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 
# 
