data_TC4
# 
_chem_comp.id                                    TC4 
_chem_comp.name                                  "BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL ESTER GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H35 N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        394.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TC4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OXM 
_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 
TC4 C1   C1   C 0 1 N N N 22.968 49.879 19.985 8.051  -1.776 2.958  C1   TC4 1  
TC4 C2   C2   C 0 1 N N N 23.030 51.139 19.134 8.865  -2.491 4.028  C2   TC4 2  
TC4 C3   C3   C 0 1 N N N 23.294 50.805 17.686 9.199  -1.576 5.206  C3   TC4 3  
TC4 C4   C4   C 0 1 N N N 23.647 52.101 16.970 10.031 -2.301 6.253  C4   TC4 4  
TC4 C5   C5   C 0 1 N N N 21.292 51.823 23.071 6.544  0.725  2.063  C5   TC4 5  
TC4 C6   C6   C 0 1 N N R 20.682 53.166 22.652 5.923  1.937  1.378  C6   TC4 6  
TC4 C7   C7   C 0 1 N N N 21.519 54.949 21.073 4.733  0.557  -0.140 C7   TC4 7  
TC4 C8   C8   C 0 1 N N N 22.203 57.218 20.370 3.649  -0.693 -2.000 C8   TC4 8  
TC4 C9   C9   C 0 1 N N N 20.914 58.010 20.495 2.221  -0.194 -2.194 C9   TC4 9  
TC4 C10  C10  C 0 1 N N N 21.146 59.372 21.131 2.132  0.958  -3.197 C10  TC4 10 
TC4 C11  C11  C 0 1 N N N 19.927 60.047 20.542 0.692  1.395  -3.416 C11  TC4 11 
TC4 C12  C12  C 0 1 N N N 20.144 53.928 23.862 6.888  3.116  1.352  C12  TC4 12 
TC4 C13  C13  C 0 1 N N N 18.505 55.526 23.272 7.011  5.351  0.570  C13  TC4 13 
TC4 C14  C14  C 0 1 N N N 17.408 57.112 21.711 6.796  7.643  -0.379 C14  TC4 14 
TC4 C15  C15  C 0 1 N N N 16.331 57.071 20.627 7.525  7.719  -1.716 C15  TC4 15 
TC4 C16  C16  C 0 1 N N N 16.829 57.633 19.301 6.620  7.371  -2.900 C16  TC4 16 
TC4 C17  C17  C 0 1 N N N 17.005 56.516 18.296 7.357  7.514  -4.223 C17  TC4 17 
TC4 N1   N1   N 0 1 N N N 22.234 56.056 21.255 4.526  0.332  -1.484 N1   TC4 18 
TC4 N2   N2   N 0 1 N N N 17.758 55.775 22.194 6.292  6.318  -0.101 N2   TC4 19 
TC4 O1   O1   O 0 1 N N N 24.158 50.316 22.360 9.962  -0.920 1.251  O1   TC4 20 
TC4 O2   O2   O 0 1 N N N 21.806 51.245 21.866 7.710  0.323  1.367  O2   TC4 21 
TC4 O3   O3   O 0 1 N N N 21.763 53.953 22.120 5.613  1.591  0.026  O3   TC4 22 
TC4 O4   O4   O 0 1 N N N 20.749 54.793 20.119 4.214  -0.068 0.780  O4   TC4 23 
TC4 O5   O5   O 0 1 N N N 18.765 54.125 23.581 6.267  4.205  0.678  O5   TC4 24 
TC4 O6   O6   O 0 1 N N N 18.977 56.411 23.994 8.149  5.480  1.010  O6   TC4 25 
TC4 P1   P1   P 0 1 N N R 22.789 50.012 21.618 8.918  -0.385 2.197  P1   TC4 26 
TC4 H11  1H1  H 0 1 N N N 22.158 49.222 19.590 7.105  -1.413 3.372  H11  TC4 27 
TC4 H12  2H1  H 0 1 N N N 23.873 49.262 19.775 7.809  -2.483 2.158  H12  TC4 28 
TC4 H21  1H2  H 0 1 N N N 22.110 51.759 19.251 8.295  -3.356 4.388  H21  TC4 29 
TC4 H22  2H2  H 0 1 N N N 23.777 51.865 19.530 9.793  -2.871 3.584  H22  TC4 30 
