data_BEQ
# 
_chem_comp.id                                    BEQ 
_chem_comp.name                                  "N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-1-PROPANAMINIUM INNER SALT" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H38 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE, COCOAMIDOPROPYLBETAINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-12 
_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                        342.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEQ 
_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        1YBK 
_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 
BEQ N1   N1   N 1  1 N N N 46.990 28.905 25.362 12.576 -5.579 6.417  N1   BEQ 1  
BEQ CB   CB   C 0  1 N N N 46.842 29.533 23.994 13.523 -5.432 7.616  CB   BEQ 2  
BEQ CG   CG   C 0  1 N N N 46.225 29.693 26.369 12.282 -7.073 6.222  CG   BEQ 3  
BEQ CD   CD   C 0  1 N N N 48.457 28.791 25.793 13.308 -5.070 5.167  CD   BEQ 4  
BEQ CE   CE   C 0  1 N N N 49.638 29.240 24.969 12.522 -5.137 3.865  CE   BEQ 5  
BEQ OE1  OE1  O -1 1 N N N 50.265 30.329 25.460 11.447 -4.478 3.828  OE1  BEQ 6  
BEQ OE2  OE2  O 0  1 N N N 49.991 28.670 23.960 13.055 -5.857 2.973  OE2  BEQ 7  
BEQ C1   C1   C 0  1 N N N 46.599 27.451 25.446 11.322 -4.819 6.639  C1   BEQ 8  
BEQ C2   C2   C 0  1 N N N 46.079 26.622 24.269 11.656 -3.340 6.788  C2   BEQ 9  
BEQ C3   C3   C 0  1 N N N 44.575 26.848 24.205 10.418 -2.492 7.069  C3   BEQ 10 
BEQ N2   N2   N 0  1 N N N 44.006 26.076 23.126 9.457  -2.609 5.996  N2   BEQ 11 
BEQ C4   C4   C 0  1 N N N 43.633 24.815 23.236 9.446  -1.770 4.890  C4   BEQ 12 
BEQ O    O    O 0  1 N N N 44.424 23.887 23.101 10.231 -0.847 4.691  O    BEQ 13 
BEQ C5   C5   C 0  1 N N N ?      ?      ?      8.324  -2.129 3.931  C5   BEQ 14 
BEQ C6   C6   C 0  1 N N N ?      ?      ?      8.291  -1.219 2.705  C6   BEQ 15 
BEQ C7   C7   C 0  1 N N N ?      ?      ?      7.130  -1.578 1.777  C7   BEQ 16 
BEQ C8   C8   C 0  1 N N N ?      ?      ?      7.116  -0.689 0.533  C8   BEQ 17 
BEQ C9   C9   C 0  1 N N N ?      ?      ?      5.973  -1.071 -0.411 C9   BEQ 18 
BEQ C10  C10  C 0  1 N N N ?      ?      ?      5.941  -0.160 -1.639 C10  BEQ 19 
BEQ C11  C11  C 0  1 N N N ?      ?      ?      4.808  -0.493 -2.616 C11  BEQ 20 
BEQ C12  C12  C 0  1 N N N ?      ?      ?      4.712  0.402  -3.856 C12  BEQ 21 
BEQ C13  C13  C 0  1 N N N ?      ?      ?      3.529  0.056  -4.763 C13  BEQ 22 
BEQ C14  C14  C 0  1 N N N ?      ?      ?      3.440  0.948  -6.004 C14  BEQ 23 
BEQ C15  C15  C 0  1 N N N ?      ?      ?      2.225  0.657  -6.872 C15  BEQ 24 
BEQ HB1  1HB  H 0  1 N N N 46.806 30.628 24.094 12.939 -5.593 8.524  HB1  BEQ 25 
BEQ HB2  2HB  H 0  1 N N N 47.700 29.251 23.366 14.308 -6.183 7.516  HB2  BEQ 26 
BEQ HB3  3HB  H 0  1 N N N 45.912 29.177 23.526 13.939 -4.423 7.592  HB3  BEQ 27 
