data_TWN
# 
_chem_comp.id                                    TWN 
_chem_comp.name                                  "(3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUTYL LAURATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H42 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-12 
_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                        354.567 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TWN 
_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        2IVD 
_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 
TWN OAG  OAG  O 0 1 N N N 82.251 7.672  62.713 -0.434  1.342  -0.490 OAG  TWN 1  
TWN CAE  CAE  C 0 1 N N N 81.113 7.727  62.271 -0.518  0.303  0.122  CAE  TWN 2  
TWN OAI  OAI  O 0 1 N N N 80.095 7.394  63.090 -1.723  -0.179 0.463  OAI  TWN 3  
TWN CAJ  CAJ  C 0 1 N N N 80.639 7.176  64.386 -2.926  0.547  0.097  CAJ  TWN 4  
TWN CAM  CAM  C 0 1 N N N 79.456 6.923  65.299 -4.154  -0.214 0.602  CAM  TWN 5  
TWN CAH  CAH  C 0 1 N N S 79.961 6.656  66.698 -5.422  0.551  0.217  CAH  TWN 6  
TWN CAO  CAO  C 0 1 N N N 81.212 5.809  66.674 -5.449  1.895  0.949  CAO  TWN 7  
TWN CAB  CAB  C 0 1 N N S 78.899 6.046  67.592 -6.652  -0.269 0.610  CAB  TWN 8  
TWN OAA  OAA  O 0 1 N N N 79.279 6.342  68.929 -6.679  -1.507 -0.117 OAA  TWN 9  
TWN CAD  CAD  C 0 1 N N N 79.946 5.179  69.388 -8.029  -1.849 -0.451 CAD  TWN 10 
TWN CAF  CAF  C 0 1 N N R 79.005 4.079  68.977 -8.940  -0.716 0.069  CAF  TWN 11 
TWN CAN  CAN  C 0 1 N N N 79.733 2.745  68.879 -10.048 -0.402 -0.939 CAN  TWN 12 
TWN CAC  CAC  C 0 1 N N S 78.532 4.563  67.615 -7.948  0.474  0.197  CAC  TWN 13 
TWN CAK  CAK  C 0 1 N N N 79.126 3.746  66.477 -7.769  1.189  -1.143 CAK  TWN 14 
TWN CAL  CAL  C 0 1 N N N 80.845 8.168  60.834 0.731   -0.450 0.501  CAL  TWN 15 
TWN CAP  CAP  C 0 1 N N N 82.006 8.968  60.257 1.958   0.310  -0.004 CAP  TWN 16 
TWN CAW  CAW  C 0 1 N N N 81.881 9.076  58.745 3.226   -0.455 0.381  CAW  TWN 17 
TWN CAS  CAS  C 0 1 N N N 81.949 10.519 58.272 4.454   0.306  -0.123 CAS  TWN 18 
TWN CAX  CAX  C 0 1 N N N 81.118 11.438 59.157 5.722   -0.460 0.262  CAX  TWN 19 
TWN CAT  CAT  C 0 1 N N N 80.440 12.527 58.337 6.950   0.301  -0.243 CAT  TWN 20 
TWN CAU  CAU  C 0 1 N N N 79.014 12.774 58.802 8.217   -0.464 0.143  CAU  TWN 21 
TWN CAV  CAV  C 0 1 N N N 78.018 12.625 57.659 9.445   0.296  -0.362 CAV  TWN 22 
TWN CAR  CAR  C 0 1 N N N 77.458 13.973 57.199 10.713  -0.469 0.023  CAR  TWN 23 
TWN CAQ  CAQ  C 0 1 N N N 75.937 14.062 57.350 11.941  0.292  -0.481 CAQ  TWN 24 
TWN CAY  CAY  C 0 1 N N N 75.220 13.707 56.058 13.209  -0.473 -0.096 CAY  TWN 25 
TWN HAJ1 1HAJ H 0 0 N N N 81.229 8.041  64.724 -2.903  1.539  0.548  HAJ1 TWN 26 
TWN HAJ2 2HAJ H 0 0 N N N 81.317 6.310  64.381 -2.978  0.642  -0.987 HAJ2 TWN 27 
TWN HAM1 1HAM H 0 0 N N N 78.888 6.053  64.937 -4.178  -1.206 0.151  HAM1 TWN 28 
TWN HAM2 2HAM H 0 0 N N N 78.799 7.805  65.306 -4.102  -0.309 1.686  HAM2 TWN 29 
TWN HAH  HAH  H 0 1 N N N 80.218 7.632  67.135 -5.429  0.724  -0.860 HAH  TWN 30 
TWN HAO1 1HAO H 0 0 N N N 81.022 4.860  67.196 -4.572  2.479  0.668  HAO1 TWN 31 
