data_XPM
# 
_chem_comp.id                                    XPM 
_chem_comp.name                                  "tetradecylpropanedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H32 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-10-05 
_chem_comp.pdbx_modified_date                    2012-08-24 
_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                        300.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XPM 
_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        3TZZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
XPM C1   C1   C 0 1 N N N -4.447  -19.703 -54.473 6.027   -1.291 0.186  C1   XPM 1  
XPM O1   O1   O 0 1 N Y N -5.659  -20.194 -54.069 5.187   -1.663 0.971  O1   XPM 2  
XPM C2   C2   C 0 1 N N N -4.093  -19.923 -55.942 5.909   0.068  -0.456 C2   XPM 3  
XPM O2   O2   O 0 1 N N N -3.151  -19.647 -53.787 7.068   -2.084 -0.110 O2   XPM 4  
XPM C3   C3   C 0 1 N N N -4.122  -18.601 -56.706 4.646   0.765  0.053  C3   XPM 5  
XPM C4   C4   C 0 1 N N N -3.017  -18.543 -57.768 3.412   -0.012 -0.412 C4   XPM 6  
XPM C5   C5   C 0 1 N N N -3.473  -17.624 -58.916 2.149   0.685  0.098  C5   XPM 7  
XPM C6   C6   C 0 1 N N N -3.124  -18.085 -60.319 0.915   -0.091 -0.366 C6   XPM 8  
XPM C7   C7   C 0 1 N N N -4.236  -17.651 -61.263 -0.348  0.606  0.143  C7   XPM 9  
XPM C8   C8   C 0 1 N N N -5.071  -18.782 -61.873 -1.582  -0.170 -0.322 C8   XPM 10 
XPM C9   C9   C 0 1 N N N -4.846  -18.917 -63.383 -2.845  0.526  0.188  C9   XPM 11 
XPM CA   CA   C 0 1 N N N -6.108  -18.867 -64.263 -4.079  -0.250 -0.277 CA   XPM 12 
XPM CB   CB   C 0 1 N N N -6.021  -19.979 -65.290 -5.342  0.447  0.233  CB   XPM 13 
XPM CC   CC   C 0 1 N N N -6.994  -19.799 -66.431 -6.575  -0.329 -0.232 CC   XPM 14 
XPM CD   CD   C 0 1 N N N -7.412  -21.140 -67.000 -7.838  0.368  0.278  CD   XPM 15 
XPM CE   CE   C 0 1 N N N -7.960  -20.894 -68.403 -9.072  -0.409 -0.187 CE   XPM 16 
XPM CF   CF   C 0 1 N N N -9.502  -20.921 -68.441 -10.335 0.288  0.323  CF   XPM 17 
XPM CG   CG   C 0 1 N N N -10.050 -21.156 -69.847 -11.569 -0.488 -0.142 CG   XPM 18 
XPM C2A  C2A  C 0 1 N N N -4.972  -21.048 -56.446 7.117   0.897  -0.104 C2A  XPM 19 
XPM O2A  O2A  O 0 1 N N N -4.335  -22.068 -56.746 6.982   1.938  0.493  O2A  XPM 20 
XPM O2B  O2B  O 0 1 N N N -6.228  -21.006 -56.483 8.343   0.478  -0.454 O2B  XPM 21 
XPM H2   H2   H 0 1 N N N -3.057  -20.255 -56.103 5.849   -0.046 -1.539 H2   XPM 22 
XPM HO2  HO2  H 0 1 N N N -3.233  -20.032 -52.922 7.103   -2.945 0.330  HO2  XPM 23 
XPM H3   H3   H 0 1 N N N -5.098  -18.500 -57.203 4.664   0.799  1.143  H3   XPM 24 
XPM H3A  H3A  H 0 1 N N N -3.973  -17.776 -55.994 4.606   1.780  -0.342 H3A  XPM 25 
XPM H4   H4   H 0 1 N N N -2.095  -18.145 -57.320 3.393   -0.046 -1.501 H4   XPM 26 
XPM H4A  H4A  H 0 1 N N N -2.825  -19.554 -58.158 3.451   -1.027 -0.016 H4A  XPM 27 
XPM H5   H5   H 0 1 N N N -4.569  -17.548 -58.859 2.167   0.720  1.188  H5   XPM 28 
XPM H5A  H5A  H 0 1 N N N -2.992  -16.646 -58.763 2.109   1.700  -0.297 H5A  XPM 29 
XPM H6   H6   H 0 1 N N N -2.172  -17.633 -60.633 0.897   -0.125 -1.456 H6   XPM 30 
XPM H6A  H6A  H 0 1 N N N -3.027  -19.181 -60.337 0.955   -1.106 0.028  H6A  XPM 31 
XPM H7   H7   H 0 1 N N N -4.921  -17.007 -60.691 -0.329  0.640  1.232  H7   XPM 32 
XPM H7A  H7A  H 0 1 N N N -3.768  -17.102 -62.094 -0.387  1.621  -0.252 H7A  XPM 33 
XPM H8   H8   H 0 1 N N N -4.786  -19.728 -61.390 -1.600  -0.205 -1.411 H8   XPM 34 
XPM H8A  H8A  H 0 1 N N N -6.135  -18.567 -61.695 -1.542  -1.186 0.073  H8A  XPM 35 
XPM H9   H9   H 0 1 N N N -4.197  -18.084 -63.693 -2.826  0.561  1.277  H9   XPM 36 
XPM H9A  H9A  H 0 1 N N N -4.364  -19.891 -63.557 -2.884  1.542  -0.207 H9A  XPM 37 
XPM HA   HA   H 0 1 N N N -7.003  -19.005 -63.639 -4.097  -0.284 -1.366 HA   XPM 38 
XPM HAA  HAA  H 0 1 N N N -6.170  -17.894 -64.772 -4.039  -1.265 0.118  HAA  XPM 39 
XPM HB   HB   H 0 1 N N N -5.001  -19.991 -65.702 -5.323  0.481  1.322  HB   XPM 40 
