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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b QCBLJDSWVGAXQB-UHFFFAOYAU                                                         
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                                                             
# 
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    
# 
