data_BUJ
# 
_chem_comp.id                                    BUJ 
_chem_comp.name                                  (3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H46 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-02 
_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                        398.623 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BUJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2RCU 
_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 
BUJ O14  O14  O -1 1 N N N 21.327 9.797  62.931 6.692   -2.604 -1.066 O14  BUJ 1  
BUJ C7   C7   C 0  1 N N N 21.266 9.746  61.679 6.746   -2.697 0.149  C7   BUJ 2  
BUJ O13  O13  O 0  1 N N N 21.887 10.536 60.912 6.802   -3.795 0.675  O13  BUJ 3  
BUJ C4   C4   C 0  1 N N N 20.386 8.661  61.066 6.749   -1.453 1.000  C4   BUJ 4  
BUJ C1   C1   C 0  1 N N R 20.233 8.822  59.551 6.786   -0.218 0.097  C1   BUJ 5  
BUJ C3   C3   C 0  1 N N N 19.098 9.813  59.227 6.900   1.041  0.960  C3   BUJ 6  
BUJ N6   N6   N 1  1 N N N 19.095 10.332 57.843 7.022   2.220  0.092  N6   BUJ 7  
BUJ C12  C12  C 0  1 N N N 20.334 11.075 57.496 5.792   2.377  -0.695 C12  BUJ 8  
BUJ C11  C11  C 0  1 N N N 17.994 11.302 57.746 7.231   3.417  0.918  C11  BUJ 9  
BUJ C10  C10  C 0  1 N N N 18.829 9.219  56.924 8.165   2.045  -0.814 C10  BUJ 10 
BUJ N2   N2   N 0  1 N N N 19.780 7.475  59.229 5.557   -0.155 -0.697 N2   BUJ 11 
BUJ C5   C5   C 0  1 N N N 20.460 6.671  58.417 4.359   -0.110 -0.082 C5   BUJ 12 
BUJ O9   O9   O 0  1 N N N 21.492 6.979  57.805 4.300   -0.044 1.128  O9   BUJ 13 
BUJ C8   C8   C 0  1 N N N 19.800 5.317  58.270 3.091   -0.141 -0.896 C8   BUJ 14 
BUJ C15  C15  C 0  1 N N N 20.786 4.368  57.664 1.882   -0.079 0.039  C15  BUJ 15 
BUJ C16  C16  C 0  1 N N N 20.354 4.022  56.262 0.595   -0.110 -0.789 C16  BUJ 16 
BUJ C17  C17  C 0  1 N N N 19.526 5.098  55.570 -0.614  -0.047 0.146  C17  BUJ 17 
BUJ C18  C18  C 0  1 N N N 19.411 4.633  54.125 -1.901  -0.079 -0.681 C18  BUJ 18 
BUJ C19  C19  C 0  1 N N N 20.806 4.630  53.513 -3.110  -0.016 0.254  C19  BUJ 19 
BUJ C20  C20  C 0  1 N N N 20.838 3.751  52.275 -4.397  -0.048 -0.573 C20  BUJ 20 
BUJ C21  C21  C 0  1 N N N 22.035 4.043  51.385 -5.606  0.015  0.362  C21  BUJ 21 
BUJ C22  C22  C 0  1 N N N 22.041 2.977  50.286 -6.892  -0.016 -0.466 C22  BUJ 22 
BUJ C23  C23  C 0  1 N N N 22.822 3.352  49.033 -8.102  0.046  0.469  C23  BUJ 23 
BUJ C24  C24  C 0  1 N N N 21.879 3.835  47.934 -9.389  0.015  -0.358 C24  BUJ 24 
BUJ C25  C25  C 0  1 N N N 22.330 3.389  46.549 -10.598 0.077  0.577  C25  BUJ 25 
BUJ C26  C26  C 0  1 N N N 21.530 4.055  45.431 -11.884 0.046  -0.250 C26  BUJ 26 
BUJ C27  C27  C 0  1 N N N 22.144 3.735  44.074 -13.094 0.109  0.685  C27  BUJ 27 
BUJ C28  C28  C 0  1 N N N 21.107 3.584  42.976 -14.380 0.077  -0.143 C28  BUJ 28 
BUJ H41  H41  H 0  1 N N N 19.388 8.719  61.526 5.847   -1.429 1.611  H41  BUJ 29 
BUJ H42  H42  H 0  1 N N N 20.867 7.690  61.255 7.626   -1.457 1.646  H42  BUJ 30 
BUJ H1   H1   H 0  1 N N N 21.127 9.187  59.024 7.647   -0.280 -0.569 H1   BUJ 31 
BUJ H31  H31  H 0  1 N N N 19.202 10.673 59.905 6.010   1.137  1.581  H31  BUJ 32 
BUJ H32  H32  H 0  1 N N N 18.157 9.257  59.351 7.782   0.966  1.597  H32  BUJ 33 
BUJ H121 H121 H 0  0 N N N 20.361 11.259 56.412 4.927   2.305  -0.036 H121 BUJ 34 
BUJ H122 H122 H 0  0 N N N 20.347 12.036 58.031 5.795   3.352  -1.184 H122 BUJ 35 
