data_SCK
# 
_chem_comp.id                                    SCK 
_chem_comp.name                                  "2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H30 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SUCCINYLDICHOLINE 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2006-06-14 
_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                        290.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SCK 
_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        2HA2 
_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 
SCK O13  O13  O 0 1 N N N 30.867 23.033 11.853 -1.567 -1.809 0.638  O13  SCK 1  
SCK C12  C12  C 0 1 N N N 29.863 22.352 11.743 -1.802 -0.624 0.648  C12  SCK 2  
SCK O14  O14  O 0 1 N N N 28.980 22.207 12.882 -3.072 -0.191 0.652  O14  SCK 3  
SCK C15  C15  C 0 1 N N N 28.621 20.906 13.325 -4.165 -1.147 0.643  C15  SCK 4  
SCK C16  C16  C 0 1 N N N 27.326 20.993 14.114 -5.499 -0.397 0.650  C16  SCK 5  
SCK N17  N17  N 1 1 N N N 26.850 19.630 14.360 -5.665 0.317  -0.624 N17  SCK 6  
SCK C20  C20  C 0 1 N N N 27.620 19.025 15.450 -5.549 -0.635 -1.737 C20  SCK 7  
SCK C19  C19  C 0 1 N N N 25.431 19.667 14.719 -4.625 1.346  -0.748 C19  SCK 8  
SCK C18  C18  C 0 1 N N N 27.031 18.839 13.141 -6.989 0.952  -0.659 C18  SCK 9  
SCK C11  C11  C 0 1 N N N 29.536 21.672 10.440 -0.667 0.369  0.657  C11  SCK 10 
SCK C6   C6   C 0 1 N N N 30.412 22.266 9.352  0.666  -0.381 0.650  C6   SCK 11 
SCK C5   C5   C 0 1 N N N 31.777 21.644 9.439  1.801  0.611  0.659  C5   SCK 12 
SCK O7   O7   O 0 1 N N N 31.898 20.442 9.573  1.566  1.796  0.670  O7   SCK 13 
SCK O4   O4   O 0 1 N N N 32.962 22.473 9.366  3.071  0.178  0.656  O4   SCK 14 
SCK C3   C3   C 0 1 N N N 34.155 21.943 8.801  4.164  1.134  0.664  C3   SCK 15 
SCK C2   C2   C 0 1 N N N 34.990 23.074 8.218  5.498  0.384  0.658  C2   SCK 16 
SCK N1   N1   N 1 1 N N N 35.794 23.676 9.280  5.666  -0.305 -0.629 N1   SCK 17 
SCK C8   C8   C 0 1 N N N 36.464 22.612 10.032 5.515  0.662  -1.725 C8   SCK 18 
SCK C9   C9   C 0 1 N N N 36.793 24.573 8.697  7.004  -0.908 -0.690 C9   SCK 19 
SCK C10  C10  C 0 1 N N N 34.925 24.443 10.173 4.648  -1.356 -0.759 C10  SCK 20 
SCK H151 1H15 H 0 0 N N N 29.418 20.497 13.963 -4.100 -1.780 1.528  H151 SCK 21 
SCK H152 2H15 H 0 0 N N N 28.481 20.245 12.457 -4.100 -1.765 -0.252 H152 SCK 22 
SCK H161 1H16 H 0 0 N N N 26.574 21.562 13.548 -5.509 0.319  1.471  H161 SCK 23 
SCK H162 2H16 H 0 0 N N N 27.504 21.506 15.071 -6.315 -1.108 0.777  H162 SCK 24 
SCK H201 1H20 H 0 0 N N N 27.175 18.056 15.719 -4.566 -1.106 -1.710 H201 SCK 25 
SCK H202 2H20 H 0 0 N N N 27.603 19.692 16.325 -6.321 -1.398 -1.644 H202 SCK 26 
SCK H203 3H20 H 0 0 N N N 28.660 18.873 15.125 -5.672 -0.105 -2.682 H203 SCK 27 
SCK H191 1H19 H 0 0 N N N 24.927 18.778 14.312 -4.874 2.017  -1.570 H191 SCK 28 
SCK H192 2H19 H 0 0 N N N 24.971 20.574 14.301 -4.564 1.915  0.179  H192 SCK 29 
SCK H193 3H19 H 0 0 N N N 25.329 19.676 15.814 -3.664 0.870  -0.946 H193 SCK 30 
SCK H181 1H18 H 0 0 N N N 26.185 18.146 13.025 -7.761 0.188  -0.567 H181 SCK 31 
SCK H182 2H18 H 0 0 N N N 27.968 18.266 13.211 -7.076 1.658  0.167  H182 SCK 32 
SCK H183 3H18 H 0 0 N N N 27.076 19.510 12.271 -7.113 1.482  -1.604 H183 SCK 33 
SCK H111 1H11 H 0 0 N N N 28.475 21.824 10.193 -0.732 1.002  -0.228 H111 SCK 34 
SCK H112 2H11 H 0 0 N N N 29.729 20.592 10.525 -0.732 0.987  1.552  H112 SCK 35 
SCK H61  1H6  H 0 1 N N N 30.488 23.355 9.486  0.731  -1.015 1.535  H61  SCK 36 
SCK H62  2H6  H 0 1 N N N 29.971 22.058 8.366  0.731  -1.000 -0.245 H62  SCK 37 
