 C 0 1 N N N 173.133 140.596 172.818 2.317 -0.225 0.105 C06 ULO 6 ULO C07 C7 C 0 1 N N N 173.879 139.270 172.720 1.120 0.623 -0.328 C07 ULO 7 ULO C08 C8 C 0 1 N N N 173.684 138.647 171.341 -0.177 -0.104 0.033 C08 ULO 8 ULO C09 C9 C 0 1 N N N 174.593 137.426 171.236 -1.375 0.743 -0.400 C09 ULO 9 ULO C12 C10 C 0 1 N N N 172.235 135.616 170.703 -4.298 1.159 -0.017 C12 ULO 10 ULO C13 C11 C 0 1 N N N 172.120 134.099 170.588 -4.075 2.435 0.796 C13 ULO 11 ULO C14 C12 C 0 1 N N N 171.101 136.270 169.922 -4.381 1.509 -1.504 C14 ULO 12 ULO C15 C13 C 0 1 N N N 175.068 134.790 169.871 -3.244 -1.566 -0.590 C15 ULO 13 ULO C16 C14 C 0 1 N N N 175.927 134.719 171.131 -2.192 -2.599 -0.181 C16 ULO 14 ULO C17 C15 C 0 1 N N N 175.967 135.037 168.664 -4.634 -2.070 -0.198 C17 ULO 15 ULO O11 O1 O 0 1 N N N 173.674 136.845 168.741 -2.753 -0.234 1.712 O11 ULO 16 ULO P10 P1 P 0 1 N N N 173.872 136.204 170.037 -2.908 0.012 0.261 P10 ULO 17 ULO H013 H1 H 0 0 N N N 178.069 144.568 175.643 8.642 0.420 -1.190 H013 ULO 18 ULO H011 H2 H 0 0 N N N 176.881 143.998 176.864 8.635 1.222 0.399 H011 ULO 19 ULO H012 H3 H 0 0 N N N 177.856 142.808 175.936 9.457 -0.344 0.196 H012 ULO 20 ULO H021 H4 H 0 0 N N N 176.721 143.514 173.839 7.275 -1.429 -0.262 H021 ULO 21 ULO H022 H5 H 0 0 N N N 175.746 144.703 174.767 7.268 -0.627 1.327 H022 ULO 22 ULO H031 H6 H 0 0 N N N 174.720 142.905 176.083 6.141 1.343 0.327 H031 ULO 23 ULO H032 H7 H 0 0 N N N 175.778 141.683 175.299 6.148 0.540 -1.262 H032 ULO 24 ULO H042 H8 H 0 0 N N N 174.787 142.473 173.056 4.780 -1.308 -0.334 H042 ULO 25 ULO H041 H9 H 0 0 N N N 173.564 143.364 174.024 4.773 -0.506 1.255 H041 ULO 26 ULO H051 H10 H 0 0 N N N 172.497 141.444 174.697 3.646 1.464 0.255 H051 ULO 27 ULO H052 H11 H 0 0 N N N 174.022 140.499 174.781 3.653 0.661 -1.334 H052 ULO 28 ULO H062 H12 H 0 0 N N N 173.468 141.272 172.017 2.286 -1.187 -0.406 H062 ULO 29 ULO H061 H13 H 0 0 N N N 172.051 140.423 172.723 2.279 -0.385 1.183 H061 ULO 30 ULO H072 H14 H 0 0 N N N 173.494 138.581 173.486 1.152 1.585 0.183 H072 ULO 31 ULO H071 H15 H 0 0 N N N 174.952 139.445 172.890 1.159 0.782 -1.406 H071 ULO 32 ULO H082 H16 H 0 0 N N N 173.949 139.377 170.562 -0.209 -1.066 -0.478 H082 ULO 33 ULO H081 H17 H 0 0 N N N 172.635 138.342 171.215 -0.216 -0.264 1.111 H081 ULO 34 ULO H092 H18 H 0 0 N N N 174.687 136.955 172.225 -1.261 1.757 -0.015 H092 ULO 35 ULO H091 H19 H 0 0 N N N 175.587 137.740 170.884 -1.425 0.772 -1.488 H091 ULO 36 ULO H121 H20 H 0 0 N N N 172.198 135.923 171.759 -5.228 0.686 0.298 H121 ULO 37 ULO H133 H21 H 0 0 N N N 172.938 133.625 171.151 -3.930 2.178 1.845 H133 ULO 38 ULO H132 H22 H 0 0 N N N 171.154 133.772 171.000 -3.190 2.953 0.424 H132 ULO 39 ULO H131 H23 H 0 0 N N N 172.185 133.806 169.530 -4.944 3.085 0.698 H131 ULO 40 ULO H142 H24 H 0 0 N N N 170.135 135.922 170.316 -3.451 1.982 -1.818 H142 ULO 41 ULO H143 H25 H 0 0 N N N 171.167 