XPM HBA  HBA  H 0 1 N N N -6.246  -20.932 -64.789 -5.381  1.462  -0.162 HBA  XPM 41 
XPM HC   HC   H 0 1 N N N -7.886  -19.273 -66.061 -6.594  -0.364 -1.321 HC   XPM 42 
XPM HCA  HCA  H 0 1 N N N -6.512  -19.208 -67.224 -6.536  -1.344 0.163  HCA  XPM 43 
XPM HD   HD   H 0 1 N N N -6.547  -21.818 -67.045 -7.820  0.402  1.367  HD   XPM 44 
XPM HDA  HDA  H 0 1 N N N -8.187  -21.595 -66.366 -7.878  1.383  -0.117 HDA  XPM 45 
XPM HE   HE   H 0 1 N N N -7.619  -19.905 -68.744 -9.091  -0.443 -1.276 HE   XPM 46 
XPM HEA  HEA  H 0 1 N N N -7.580  -21.681 -69.070 -9.033  -1.424 0.208  HEA  XPM 47 
XPM HF   HF   H 0 1 N N N -9.852  -21.736 -67.790 -10.317 0.323  1.412  HF   XPM 48 
XPM HFA  HFA  H 0 1 N N N -9.876  -19.952 -68.079 -10.375 1.303  -0.072 HFA  XPM 49 
XPM HG   HG   H 0 1 N N N -11.150 -21.166 -69.816 -11.587 -0.522 -1.231 HG   XPM 50 
XPM HGA  HGA  H 0 1 N N N -9.710  -20.349 -70.513 -11.530 -1.503 0.253  HGA  XPM 51 
XPM HGB  HGB  H 0 1 N N N -9.686  -22.122 -70.226 -12.469 0.008  0.221  HGB  XPM 52 
XPM HO2B HO2B H 0 0 N N N -6.565  -21.848 -56.765 9.087   1.044  -0.206 HO2B XPM 53 
# 
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 
XPM C1  O1   DOUB N N 1  
XPM C1  C2   SING N N 2  
XPM C1  O2   SING N N 3  
XPM C2  C3   SING N N 4  
XPM C2  C2A  SING N N 5  
XPM C3  C4   SING N N 6  
XPM C4  C5   SING N N 7  
XPM C5  C6   SING N N 8  
XPM C6  C7   SING N N 9  
XPM C7  C8   SING N N 10 
XPM C8  C9   SING N N 11 
XPM C9  CA   SING N N 12 
XPM CA  CB   SING N N 13 
XPM CB  CC   SING N N 14 
XPM CC  CD   SING N N 15 
XPM CD  CE   SING N N 16 
XPM CE  CF   SING N N 17 
XPM CF  CG   SING N N 18 
XPM C2A O2A  DOUB N N 19 
XPM C2A O2B  SING N N 20 
XPM C2  H2   SING N N 21 
XPM O2  HO2  SING N N 22 
XPM C3  H3   SING N N 23 
XPM C3  H3A  SING N N 24 
XPM C4  H4   SING N N 25 
XPM C4  H4A  SING N N 26 
XPM C5  H5   SING N N 27 
XPM C5  H5A  SING N N 28 
XPM C6  H6   SING N N 29 
XPM C6  H6A  SING N N 30 
XPM C7  H7   SING N N 31 
XPM C7  H7A  SING N N 32 
XPM C8  H8   SING N N 33 
XPM C8  H8A  SING N N 34 
XPM C9  H9   SING N N 35 
XPM C9  H9A  SING N N 36 
XPM CA  HA   SING N N 37 
XPM CA  HAA  SING N N 38 
XPM CB  HB   SING N N 39 
XPM CB  HBA  SING N N 40 
XPM CC  HC   SING N N 41 
XPM CC  HCA  SING N N 42 
XPM CD  HD   SING N N 43 
XPM CD  HDA  SING N N 44 
XPM CE  HE   SING N N 45 
XPM CE  HEA  SING N N 46 
XPM CF  HF   SING N N 47 
XPM CF  HFA  SING N N 48 
XPM CG  HG   SING N N 49 
XPM CG  HGA  SING N N 50 
XPM CG  HGB  SING N N 51 
XPM O2B HO2B SING N N 52 
# 
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 
XPM SMILES           ACDLabs              12.01 "O=C(O)C(C(=O)O)CCCCCCCCCCCCCC"                                                                               
XPM InChI            InChI                1.03  "InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(18)19)17(20)21/h15H,2-14H2,1H3,(H,18,19)(H,20,21)" 
XPM InChIKey         InChI                1.03  SMTKGALBDOEZCA-UHFFFAOYSA-N                                                                                   
XPM SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCCCCCCC(C(O)=O)C(O)=O"                                                                               
XPM SMILES           CACTVS               3.370 "CCCCCCCCCCCCCCC(C(O)=O)C(O)=O"                                                                               
XPM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCC(C(=O)O)C(=O)O"                                                                               
XPM SMILES           "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCC(C(=O)O)C(=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 
XPM "SYSTEMATIC NAME" ACDLabs              12.01 "tetradecylpropanedioic acid"   
XPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-tetradecylpropanedioic 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 
XPM "Create component" 2011-10-05 PDBJ 
XPM "Initial release"  2012-08-24 RCSB 
# 
