data_TDA
# 
_chem_comp.id                                    TDA 
_chem_comp.name                                  "N-TRIDECANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H26 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-01 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        214.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TDA 
_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        1QLL 
_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 
TDA O21  O21  O 0 1 N N N 34.182 11.725 13.559 0.439  0.000  -7.555 O21  TDA 1  
TDA O22  O22  O 0 1 N N N 32.372 10.551 14.127 -1.354 0.000  -6.265 O22  TDA 2  
TDA C21  C21  C 0 1 N N N 33.106 10.991 13.303 -0.149 0.000  -6.349 C21  TDA 3  
TDA C22  C22  C 0 1 N N N 32.656 11.618 11.900 0.693  0.000  -5.099 C22  TDA 4  
TDA C23  C23  C 0 1 N N N 31.104 11.417 11.655 -0.218 0.000  -3.870 C23  TDA 5  
TDA C24  C24  C 0 1 N N N 30.291 12.560 12.089 0.637  0.000  -2.601 C24  TDA 6  
TDA C25  C25  C 0 1 N N N 29.449 13.246 10.867 -0.274 0.000  -1.372 C25  TDA 7  
TDA C26  C26  C 0 1 N N N 29.065 14.664 11.229 0.581  0.000  -0.103 C26  TDA 8  
TDA C27  C27  C 0 1 N N N 27.786 14.972 10.306 -0.330 0.000  1.125  C27  TDA 9  
TDA C28  C28  C 0 1 N N N 27.526 16.540 10.475 0.525  0.000  2.394  C28  TDA 10 
TDA C29  C29  C 0 1 N N N 26.768 17.007 9.086  -0.386 0.000  3.623  C29  TDA 11 
TDA C30  C30  C 0 1 N N N 26.769 18.635 9.364  0.469  0.000  4.892  C30  TDA 12 
TDA C31  C31  C 0 1 N N N 26.557 19.266 8.022  -0.442 0.000  6.121  C31  TDA 13 
TDA C32  C32  C 0 1 N N N 27.637 18.691 6.914  0.413  0.000  7.389  C32  TDA 14 
TDA C33  C33  C 0 1 N N N 27.808 19.752 5.901  -0.498 0.000  8.619  C33  TDA 15 
TDA H21  H21  H 0 1 N N N 34.769 12.076 12.900 -0.100 0.000  -8.357 H21  TDA 16 
TDA H222 2H22 H 0 0 N N N 32.948 12.690 11.817 1.322  0.890  -5.085 H222 TDA 17 
TDA H221 1H22 H 0 0 N N N 33.260 11.210 11.056 1.322  -0.890 -5.085 H221 TDA 18 
TDA H232 2H23 H 0 0 N N N 30.901 11.171 10.586 -0.847 -0.890 -3.884 H232 TDA 19 
TDA H231 1H23 H 0 0 N N N 30.747 10.474 12.132 -0.847 0.890  -3.884 H231 TDA 20 
TDA H242 2H24 H 0 0 N N N 29.613 12.271 12.926 1.266  0.890  -2.587 H242 TDA 21 
TDA H241 1H24 H 0 0 N N N 30.917 13.317 12.614 1.266  -0.890 -2.587 H241 TDA 22 
TDA H252 2H25 H 0 0 N N N 30.003 13.198 9.900  -0.903 -0.890 -1.386 H252 TDA 23 
TDA H251 1H25 H 0 0 N N N 28.562 12.635 10.577 -0.903 0.890  -1.386 H251 TDA 24 
TDA H262 2H26 H 0 0 N N N 28.893 14.827 12.318 1.210  0.890  -0.089 H262 TDA 25 
TDA H261 1H26 H 0 0 N N N 29.893 15.403 11.124 1.210  -0.890 -0.089 H261 TDA 26 
TDA H272 2H27 H 0 0 N N N 27.903 14.644 9.246  -0.959 -0.890 1.111  H272 TDA 27 
TDA H271 1H27 H 0 0 N N N 26.898 14.338 10.537 -0.959 0.890  1.111  H271 TDA 28 
TDA H282 2H28 H 0 0 N N N 26.968 16.806 11.403 1.154  0.890  2.408  H282 TDA 29 
TDA H281 1H28 H 0 0 N N N 28.446 17.126 10.704 1.154  -0.890 2.408  H281 TDA 30 
TDA H292 2H29 H 0 0 N N N 27.221 16.662 8.127  -1.015 -0.890 3.609  H292 TDA 31 
TDA H291 1H29 H 0 0 N N N 25.780 16.536 8.871  -1.015 0.890  3.609  H291 TDA 32 