BEQ HG1  1HG  H 0  1 N N N 46.036 29.071 27.256 13.124 -7.511 5.684  HG1  BEQ 28 
BEQ HG2  2HG  H 0  1 N N N 46.808 30.579 26.660 12.170 -7.523 7.210  HG2  BEQ 29 
BEQ HG3  3HG  H 0  1 N N N 45.266 30.011 25.934 11.359 -7.159 5.645  HG3  BEQ 30 
BEQ HD1  1HD  H 0  1 N N N 48.521 29.385 26.717 13.586 -4.033 5.378  HD1  BEQ 31 
BEQ HD2  2HD  H 0  1 N N N 48.595 27.700 25.778 14.217 -5.673 5.080  HD2  BEQ 32 
BEQ H11  1H1  H 0  1 N N N 47.514 26.934 25.769 10.859 -5.234 7.539  H11  BEQ 33 
BEQ H12  2H1  H 0  1 N N N 45.702 27.508 26.080 10.680 -5.008 5.774  H12  BEQ 34 
BEQ H21  1H2  H 0  1 N N N 46.556 26.946 23.332 12.391 -3.203 7.591  H21  BEQ 35 
BEQ H22  2H2  H 0  1 N N N 46.312 25.556 24.404 12.123 -2.978 5.864  H22  BEQ 36 
BEQ H31  1H3  H 0  1 N N N 44.119 26.535 25.156 9.947  -2.828 7.998  H31  BEQ 37 
BEQ H32  2H3  H 0  1 N N N 44.377 27.916 24.030 10.695 -1.440 7.201  H32  BEQ 38 
BEQ HN2  HN2  H 0  1 N N N 43.887 26.525 22.240 8.752  -3.335 6.074  HN2  BEQ 39 
BEQ H51  1H5  H 0  1 N N N ?      ?      ?      7.374  -2.060 4.475  H51  BEQ 40 
BEQ H52  2H5  H 0  1 N N N ?      ?      ?      8.460  -3.171 3.620  H52  BEQ 41 
BEQ H61  1H6  H 0  1 N N N ?      ?      ?      9.239  -1.300 2.159  H61  BEQ 42 
BEQ H62  2H6  H 0  1 N N N ?      ?      ?      8.199  -0.173 3.024  H62  BEQ 43 
BEQ H71  1H7  H 0  1 N N N ?      ?      ?      6.181  -1.469 2.317  H71  BEQ 44 
BEQ H72  2H7  H 0  1 N N N ?      ?      ?      7.212  -2.630 1.477  H72  BEQ 45 
BEQ H81  1H8  H 0  1 N N N ?      ?      ?      7.010  0.361  0.832  H81  BEQ 46 
BEQ H82  2H8  H 0  1 N N N ?      ?      ?      8.074  -0.780 0.006  H82  BEQ 47 
BEQ H91  1H9  H 0  1 N N N ?      ?      ?      6.092  -2.113 -0.729 H91  BEQ 48 
BEQ H92  2H9  H 0  1 N N N ?      ?      ?      5.024  -1.003 0.133  H92  BEQ 49 
BEQ H101 1H10 H 0  0 N N N ?      ?      ?      6.891  -0.253 -2.180 H101 BEQ 50 
BEQ H102 2H10 H 0  0 N N N ?      ?      ?      5.869  0.888  -1.324 H102 BEQ 51 
BEQ H111 1H11 H 0  0 N N N ?      ?      ?      4.926  -1.535 -2.939 H111 BEQ 52 
BEQ H112 2H11 H 0  0 N N N ?      ?      ?      3.852  -0.444 -2.080 H112 BEQ 53 
BEQ H121 1H12 H 0  0 N N N ?      ?      ?      4.612  1.441  -3.517 H121 BEQ 54 
BEQ H122 2H12 H 0  0 N N N ?      ?      ?      5.650  0.352  -4.418 H122 BEQ 55 
BEQ H131 1H13 H 0  0 N N N ?      ?      ?      3.588  -0.991 -5.079 H131 BEQ 56 
BEQ H132 2H13 H 0  0 N N N ?      ?      ?      2.597  0.165  -4.195 H132 BEQ 57 
BEQ H141 1H14 H 0  0 N N N ?      ?      ?      3.393  1.994  -5.678 H141 BEQ 58 
BEQ H142 2H14 H 0  0 N N N ?      ?      ?      4.351  0.844  -6.605 H142 BEQ 59 
BEQ H151 1H15 H 0  0 N N N ?      ?      ?      2.285  -0.336 -7.326 H151 BEQ 60 
BEQ H152 2H15 H 0  0 N N N ?      ?      ?      2.161  1.388  -7.685 H152 BEQ 61 
BEQ H153 3H15 H 0  0 N N N ?      ?      ?      1.301  0.717  -6.289 H153 BEQ 62 
# 
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 