137.363 170.026 -4.540 0.599 -2.083 H143 ULO 42 ULO H141 H26 H 0 0 N N N 171.183 135.997 168.859 -5.212 2.195 -1.669 H141 ULO 43 ULO H151 H27 H 0 0 N N N 174.474 133.873 169.743 -3.203 -1.413 -1.668 H151 ULO 44 ULO H163 H28 H 0 0 N N N 175.283 134.541 172.005 -1.217 -2.294 -0.559 H163 ULO 45 ULO H162 H29 H 0 0 N N N 176.651 133.896 171.035 -2.155 -2.669 0.907 H162 ULO 46 ULO H161 H30 H 0 0 N N N 176.467 135.669 171.261 -2.456 -3.571 -0.598 H161 ULO 47 ULO H173 H31 H 0 0 N N N 176.678 134.204 168.559 -5.383 -1.334 -0.489 H173 ULO 48 ULO H172 H32 H 0 0 N N N 175.350 135.109 167.756 -4.835 -3.014 -0.706 H172 ULO 49 ULO H171 H33 H 0 0 N N N 176.521 135.976 168.806 -4.675 -2.223 0.881 H171 ULO 50 # 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 ULO C17 C15 SING N N 1 ULO O11 P10 DOUB N N 2 ULO C15 P10 SING N N 3 ULO C15 C16 SING N N 4 ULO C14 C12 SING N N 5 ULO P10 C12 SING N N 6 ULO P10 C09 SING N N 7 ULO C13 C12 SING N N 8 ULO C09 C08 SING N N 9 ULO C08 C07 SING N N 10 ULO C07 C06 SING N N 11 ULO C06 C05 SING N N 12 ULO C04 C05 SING N N 13 ULO C04 C03 SING N N 14 ULO C02 C03 SING N N 15 ULO C02 C01 SING N N 16 ULO C01 H013 SING N N 17 ULO C01 H011 SING N N 18 ULO C01 H012 SING N N 19 ULO C02 H021 SING N N 20 ULO C02 H022 SING N N 21 ULO C03 H031 SING N N 22 ULO C03 H032 SING N N 23 ULO C04 H042 SING N N 24 ULO C04 H041 SING N N 25 ULO C05 H051 SING N N 26 ULO C05 H052 SING N N 27 ULO C06 H062 SING N N 28 ULO C06 H061 SING N N 29 ULO C07 H072 SING N N 30 ULO C07 H071 SING N N 31 ULO C08 H082 SING N N 32 ULO C08 H081 SING N N 33 ULO C09 H092 SING N N 34 ULO C09 H091 SING N N 35 ULO C12 H121 SING N N 36 ULO C13 H133 SING N N 37 ULO C13 H132 SING N N 38 ULO C13 H131 SING N N 39 ULO C14 H142 SING N N 40 ULO C14 H143 SING N N 41 ULO C14 H141 SING N N 42 ULO C15 H151 SING N N 43 ULO C16 H163 SING N N 44 ULO C16 H162 SING N N 45 ULO C16 H161 SING N N 46 ULO C17 H173 SING N N 47 ULO C17 H172 SING N N 48 ULO C17 H171 SING N N 49 # 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 ULO SMILES ACDLabs 12.01 "O=P(CCCCCCCCC)(C(C)C)C(C)C" ULO InChI InChI 1.06 "InChI=1S/C15H33OP/c1-6-7-8-9-10-11-12-13-17(16,14(2)3)15(4)5/h14-15H,6-13H2,1-5H3" ULO InChIKey InChI 1.06 DHOTYMJGZIUWRT-UHFFFAOYSA-N ULO SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCC[P](=O)(C(C)C)C(C)C" ULO SMILES CACTVS 3.385 "CCCCCCCCC[P](=O)(C(C)C)C(C)C" ULO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCP(=O)(C(C)C)C(C)C" ULO SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCP(=O)(C(C)C)C(C)C" # 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 ULO "SYSTEMATIC NAME" ACDLabs 12.01 "nonyl(oxo)di(propan-2-yl)-lambda~5~-phosphane" ULO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-di(propan-2-yl)phosphorylnonane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ULO "Create component" 2022-08-23 RCSB ULO "Initial release" 2022-10-26 RCSB #