TDA H302 2H30 H 0 0 N N N 26.031 18.959 10.134 1.098  0.890  4.906  H302 TDA 33 
TDA H301 1H30 H 0 0 N N N 27.680 19.000 9.893  1.098  -0.890 4.906  H301 TDA 34 
TDA H312 2H31 H 0 0 N N N 25.505 19.141 7.672  -1.071 -0.890 6.107  H312 TDA 35 
TDA H311 1H31 H 0 0 N N N 26.586 20.378 8.083  -1.071 0.890  6.107  H311 TDA 36 
TDA H322 2H32 H 0 0 N N N 28.598 18.356 7.368  1.042  0.890  7.404  H322 TDA 37 
TDA H321 1H32 H 0 0 N N N 27.339 17.708 6.477  1.042  -0.890 7.404  H321 TDA 38 
TDA H333 3H33 H 0 0 N N N 28.537 19.363 5.152  0.111  0.000  9.522  H333 TDA 39 
TDA H332 2H33 H 0 0 N N N 26.846 20.086 5.446  -1.127 0.890  8.604  H332 TDA 40 
TDA H331 1H33 H 0 0 N N N 28.105 20.734 6.337  -1.127 -0.890 8.604  H331 TDA 41 
# 
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 
TDA O21 C21  SING N N 1  
TDA O21 H21  SING N N 2  
TDA O22 C21  DOUB N N 3  
TDA C21 C22  SING N N 4  
TDA C22 C23  SING N N 5  
TDA C22 H222 SING N N 6  
TDA C22 H221 SING N N 7  
TDA C23 C24  SING N N 8  
TDA C23 H232 SING N N 9  
TDA C23 H231 SING N N 10 
TDA C24 C25  SING N N 11 
TDA C24 H242 SING N N 12 
TDA C24 H241 SING N N 13 
TDA C25 C26  SING N N 14 
TDA C25 H252 SING N N 15 
TDA C25 H251 SING N N 16 
TDA C26 C27  SING N N 17 
TDA C26 H262 SING N N 18 
TDA C26 H261 SING N N 19 
TDA C27 C28  SING N N 20 
TDA C27 H272 SING N N 21 
TDA C27 H271 SING N N 22 
TDA C28 C29  SING N N 23 
TDA C28 H282 SING N N 24 
TDA C28 H281 SING N N 25 
TDA C29 C30  SING N N 26 
TDA C29 H292 SING N N 27 
TDA C29 H291 SING N N 28 
TDA C30 C31  SING N N 29 
TDA C30 H302 SING N N 30 
TDA C30 H301 SING N N 31 
TDA C31 C32  SING N N 32 
TDA C31 H312 SING N N 33 
TDA C31 H311 SING N N 34 
TDA C32 C33  SING N N 35 
TDA C32 H322 SING N N 36 
TDA C32 H321 SING N N 37 
TDA C33 H333 SING N N 38 
TDA C33 H332 SING N N 39 
TDA C33 H331 SING N N 40 
# 
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 
TDA SMILES           ACDLabs              10.04 "O=C(O)CCCCCCCCCCCC"                                                           
TDA SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCCCCC(O)=O"                                                           
TDA SMILES           CACTVS               3.341 "CCCCCCCCCCCCC(O)=O"                                                           
TDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCC(=O)O"                                                           
TDA SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCC(=O)O"                                                           
TDA InChI            InChI                1.03  "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)" 
TDA InChIKey         InChI                1.03  SZHOJFHSIKHZHA-UHFFFAOYSA-N                                                    
# 
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 
TDA "SYSTEMATIC NAME" ACDLabs              10.04 "tridecanoic acid" 
TDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tridecanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TDA "Create component"  1999-09-01 RCSB 
TDA "Modify descriptor" 2011-06-04 RCSB 
# 
