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 #