TWN HAO2 2HAO H 0 0 N N N 82.029 6.347  67.177 -6.352  2.440  0.674  HAO2 TWN 32 
TWN HAO3 3HAO H 0 0 N N N 81.496 5.603  65.631 -5.441  1.722  2.025  HAO3 TWN 33 
TWN HAB  HAB  H 0 1 N N N 78.000 6.491  67.140 -6.651  -0.460 1.683  HAB  TWN 34 
TWN HAD1 1HAD H 0 0 N N N 80.153 5.194  70.468 -8.131  -1.938 -1.533 HAD1 TWN 35 
TWN HAD2 2HAD H 0 0 N N N 80.937 5.065  68.924 -8.301  -2.791 0.026  HAD2 TWN 36 
TWN HAF  HAF  H 0 1 N N N 78.185 3.900  69.688 -9.362  -0.973 1.040  HAF  TWN 37 
TWN HAN1 1HAN H 0 0 N N N 79.119 1.958  69.341 -10.670 -1.286 -1.082 HAN1 TWN 38 
TWN HAN2 2HAN H 0 0 N N N 80.697 2.814  69.404 -10.660 0.416  -0.561 HAN2 TWN 39 
TWN HAN3 3HAN H 0 0 N N N 79.909 2.499  67.821 -9.602  -0.114 -1.891 HAN3 TWN 40 
TWN HAC  HAC  H 0 1 N N N 77.451 4.430  67.463 -8.268  1.170  0.972  HAC  TWN 41 
TWN HAK1 1HAK H 0 0 N N N 78.442 2.924  66.220 -8.726  1.595  -1.470 HAK1 TWN 42 
TWN HAK2 2HAK H 0 0 N N N 80.096 3.332  66.790 -7.050  2.000  -1.029 HAK2 TWN 43 
TWN HAK3 3HAK H 0 0 N N N 79.269 4.391  65.598 -7.402  0.481  -1.887 HAK3 TWN 44 
TWN HAL1 1HAL H 0 0 N N N 79.954 8.813  60.835 0.707   -1.442 0.050  HAL1 TWN 45 
TWN HAL2 2HAL H 0 0 N N N 80.693 7.272  60.214 0.782   -0.545 1.585  HAL2 TWN 46 
TWN HAP1 1HAP H 0 0 N N N 82.948 8.454  60.500 1.982   1.302  0.447  HAP1 TWN 47 
TWN HAP2 2HAP H 0 0 N N N 81.999 9.978  60.692 1.907   0.405  -1.088 HAP2 TWN 48 
TWN HAW1 1HAW H 0 0 N N N 80.903 8.666  58.452 3.203   -1.447 -0.070 HAW1 TWN 49 
TWN HAW2 2HAW H 0 0 N N N 82.706 8.515  58.282 3.278   -0.550 1.466  HAW2 TWN 50 
TWN HAS1 1HAS H 0 0 N N N 81.546 10.567 57.250 4.477   1.298  0.328  HAS1 TWN 51 
TWN HAS2 2HAS H 0 0 N N N 82.997 10.852 58.301 4.402   0.401  -1.208 HAS2 TWN 52 
TWN HAX1 1HAX H 0 0 N N N 81.786 11.916 59.888 5.698   -1.452 -0.189 HAX1 TWN 53 
TWN HAX2 2HAX H 0 0 N N N 80.346 10.841 59.664 5.773   -0.555 1.347  HAX2 TWN 54 
TWN HAT1 1HAT H 0 0 N N N 80.408 12.199 57.288 6.973   1.293  0.208  HAT1 TWN 55 
TWN HAT2 2HAT H 0 0 N N N 81.014 13.459 58.445 6.898   0.396  -1.327 HAT2 TWN 56 
TWN HAU1 1HAU H 0 0 N N N 78.949 13.803 59.185 8.194   -1.456 -0.308 HAU1 TWN 57 
TWN HAU2 2HAU H 0 0 N N N 78.766 12.043 59.586 8.269   -0.559 1.227  HAU2 TWN 58 
TWN HAV1 1HAV H 0 0 N N N 77.177 12.014 58.020 9.469   1.288  0.089  HAV1 TWN 59 
TWN HAV2 2HAV H 0 0 N N N 78.529 12.150 56.809 9.394   0.391  -1.447 HAV2 TWN 60 
TWN HAR1 1HAR H 0 0 N N N 77.695 14.087 56.131 10.690  -1.461 -0.428 HAR1 TWN 61 
TWN HAR2 2HAR H 0 0 N N N 77.915 14.766 57.809 10.765  -0.564 1.108  HAR2 TWN 62 
TWN HAQ1 1HAQ H 0 0 N N N 75.678 15.098 57.613 11.964  1.284  -0.030 HAQ1 TWN 63 
TWN HAQ2 2HAQ H 0 0 N N N 75.619 13.360 58.135 11.889  0.387  -1.566 HAQ2 TWN 64 
TWN HAY1 1HAY H 0 0 N N N 75.602 12.748 55.678 14.083  0.068  -0.456 HAY1 TWN 65 
TWN HAY2 2HAY H 0 0 N N N 75.399 14.495 55.311 13.260  -0.569 0.988  HAY2 TWN 66 
TWN HAY3 3HAY H 0 0 N N N 74.140 13.621 56.249 13.185  -1.466 -0.547 HAY3 TWN 67 
# 
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 
TWN OAG CAE  DOUB N N 1  
TWN CAE OAI  SING N N 2  
