data_LAP
# 
_chem_comp.id                                    LAP 
_chem_comp.name                                  [2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONATE-OXY)-ETHYL]-TRIMETHYLAMMONIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H43 N O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2002-09-02 
_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                        440.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LAP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1MID 
_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 
LAP O1   O1   O 0 1 N N N 18.223 5.076 7.831  -2.084  -8.438  -12.236 O1   LAP 1  
LAP O2   O2   O 0 1 N N N 20.130 5.434 9.288  -4.387  -8.503  -12.343 O2   LAP 2  
LAP C1   C1   C 0 1 N N N 18.894 4.455 9.035  -3.334  -8.697  -11.751 C1   LAP 3  
LAP C2   C2   C 0 1 N N N 18.895 3.143 9.751  -3.212  -9.236  -10.343 C2   LAP 4  
LAP C3   C3   C 0 1 N N N 17.734 2.228 9.344  -4.384  -10.128 -9.935  C3   LAP 5  
LAP C4   C4   C 0 1 N N N 16.960 1.780 10.538 -4.537  -11.349 -10.848 C4   LAP 6  
LAP C5   C5   C 0 1 N N N 15.483 1.684 10.339 -5.734  -12.206 -10.432 C5   LAP 7  
LAP C6   C6   C 0 1 N N N 14.711 1.317 11.561 -5.909  -13.407 -11.363 C6   LAP 8  
LAP C7   C7   C 0 1 N N N 13.233 1.512 11.468 -7.127  -14.244 -10.965 C7   LAP 9  
LAP C8   C8   C 0 1 N N N 12.736 2.004 10.144 -7.299  -15.512 -11.806 C8   LAP 10 
LAP C9   C9   C 0 1 N N N 11.250 2.069 10.005 -8.450  -16.438 -11.399 C9   LAP 11 
LAP C10  C10  C 0 1 N N N 10.762 2.104 8.587  -8.530  -17.715 -12.240 C10  LAP 12 
LAP C11  C11  C 0 1 N N N 9.327  2.631 8.429  -9.734  -18.595 -11.891 C11  LAP 13 
LAP C12  C12  C 0 1 N N N 8.350  1.590 7.976  -9.837  -19.852 -12.740 C12  LAP 14 
LAP C13  C13  C 0 1 N N N ?      ?     ?      -2.037  -7.890  -13.558 C13  LAP 15 
LAP C14  C14  C 0 1 N N N ?      ?     ?      -0.583  -7.661  -13.947 C14  LAP 16 
LAP C15  C15  C 0 1 N N N ?      ?     ?      0.218   -8.957  -13.899 C15  LAP 17 
LAP C16  C16  C 0 1 N N N ?      ?     ?      -2.036  -12.258 -15.559 C16  LAP 18 
LAP C17  C17  C 0 1 N N N ?      ?     ?      -2.754  -13.075 -16.615 C17  LAP 19 
LAP C18  C18  C 0 1 N N N ?      ?     ?      -4.794  -11.705 -16.242 C18  LAP 20 
LAP C19  C19  C 0 1 N N N ?      ?     ?      -4.969  -13.915 -17.365 C19  LAP 21 
LAP C20  C20  C 0 1 N N N ?      ?     ?      -4.443  -13.792 -14.939 C20  LAP 22 
LAP O3   O3   O 0 1 N N N ?      ?     ?      -0.017  -6.737  -13.014 O3   LAP 23 
LAP O4   O4   O 0 1 N N N ?      ?     ?      -0.345  -9.907  -14.798 O4   LAP 24 
LAP O5   O5   O 0 1 N N N ?      ?     ?      1.787   -11.351 -15.349 O5   LAP 25 
LAP O6   O6   O 0 1 N N N ?      ?     ?      -0.657  -12.180 -15.875 O6   LAP 26 
LAP O7   O7   O 0 1 N N N ?      ?     ?      0.116   -12.000 -13.440 O7   LAP 27 
LAP N8   N8   N 1 1 N N N ?      ?     ?      -4.204  -13.121 -16.298 N8   LAP 28 
LAP P9   P9   P 0 1 N N N ?      ?     ?      0.351   -11.361 -14.909 P9   LAP 29 
LAP H21  1H2  H 0 1 N N N 19.838 2.626 9.519  -2.274  -9.796  -10.253 H21  LAP 30 
LAP H22  2H2  H 0 1 N N N 18.784 3.356 10.824 -3.167  -8.373  -9.669  H22  LAP 31 
LAP H31  1H3  H 0 1 N N N 17.063 2.781 8.670  -4.216  -10.473 -8.907  H31  LAP 32 
LAP H32  2H3  H 0 1 N N N 18.147 1.341 8.841  -5.316  -9.550  -9.928  H32  LAP 33 