BUJ H123 H123 H 0  0 N N N 21.212 10.480 57.788 5.740   1.593  -1.450 H123 BUJ 36 
BUJ H111 H111 H 0  0 N N N 17.628 11.544 58.755 8.144   3.300  1.503  H111 BUJ 37 
BUJ H112 H112 H 0  0 N N N 18.355 12.219 57.257 7.321   4.291  0.275  H112 BUJ 38 
BUJ H113 H113 H 0  0 N N N 17.175 10.868 57.153 6.383   3.546  1.591  H113 BUJ 39 
BUJ H101 H101 H 0  0 N N N 18.762 9.601  55.895 8.009   1.157  -1.427 H101 BUJ 40 
BUJ H102 H102 H 0  0 N N N 19.646 8.485  56.991 8.255   2.920  -1.458 H102 BUJ 41 
BUJ H103 H103 H 0  0 N N N 17.879 8.737  57.198 9.077   1.928  -0.230 H103 BUJ 42 
BUJ H2   H2   H 0  1 N N N 18.927 7.143  59.633 5.605   -0.147 -1.666 H2   BUJ 43 
BUJ H81  H81  H 0  1 N N N 18.918 5.402  57.619 3.073   0.714  -1.572 H81  BUJ 44 
BUJ H82  H82  H 0  1 N N N 19.480 4.947  59.255 3.055   -1.064 -1.476 H82  BUJ 45 
BUJ H151 H151 H 0  0 N N N 20.833 3.451  58.270 1.900   -0.933 0.714  H151 BUJ 46 
BUJ H152 H152 H 0  0 N N N 21.779 4.840  57.636 1.918   0.844  0.618  H152 BUJ 47 
BUJ H161 H161 H 0  0 N N N 19.743 3.109  56.314 0.577   0.745  -1.465 H161 BUJ 48 
BUJ H162 H162 H 0  0 N N N 21.273 3.903  55.670 0.559   -1.032 -1.369 H162 BUJ 49 
BUJ H171 H171 H 0  0 N N N 20.022 6.078  55.631 -0.595  -0.902 0.822  H171 BUJ 50 
BUJ H172 H172 H 0  0 N N N 18.541 5.227  56.042 -0.577  0.875  0.726  H172 BUJ 51 
BUJ H181 H181 H 0  0 N N N 18.757 5.316  53.563 -1.919  0.776  -1.357 H181 BUJ 52 
BUJ H182 H182 H 0  0 N N N 18.977 3.623  54.085 -1.937  -1.001 -1.261 H182 BUJ 53 
BUJ H191 H191 H 0  0 N N N 21.523 4.241  54.251 -3.092  -0.871 0.930  H191 BUJ 54 
BUJ H192 H192 H 0  0 N N N 21.074 5.658  53.229 -3.073  0.906  0.834  H192 BUJ 55 
BUJ H201 H201 H 0  0 N N N 19.921 3.932  51.696 -4.415  0.807  -1.249 H201 BUJ 56 
BUJ H202 H202 H 0  0 N N N 20.914 2.705  52.607 -4.433  -0.970 -1.153 H202 BUJ 57 
BUJ H211 H211 H 0  0 N N N 22.966 3.996  51.969 -5.587  -0.840 1.037  H211 BUJ 58 
BUJ H212 H212 H 0  0 N N N 21.967 5.052  50.953 -5.569  0.937  0.942  H212 BUJ 59 
BUJ H221 H221 H 0  0 N N N 20.997 2.798  49.988 -6.911  0.839  -1.141 H221 BUJ 60 
BUJ H222 H222 H 0  0 N N N 22.540 2.094  50.711 -6.929  -0.939 -1.046 H222 BUJ 61 
BUJ H231 H231 H 0  0 N N N 23.370 2.469  48.674 -8.083  -0.809 1.145  H231 BUJ 62 
BUJ H232 H232 H 0  0 N N N 23.522 4.163  49.281 -8.065  0.969  1.049  H232 BUJ 63 
BUJ H241 H241 H 0  0 N N N 21.851 4.934  47.956 -9.407  0.870  -1.034 H241 BUJ 64 
BUJ H242 H242 H 0  0 N N N 20.887 3.399  48.124 -9.425  -0.908 -0.938 H242 BUJ 65 
BUJ H251 H251 H 0  0 N N N 22.196 2.300  46.473 -10.579 -0.778 1.253  H251 BUJ 66 
BUJ H252 H252 H 0  0 N N N 23.384 3.681  46.428 -10.561 1.000  1.157  H252 BUJ 67 
BUJ H261 H261 H 0  0 N N N 21.537 5.145  45.582 -11.903 0.901  -0.926 H261 BUJ 68 
BUJ H262 H262 H 0  0 N N N 20.498 3.674  45.455 -11.921 -0.876 -0.830 H262 BUJ 69 
BUJ H271 H271 H 0  0 N N N 22.698 2.788  44.159 -13.075 -0.747 1.360  H271 BUJ 70 
BUJ H272 H272 H 0  0 N N N 22.798 4.576  43.799 -13.057 1.031  1.265  H272 BUJ 71 
BUJ H281 H281 H 0  0 N N N 20.102 3.547  43.422 -15.242 0.122  0.523  H281 BUJ 72 
BUJ H282 H282 H 0  0 N N N 21.172 4.441  42.290 -14.399 0.932  -0.818 H282 BUJ 73 
BUJ H283 H283 H 0  0 N N N 21.295 2.654  42.420 -14.417 -0.845 -0.723 H283 BUJ 74 
# 
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 
BUJ C28 C27  SING N N 1  
BUJ C27 C26  SING N N 2  