SCK H31  1H3  H 0 1 N N N 33.897 21.231 8.003  4.099  1.767  -0.220 H31  SCK 38 
SCK H32  2H3  H 0 1 N N N 34.732 21.427 9.583  4.099  1.752  1.559  H32  SCK 39 
SCK H21  1H2  H 0 1 N N N 34.327 23.835 7.781  6.314  1.092  0.800  H21  SCK 40 
SCK H22  2H2  H 0 1 N N N 35.653 22.677 7.435  5.507  -0.348 1.465  H22  SCK 41 
SCK H81  1H8  H 0 1 N N N 35.833 22.310 10.881 6.270  1.442  -1.628 H81  SCK 42 
SCK H82  2H8  H 0 1 N N N 37.430 22.981 10.407 5.640  0.151  -2.680 H82  SCK 43 
SCK H83  3H8  H 0 1 N N N 36.632 21.747 9.374  4.522  1.110  -1.680 H83  SCK 44 
SCK H91  1H9  H 0 1 N N N 37.780 24.088 8.721  7.116  -1.625 0.123  H91  SCK 45 
SCK H92  2H9  H 0 1 N N N 36.829 25.507 9.276  7.129  -1.419 -1.645 H92  SCK 46 
SCK H93  3H9  H 0 1 N N N 36.521 24.798 7.655  7.759  -0.128 -0.593 H93  SCK 47 
SCK H101 1H10 H 0 0 N N N 34.007 23.870 10.373 3.664  -0.898 -0.863 H101 SCK 48 
SCK H102 2H10 H 0 0 N N N 34.664 25.400 9.698  4.862  -1.961 -1.640 H102 SCK 49 
SCK H103 3H10 H 0 0 N N N 35.450 24.635 11.120 4.663  -1.987 0.129  H103 SCK 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 
SCK O13 C12  DOUB N N 1  
SCK C12 O14  SING N N 2  
SCK C12 C11  SING N N 3  
SCK O14 C15  SING N N 4  
SCK C15 C16  SING N N 5  
SCK C15 H151 SING N N 6  
SCK C15 H152 SING N N 7  
SCK C16 N17  SING N N 8  
SCK C16 H161 SING N N 9  
SCK C16 H162 SING N N 10 
SCK N17 C20  SING N N 11 
SCK N17 C19  SING N N 12 
SCK N17 C18  SING N N 13 
SCK C20 H201 SING N N 14 
SCK C20 H202 SING N N 15 
SCK C20 H203 SING N N 16 
SCK C19 H191 SING N N 17 
SCK C19 H192 SING N N 18 
SCK C19 H193 SING N N 19 
SCK C18 H181 SING N N 20 
SCK C18 H182 SING N N 21 
SCK C18 H183 SING N N 22 
SCK C11 C6   SING N N 23 
SCK C11 H111 SING N N 24 
SCK C11 H112 SING N N 25 
SCK C6  C5   SING N N 26 
SCK C6  H61  SING N N 27 
SCK C6  H62  SING N N 28 
SCK C5  O7   DOUB N N 29 
SCK C5  O4   SING N N 30 
SCK O4  C3   SING N N 31 
SCK C3  C2   SING N N 32 
SCK C3  H31  SING N N 33 
SCK C3  H32  SING N N 34 
SCK C2  N1   SING N N 35 
SCK C2  H21  SING N N 36 
SCK C2  H22  SING N N 37 
SCK N1  C8   SING N N 38 
SCK N1  C9   SING N N 39 
SCK N1  C10  SING N N 40 
SCK C8  H81  SING N N 41 
SCK C8  H82  SING N N 42 
SCK C8  H83  SING N N 43 
SCK C9  H91  SING N N 44 
SCK C9  H92  SING N N 45 
SCK C9  H93  SING N N 46 
SCK C10 H101 SING N N 47 
SCK C10 H102 SING N N 48 
SCK C10 H103 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 
SCK SMILES           ACDLabs              10.04 O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C                                                 
SCK InChI            InChI                1.02b InChI=1/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 
SCK InChIKey         InChI                1.02b AXOIZCJOOAYSMI-UHFFFAOYAC                                                                
SCK SMILES_CANONICAL CACTVS               3.341 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C                                                 
SCK SMILES           CACTVS               3.341 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C                                                 
SCK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C                                                 
SCK SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](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 
SCK "SYSTEMATIC NAME" ACDLabs              10.04 "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)" 
SCK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trimethyl-[2-[4-oxo-4-(2-trimethylazaniumylethoxy)butanoyl]oxyethyl]azanium 
# 