TWN CAE CAL  SING N N 3  
TWN OAI CAJ  SING N N 4  
TWN CAJ CAM  SING N N 5  
TWN CAJ HAJ1 SING N N 6  
TWN CAJ HAJ2 SING N N 7  
TWN CAM CAH  SING N N 8  
TWN CAM HAM1 SING N N 9  
TWN CAM HAM2 SING N N 10 
TWN CAH CAO  SING N N 11 
TWN CAH CAB  SING N N 12 
TWN CAH HAH  SING N N 13 
TWN CAO HAO1 SING N N 14 
TWN CAO HAO2 SING N N 15 
TWN CAO HAO3 SING N N 16 
TWN CAB OAA  SING N N 17 
TWN CAB CAC  SING N N 18 
TWN CAB HAB  SING N N 19 
TWN OAA CAD  SING N N 20 
TWN CAD CAF  SING N N 21 
TWN CAD HAD1 SING N N 22 
TWN CAD HAD2 SING N N 23 
TWN CAF CAN  SING N N 24 
TWN CAF CAC  SING N N 25 
TWN CAF HAF  SING N N 26 
TWN CAN HAN1 SING N N 27 
TWN CAN HAN2 SING N N 28 
TWN CAN HAN3 SING N N 29 
TWN CAC CAK  SING N N 30 
TWN CAC HAC  SING N N 31 
TWN CAK HAK1 SING N N 32 
TWN CAK HAK2 SING N N 33 
TWN CAK HAK3 SING N N 34 
TWN CAL CAP  SING N N 35 
TWN CAL HAL1 SING N N 36 
TWN CAL HAL2 SING N N 37 
TWN CAP CAW  SING N N 38 
TWN CAP HAP1 SING N N 39 
TWN CAP HAP2 SING N N 40 
TWN CAW CAS  SING N N 41 
TWN CAW HAW1 SING N N 42 
TWN CAW HAW2 SING N N 43 
TWN CAS CAX  SING N N 44 
TWN CAS HAS1 SING N N 45 
TWN CAS HAS2 SING N N 46 
TWN CAX CAT  SING N N 47 
TWN CAX HAX1 SING N N 48 
TWN CAX HAX2 SING N N 49 
TWN CAT CAU  SING N N 50 
TWN CAT HAT1 SING N N 51 
TWN CAT HAT2 SING N N 52 
TWN CAU CAV  SING N N 53 
TWN CAU HAU1 SING N N 54 
TWN CAU HAU2 SING N N 55 
TWN CAV CAR  SING N N 56 
TWN CAV HAV1 SING N N 57 
TWN CAV HAV2 SING N N 58 
TWN CAR CAQ  SING N N 59 
TWN CAR HAR1 SING N N 60 
TWN CAR HAR2 SING N N 61 
TWN CAQ CAY  SING N N 62 
TWN CAQ HAQ1 SING N N 63 
TWN CAQ HAQ2 SING N N 64 
TWN CAY HAY1 SING N N 65 
TWN CAY HAY2 SING N N 66 
TWN CAY HAY3 SING N N 67 
# 
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 
TWN SMILES           ACDLabs              10.04 O=C(OCCC(C1OCC(C)C1C)C)CCCCCCCCCCC                                                                                                    
TWN InChI            InChI                1.02b InChI=1/C22H42O3/c1-5-6-7-8-9-10-11-12-13-14-21(23)24-16-15-18(2)22-20(4)19(3)17-25-22/h18-20,22H,5-17H2,1-4H3/t18-,19-,20-,22-/m0/s1 
TWN InChIKey         InChI                1.02b TWHGDIVTXKNMOZ-XWUOBKMEBG                                                                                                             
TWN SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@H](C)[C@@H]1C                                                                                  
TWN SMILES           CACTVS               3.341 CCCCCCCCCCCC(=O)OCC[CH](C)[CH]1OC[CH](C)[CH]1C                                                                                        
TWN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)OCC[C@H](C)[C@H]1[C@H]([C@H](CO1)C)C                                                                                  
TWN SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)OCCC(C)C1C(C(CO1)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 
TWN "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl dodecanoate" 
TWN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate"        
# 