BEQ N1  CB   SING N N 1  
BEQ N1  CG   SING N N 2  
BEQ N1  CD   SING N N 3  
BEQ N1  C1   SING N N 4  
BEQ CB  HB1  SING N N 5  
BEQ CB  HB2  SING N N 6  
BEQ CB  HB3  SING N N 7  
BEQ CG  HG1  SING N N 8  
BEQ CG  HG2  SING N N 9  
BEQ CG  HG3  SING N N 10 
BEQ CD  CE   SING N N 11 
BEQ CD  HD1  SING N N 12 
BEQ CD  HD2  SING N N 13 
BEQ CE  OE1  SING N N 14 
BEQ CE  OE2  DOUB N N 15 
BEQ C1  C2   SING N N 16 
BEQ C1  H11  SING N N 17 
BEQ C1  H12  SING N N 18 
BEQ C2  C3   SING N N 19 
BEQ C2  H21  SING N N 20 
BEQ C2  H22  SING N N 21 
BEQ C3  N2   SING N N 22 
BEQ C3  H31  SING N N 23 
BEQ C3  H32  SING N N 24 
BEQ N2  C4   SING N N 25 
BEQ N2  HN2  SING N N 26 
BEQ C4  O    DOUB N N 27 
BEQ C4  C5   SING N N 28 
BEQ C5  C6   SING N N 29 
BEQ C5  H51  SING N N 30 
BEQ C5  H52  SING N N 31 
BEQ C6  C7   SING N N 32 
BEQ C6  H61  SING N N 33 
BEQ C6  H62  SING N N 34 
BEQ C7  C8   SING N N 35 
BEQ C7  H71  SING N N 36 
BEQ C7  H72  SING N N 37 
BEQ C8  C9   SING N N 38 
BEQ C8  H81  SING N N 39 
BEQ C8  H82  SING N N 40 
BEQ C9  C10  SING N N 41 
BEQ C9  H91  SING N N 42 
BEQ C9  H92  SING N N 43 
BEQ C10 C11  SING N N 44 
BEQ C10 H101 SING N N 45 
BEQ C10 H102 SING N N 46 
BEQ C11 C12  SING N N 47 
BEQ C11 H111 SING N N 48 
BEQ C11 H112 SING N N 49 
BEQ C12 C13  SING N N 50 
BEQ C12 H121 SING N N 51 
BEQ C12 H122 SING N N 52 
BEQ C13 C14  SING N N 53 
BEQ C13 H131 SING N N 54 
BEQ C13 H132 SING N N 55 
BEQ C14 C15  SING N N 56 
BEQ C14 H141 SING N N 57 
BEQ C14 H142 SING N N 58 
BEQ C15 H151 SING N N 59 
BEQ C15 H152 SING N N 60 
BEQ C15 H153 SING N N 61 
# 
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 
BEQ SMILES           ACDLabs              10.04 [O-]C(=O)C[N+](CCCNC(=O)CCCCCCCCCCC)(C)C                                                                                 
BEQ InChI            InChI                1.02b InChI=1/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/f/h20H 
BEQ InChIKey         InChI                1.02b MRUAUOIMASANKQ-UYBDAZJACZ                                                                                                
BEQ SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O                                                                                 
BEQ SMILES           CACTVS               3.341 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O                                                                                 
BEQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]                                                                                 
BEQ SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[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 
BEQ "SYSTEMATIC NAME" ACDLabs              10.04 {[3-(dodecanoylamino)propyl](dimethyl)ammonio}acetate     
BEQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[3-(dodecanoylamino)propyl-dimethyl-azaniumyl]ethanoate 
# 