BUJ C26 C25  SING N N 3  
BUJ C25 C24  SING N N 4  
BUJ C24 C23  SING N N 5  
BUJ C23 C22  SING N N 6  
BUJ C22 C21  SING N N 7  
BUJ C21 C20  SING N N 8  
BUJ C20 C19  SING N N 9  
BUJ C19 C18  SING N N 10 
BUJ C18 C17  SING N N 11 
BUJ C17 C16  SING N N 12 
BUJ C16 C15  SING N N 13 
BUJ C10 N6   SING N N 14 
BUJ C12 N6   SING N N 15 
BUJ C15 C8   SING N N 16 
BUJ C11 N6   SING N N 17 
BUJ O9  C5   DOUB N N 18 
BUJ N6  C3   SING N N 19 
BUJ C8  C5   SING N N 20 
BUJ C5  N2   SING N N 21 
BUJ C3  C1   SING N N 22 
BUJ N2  C1   SING N N 23 
BUJ C1  C4   SING N N 24 
BUJ O13 C7   DOUB N N 25 
BUJ C4  C7   SING N N 26 
BUJ C7  O14  SING N N 27 
BUJ C4  H41  SING N N 28 
BUJ C4  H42  SING N N 29 
BUJ C1  H1   SING N N 30 
BUJ C3  H31  SING N N 31 
BUJ C3  H32  SING N N 32 
BUJ C12 H121 SING N N 33 
BUJ C12 H122 SING N N 34 
BUJ C12 H123 SING N N 35 
BUJ C11 H111 SING N N 36 
BUJ C11 H112 SING N N 37 
BUJ C11 H113 SING N N 38 
BUJ C10 H101 SING N N 39 
BUJ C10 H102 SING N N 40 
BUJ C10 H103 SING N N 41 
BUJ N2  H2   SING N N 42 
BUJ C8  H81  SING N N 43 
BUJ C8  H82  SING N N 44 
BUJ C15 H151 SING N N 45 
BUJ C15 H152 SING N N 46 
BUJ C16 H161 SING N N 47 
BUJ C16 H162 SING N N 48 
BUJ C17 H171 SING N N 49 
BUJ C17 H172 SING N N 50 
BUJ C18 H181 SING N N 51 
BUJ C18 H182 SING N N 52 
BUJ C19 H191 SING N N 53 
BUJ C19 H192 SING N N 54 
BUJ C20 H201 SING N N 55 
BUJ C20 H202 SING N N 56 
BUJ C21 H211 SING N N 57 
BUJ C21 H212 SING N N 58 
BUJ C22 H221 SING N N 59 
BUJ C22 H222 SING N N 60 
BUJ C23 H231 SING N N 61 
BUJ C23 H232 SING N N 62 
BUJ C24 H241 SING N N 63 
BUJ C24 H242 SING N N 64 
BUJ C25 H251 SING N N 65 
BUJ C25 H252 SING N N 66 
BUJ C26 H261 SING N N 67 
BUJ C26 H262 SING N N 68 
BUJ C27 H271 SING N N 69 
BUJ C27 H272 SING N N 70 
BUJ C28 H281 SING N N 71 
BUJ C28 H282 SING N N 72 
BUJ C28 H283 SING N N 73 
# 
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 
BUJ SMILES           ACDLabs              10.04 [O-]C(=O)CC(NC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C                                                                                                      
BUJ InChI            InChI                1.02b InChI=1/C23H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)24-21(19-23(27)28)20-25(2,3)4/h21H,5-20H2,1-4H3,(H-,24,26,27,28)/t21-/m1/s1/f/h24H 
BUJ InChIKey         InChI                1.02b IUBZDMWVMKIBIS-GNAZDEGEDS                                                                                                                           
BUJ SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C                                                                                                  
BUJ SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)N[CH](CC([O-])=O)C[N+](C)(C)C                                                                                                   
BUJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C                                                                                                  
BUJ SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)NC(CC(=O)[O-])C[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 
BUJ "SYSTEMATIC NAME" ACDLabs              10.04 (3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate  
BUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-3-(hexadecanoylamino)-4-trimethylazaniumyl-butanoate 
# 