LAP H41  1H4  H 0 1 N N N 17.324 0.780 10.814 -3.623  -11.953 -10.807 H41  LAP 34 
LAP H42  2H4  H 0 1 N N N 17.118 2.545 11.313 -4.664  -11.027 -11.888 H42  LAP 35 
LAP H51  1H5  H 0 1 N N N 15.126 2.667 9.999  -5.595  -12.556 -9.402  H51  LAP 36 
LAP H52  2H5  H 0 1 N N N 15.317 0.877 9.610  -6.645  -11.595 -10.446 H52  LAP 37 
LAP H61  1H6  H 0 1 N N N 14.893 0.251 11.760 -5.008  -14.031 -11.332 H61  LAP 38 
LAP H62  2H6  H 0 1 N N N 15.059 1.991 12.358 -6.022  -13.048 -12.392 H62  LAP 39 
LAP H71  1H7  H 0 1 N N N 12.757 0.540 11.662 -8.033  -13.631 -11.017 H71  LAP 40 
LAP H72  2H7  H 0 1 N N N 12.978 2.291 12.202 -7.024  -14.547 -9.915  H72  LAP 41 
LAP H81  1H8  H 0 1 N N N 13.128 3.021 9.999  -7.444  -15.222 -12.854 H81  LAP 42 
LAP H82  2H8  H 0 1 N N N 13.084 1.277 9.395  -6.360  -16.079 -11.773 H82  LAP 43 
LAP H91  1H9  H 0 1 N N N 10.827 1.175 10.486 -8.369  -16.696 -10.337 H91  LAP 44 
LAP H92  2H9  H 0 1 N N N 10.929 3.011 10.474 -9.381  -15.870 -11.507 H92  LAP 45 
LAP H101 1H10 H 0 0 N N N 11.430 2.764 8.015  -7.626  -18.315 -12.083 H101 LAP 46 
LAP H102 2H10 H 0 0 N N N 10.763 1.066 8.223  -8.560  -17.457 -13.305 H102 LAP 47 
LAP H111 1H11 H 0 0 N N N 8.993  3.011 9.406  -10.659 -18.015 -11.982 H111 LAP 48 
LAP H112 2H11 H 0 0 N N N 9.352  3.411 7.654  -9.649  -18.894 -10.839 H112 LAP 49 
LAP H121 1H12 H 0 0 N N N 8.110  1.749 6.914  -10.051 -19.614 -13.786 H121 LAP 50 
LAP H122 2H12 H 0 0 N N N 8.792  0.591 8.107  -10.651 -20.486 -12.373 H122 LAP 51 
LAP H123 3H12 H 0 0 N N N 7.430  1.666 8.574  -8.910  -20.433 -12.699 H123 LAP 52 
LAP H131 1H13 H 0 0 N N N ?      ?     ?      -2.521  -8.603  -14.234 H131 LAP 53 
LAP H132 2H13 H 0 0 N N N ?      ?     ?      -2.597  -6.950  -13.555 H132 LAP 54 
LAP H14  H14  H 0 1 N N N ?      ?     ?      -0.517  -7.191  -14.935 H14  LAP 55 
LAP H151 1H15 H 0 0 N N N ?      ?     ?      0.214   -9.396  -12.896 H151 LAP 56 
LAP H152 2H15 H 0 0 N N N ?      ?     ?      1.255   -8.792  -14.208 H152 LAP 57 
LAP H161 1H16 H 0 0 N N N ?      ?     ?      -2.437  -11.240 -15.541 H161 LAP 58 
LAP H162 2H16 H 0 0 N N N ?      ?     ?      -2.149  -12.697 -14.562 H162 LAP 59 
LAP H171 1H17 H 0 0 N N N ?      ?     ?      -2.410  -14.113 -16.637 H171 LAP 60 
LAP H172 2H17 H 0 0 N N N ?      ?     ?      -2.664  -12.623 -17.606 H172 LAP 61 
LAP H181 1H18 H 0 0 N N N ?      ?     ?      -5.879  -11.792 -16.321 H181 LAP 62 
LAP H182 2H18 H 0 0 N N N ?      ?     ?      -4.505  -11.260 -15.287 H182 LAP 63 
LAP H183 3H18 H 0 0 N N N ?      ?     ?      -4.383  -11.139 -17.079 H183 LAP 64 
LAP H191 1H19 H 0 0 N N N ?      ?     ?      -6.006  -14.006 -17.034 H191 LAP 65 
LAP H192 2H19 H 0 0 N N N ?      ?     ?      -4.904  -13.363 -18.304 H192 LAP 66 
LAP H193 3H19 H 0 0 N N N ?      ?     ?      -4.498  -14.896 -17.452 H193 LAP 67 
LAP H201 1H20 H 0 0 N N N ?      ?     ?      -5.522  -13.876 -14.793 H201 LAP 68 
LAP H202 2H20 H 0 0 N N N ?      ?     ?      -3.973  -14.777 -14.965 H202 LAP 69 
LAP H203 3H20 H 0 0 N N N ?      ?     ?      -3.991  -13.162 -14.170 H203 LAP 70 
LAP HO3  HO3  H 0 1 N N N ?      ?     ?      -0.597  -6.745  -12.238 HO3  LAP 71 
LAP HO7  HO7  H 0 1 N N N ?      ?     ?      0.710   -11.734 -12.707 HO7  LAP 72 
# 
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 
LAP O1  C1   SING N N 1  
LAP O1  C13  SING N N 2  
LAP O2  C1   DOUB N N 3  
LAP C1  C2   SING N N 4  