TC4 H31  1H3  H 0 1 N N N 24.069 50.013 17.557 9.754  -0.698 4.858  H31  TC4 31 
TC4 H32  2H3  H 0 1 N N N 22.447 50.260 17.205 8.275  -1.214 5.670  H32  TC4 32 
TC4 H41  1H4  H 0 1 N N N 23.842 51.854 15.900 10.259 -1.630 7.087  H41  TC4 33 
TC4 H42  2H4  H 0 1 N N N 22.871 52.892 17.098 9.493  -3.167 6.651  H42  TC4 34 
TC4 H43  3H4  H 0 1 N N N 24.493 52.645 17.450 10.978 -2.649 5.829  H43  TC4 35 
TC4 H51  1H5  H 0 1 N N N 22.048 51.908 23.885 5.853  -0.124 2.084  H51  TC4 36 
TC4 H52  2H5  H 0 1 N N N 20.583 51.160 23.619 6.842  0.961  3.089  H52  TC4 37 
TC4 H6   H6   H 0 1 N N N 19.852 52.989 21.928 4.979  2.222  1.856  H6   TC4 38 
TC4 H81  1H8  H 0 1 N N N 22.390 56.921 19.311 4.074  -1.057 -2.941 H81  TC4 39 
TC4 H82  2H8  H 0 1 N N N 23.092 57.870 20.533 3.662  -1.517 -1.279 H82  TC4 40 
TC4 H91  1H9  H 0 1 N N N 20.398 58.104 19.510 1.805  0.125  -1.230 H91  TC4 41 
TC4 H92  2H9  H 0 1 N N N 20.135 57.432 21.045 1.605  -1.029 -2.551 H92  TC4 42 
TC4 H101 1H10 H 0 0 N N N 21.262 59.404 22.239 2.563  0.650  -4.157 H101 TC4 43 
TC4 H102 2H10 H 0 0 N N N 22.134 59.856 20.952 2.712  1.817  -2.841 H102 TC4 44 
TC4 H111 1H11 H 0 0 N N N 20.097 61.045 21.008 0.240  1.739  -2.480 H111 TC4 45 
TC4 H112 2H11 H 0 0 N N N 19.811 60.014 19.433 0.650  2.218  -4.136 H112 TC4 46 
TC4 H113 3H11 H 0 0 N N N 18.938 59.562 20.720 0.087  0.570  -3.807 H113 TC4 47 
TC4 H121 1H12 H 0 0 N N N 20.340 53.426 24.838 7.806  2.865  0.811  H121 TC4 48 
TC4 H122 2H12 H 0 0 N N N 20.699 54.867 24.089 7.138  3.442  2.366  H122 TC4 49 
TC4 H141 1H14 H 0 0 N N N 18.311 57.663 21.361 5.951  8.338  -0.348 H141 TC4 50 
TC4 H142 2H14 H 0 0 N N N 17.107 57.779 22.552 7.480  7.902  0.435  H142 TC4 51 
TC4 H151 1H15 H 0 0 N N N 15.923 56.040 20.501 8.391  7.045  -1.706 H151 TC4 52 
TC4 H152 2H15 H 0 0 N N N 15.401 57.588 20.961 7.910  8.738  -1.846 H152 TC4 53 
TC4 H161 1H16 H 0 0 N N N 16.164 58.441 18.914 5.744  8.030  -2.905 H161 TC4 54 
TC4 H162 2H16 H 0 0 N N N 17.760 58.232 19.425 6.253  6.343  -2.808 H162 TC4 55 
TC4 H171 1H17 H 0 0 N N N 17.369 56.927 17.325 8.222  6.844  -4.264 H171 TC4 56 
TC4 H172 2H17 H 0 0 N N N 17.669 55.708 18.682 6.692  7.262  -5.056 H172 TC4 57 
TC4 H173 3H17 H 0 0 N N N 16.073 55.916 18.171 7.709  8.540  -4.368 H173 TC4 58 
TC4 H1   H1   H 0 1 N N N 22.825 56.110 22.037 5.017  0.921  -2.150 H1   TC4 59 
TC4 H2   H2   H 0 1 N N N 17.427 55.007 21.685 5.356  6.086  -0.416 H2   TC4 60 
TC4 HP1  HP1  H 0 1 N Y N 22.294 48.783 22.130 9.269  0.606  3.136  HP1  TC4 61 
# 
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 
TC4 C1  C2   SING N N 1  
TC4 C1  P1   SING N N 2  
TC4 C1  H11  SING N N 3  
TC4 C1  H12  SING N N 4  
TC4 C2  C3   SING N N 5  
TC4 C2  H21  SING N N 6  
TC4 C2  H22  SING N N 7  
TC4 C3  C4   SING N N 8  
TC4 C3  H31  SING N N 9  
TC4 C3  H32  SING N N 10 
TC4 C4  H41  SING N N 11 
TC4 C4  H42  SING N N 12 
TC4 C4  H43  SING N N 13 
TC4 C5  C6   SING N N 14 
TC4 C5  O2   SING N N 15 
TC4 C5  H51  SING N N 16 