LAP C2  C3   SING N N 5  
LAP C2  H21  SING N N 6  
LAP C2  H22  SING N N 7  
LAP C3  C4   SING N N 8  
LAP C3  H31  SING N N 9  
LAP C3  H32  SING N N 10 
LAP C4  C5   SING N N 11 
LAP C4  H41  SING N N 12 
LAP C4  H42  SING N N 13 
LAP C5  C6   SING N N 14 
LAP C5  H51  SING N N 15 
LAP C5  H52  SING N N 16 
LAP C6  C7   SING N N 17 
LAP C6  H61  SING N N 18 
LAP C6  H62  SING N N 19 
LAP C7  C8   SING N N 20 
LAP C7  H71  SING N N 21 
LAP C7  H72  SING N N 22 
LAP C8  C9   SING N N 23 
LAP C8  H81  SING N N 24 
LAP C8  H82  SING N N 25 
LAP C9  C10  SING N N 26 
LAP C9  H91  SING N N 27 
LAP C9  H92  SING N N 28 
LAP C10 C11  SING N N 29 
LAP C10 H101 SING N N 30 
LAP C10 H102 SING N N 31 
LAP C11 C12  SING N N 32 
LAP C11 H111 SING N N 33 
LAP C11 H112 SING N N 34 
LAP C12 H121 SING N N 35 
LAP C12 H122 SING N N 36 
LAP C12 H123 SING N N 37 
LAP C13 C14  SING N N 38 
LAP C13 H131 SING N N 39 
LAP C13 H132 SING N N 40 
LAP C14 C15  SING N N 41 
LAP C14 O3   SING N N 42 
LAP C14 H14  SING N N 43 
LAP C15 O4   SING N N 44 
LAP C15 H151 SING N N 45 
LAP C15 H152 SING N N 46 
LAP C16 C17  SING N N 47 
LAP C16 O6   SING N N 48 
LAP C16 H161 SING N N 49 
LAP C16 H162 SING N N 50 
LAP C17 N8   SING N N 51 
LAP C17 H171 SING N N 52 
LAP C17 H172 SING N N 53 
LAP C18 N8   SING N N 54 
LAP C18 H181 SING N N 55 
LAP C18 H182 SING N N 56 
LAP C18 H183 SING N N 57 
LAP C19 N8   SING N N 58 
LAP C19 H191 SING N N 59 
LAP C19 H192 SING N N 60 
LAP C19 H193 SING N N 61 
LAP C20 N8   SING N N 62 
LAP C20 H201 SING N N 63 
LAP C20 H202 SING N N 64 
LAP C20 H203 SING N N 65 
LAP O3  HO3  SING N N 66 
LAP O4  P9   SING N N 67 
LAP O5  P9   DOUB N N 68 
LAP O6  P9   SING N N 69 
LAP O7  P9   SING N N 70 
LAP O7  HO7  SING N N 71 
# 
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 
LAP SMILES           ACDLabs              10.04 O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCC                                                                                                  
LAP InChI            InChI                1.02b InChI=1/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1/fC20H43NO7P/h24H/q+1 
LAP InChIKey         InChI                1.02b BWKILASWCLJPBO-WMXPMNONCV                                                                                                                       
LAP SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCC(=O)OCC(O)CO[P](O)(=O)OCC[N+](C)(C)C                                                                                                
LAP SMILES           CACTVS               3.341 CCCCCCCCCCCC(=O)OCC(O)CO[P](O)(=O)OCC[N+](C)(C)C                                                                                                
LAP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)O                                                                                          
LAP SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O                                                                                                  
# 
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 
LAP "SYSTEMATIC NAME" ACDLabs              10.04 "4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahenicosan-1-aminium 4-oxide"  
LAP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2R)-3-dodecanoyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium 
# 