TC4 C5  H52  SING N N 17 
TC4 C6  C12  SING N N 18 
TC4 C6  O3   SING N N 19 
TC4 C6  H6   SING N N 20 
TC4 C7  N1   SING N N 21 
TC4 C7  O3   SING N N 22 
TC4 C7  O4   DOUB N N 23 
TC4 C8  C9   SING N N 24 
TC4 C8  N1   SING N N 25 
TC4 C8  H81  SING N N 26 
TC4 C8  H82  SING N N 27 
TC4 C9  C10  SING N N 28 
TC4 C9  H91  SING N N 29 
TC4 C9  H92  SING N N 30 
TC4 C10 C11  SING N N 31 
TC4 C10 H101 SING N N 32 
TC4 C10 H102 SING N N 33 
TC4 C11 H111 SING N N 34 
TC4 C11 H112 SING N N 35 
TC4 C11 H113 SING N N 36 
TC4 C12 O5   SING N N 37 
TC4 C12 H121 SING N N 38 
TC4 C12 H122 SING N N 39 
TC4 C13 N2   SING N N 40 
TC4 C13 O5   SING N N 41 
TC4 C13 O6   DOUB N N 42 
TC4 C14 C15  SING N N 43 
TC4 C14 N2   SING N N 44 
TC4 C14 H141 SING N N 45 
TC4 C14 H142 SING N N 46 
TC4 C15 C16  SING N N 47 
TC4 C15 H151 SING N N 48 
TC4 C15 H152 SING N N 49 
TC4 C16 C17  SING N N 50 
TC4 C16 H161 SING N N 51 
TC4 C16 H162 SING N N 52 
TC4 C17 H171 SING N N 53 
TC4 C17 H172 SING N N 54 
TC4 C17 H173 SING N N 55 
TC4 N1  H1   SING N N 56 
TC4 N2  H2   SING N N 57 
TC4 O1  P1   DOUB N N 58 
TC4 O2  P1   SING N N 59 
TC4 HP1 P1   SING N N 60 
# 
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 
TC4 SMILES           ACDLabs              10.04 O=P(OCC(OC(=O)NCCCC)COC(=O)NCCCC)CCCC                                                                                                                  
TC4 InChI            InChI                1.02b InChI=1/C17H35N2O6P/c1-4-7-10-18-16(20)23-13-15(14-24-26(22)12-9-6-3)25-17(21)19-11-8-5-2/h15,26H,4-14H2,1-3H3,(H,18,20)(H,19,21)/t15-/m1/s1/f/h18-19H 
TC4 InChIKey         InChI                1.02b QWIXWBNJNKHHHW-ZGRTYWQWDV                                                                                                                              
TC4 SMILES_CANONICAL CACTVS               3.341 CCCCNC(=O)OC[C@H](CO[P@H](=O)CCCC)OC(=O)NCCCC                                                                                                          
TC4 SMILES           CACTVS               3.341 CCCCNC(=O)OC[CH](CO[PH](=O)CCCC)OC(=O)NCCCC                                                                                                            
TC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)OC[C@H](CO[P@H](=O)CCCC)OC(=O)NCCCC                                                                                                          
TC4 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)OCC(COP(=O)CCCC)OC(=O)NCCCC                                                                                                                  
# 
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 
TC4 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2,3-bis[(butylcarbamoyl)oxy]propyl (S)-butylphosphinate"                    
TC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-(butylcarbamoyloxy)-3-butylphosphonoyloxy-propan-2-yl] N-butylcarbamate" 
# 
