data_D0G # _chem_comp.id D0G _chem_comp.name "(14S)-14-methylhexadecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H34 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 270.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0G _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 6B9I _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 D0G C15 C1 C 0 1 N N N 0.558 7.958 9.274 6.136 -0.199 -0.051 C15 D0G 1 D0G C01 C2 C 0 1 N N N -0.521 7.194 10.045 4.856 0.612 0.161 C01 D0G 2 D0G C02 C3 C 0 1 N N N 0.106 6.023 10.805 3.639 -0.292 -0.051 C02 D0G 3 D0G C03 C4 C 0 1 N N N -0.928 5.367 11.726 2.359 0.519 0.160 C03 D0G 4 D0G C04 C5 C 0 1 N N N -0.250 4.289 12.577 1.143 -0.385 -0.051 C04 D0G 5 D0G C05 C6 C 0 1 N N N -1.237 3.654 13.563 -0.138 0.426 0.160 C05 D0G 6 D0G C06 C7 C 0 1 N N N -1.520 4.620 14.719 -1.354 -0.478 -0.052 C06 D0G 7 D0G C07 C8 C 0 1 N N N -2.210 3.906 15.888 -2.634 0.333 0.160 C07 D0G 8 D0G C08 C9 C 0 1 N N N -2.542 4.927 16.984 -3.851 -0.571 -0.052 C08 D0G 9 D0G C09 C10 C 0 1 N N N -3.182 4.244 18.197 -5.131 0.240 0.159 C09 D0G 10 D0G C10 C11 C 0 1 N N N -3.554 5.292 19.250 -6.347 -0.663 -0.052 C10 D0G 11 D0G C11 C12 C 0 1 N N S -4.243 4.635 20.452 -7.628 0.147 0.159 C11 D0G 12 D0G C12 C13 C 0 1 N N N -4.343 5.639 21.602 -8.840 -0.782 0.071 C12 D0G 13 D0G C13 C14 C 0 1 N N N -3.433 3.427 20.913 -7.732 1.226 -0.920 C13 D0G 14 D0G C14 C15 C 0 1 N N N -5.185 5.063 22.742 -10.110 0.003 0.405 C14 D0G 15 D0G C16 C16 C 0 1 N N N -0.090 8.958 8.316 7.353 0.705 0.161 C16 D0G 16 D0G C17 C17 C 0 1 N N N 0.893 9.332 7.203 8.614 -0.094 -0.047 C17 D0G 17 D0G O01 O1 O 0 1 N N N 0.724 8.881 6.039 8.546 -1.265 -0.336 O01 D0G 18 D0G O02 O2 O 0 1 N N N 1.870 10.092 7.439 9.812 0.496 0.087 O02 D0G 19 D0G H1 H1 H 0 1 N N N 1.168 7.246 8.699 6.167 -1.023 0.663 H1 D0G 20 D0G H2 H2 H 0 1 N N N 1.200 8.499 9.985 6.151 -0.596 -1.066 H2 D0G 21 D0G H3 H3 H 0 1 N N N -1.007 7.874 10.760 4.841 1.009 1.175 H3 D0G 22 D0G H4 H4 H 0 1 N N N -1.270 6.809 9.338 4.825 1.435 -0.553 H4 D0G 23 D0G H5 H5 H 0 1 N N N 0.473 5.278 10.084 3.654 -0.689 -1.066 H5 D0G 24 D0G H6 H6 H 0 1 N N N 0.947 6.393 11.410 3.670 -1.115 0.662 H6 D0G 25 D0G H7 H7 H 0 1 N N N -1.367 6.130 12.385 2.344 0.916 1.175 H7 D0G 26 D0G H8 H8 H 0 1 N N N -1.721 4.908 11.117 2.329 1.342 -0.553 H8 D0G 27 D0G H9 H9 H 0 1 N N N 0.147 3.506 11.914 1.158 -0.782 -1.066 H9 D0G 28 D0G H10 H10 H 0 1 N N N 0.576 4.746 13.141 1.173 -1.208 0.662 H10 D0G 29 D0G H11 H11 H 0 1 N N N -2.178 3.426 13.040 -0.153 0.823 1.175 H11 D0G 30 D0G H12 H12 H 0 1 N N N -0.805 2.725 13.963 -0.168 1.250 -0.553 H12 D0G 31 D0G H13 H13 H 0 1 N N N -0.569 5.046 15.071 -1.339 -0.875 -1.066 H13 D0G 32 D0G H14 H14 H 0 1 N N N -2.172 5.429 14.358 -1.324 -1.301 0.662 H14 D0G 33 D0G H15 H15 H 0 1 N N N -3.138 3.434 15.533 -2.649 0.731 1.174 H15 D0G 34 D0G H16 H16 H 0 1 N N N -1.539 3.136 16.295 -2.665 1.157 -0.554 H16 D0G 35 D0G H17 H17 H 0 1 N N N -1.616 5.428 17.301 -3.836 -0.968 -1.067 H17 D0G 36 D0G H18 H18 H 0 1 N N N -3.243 5.673 16.580 -3.820 -1.394 0.661 H18 D0G 37 D0G H19 H19 H 0 1 N N N -4.089 3.710 17.878 -5.146 0.638 1.174 H19 D0G 38 D0G H20 H20 H 0 1 N N N -2.468 3.528 18.631 -5.162 1.064 -0.554 H20 D0G 39 D0G H21 H21 H 0 1 N N N -2.640 5.800 19.592 -6.333 -1.061 -1.067 H21 D0G 40 D0G H22 H22 H 0 1 N N N -4.237 6.028 18.801 -6.317 -1.487 0.661 H22 D0G 41 D0G H23 H23 H 0 1 N N N -5.253 4.310 20.161 -7.602 0.618 1.142 H23 D0G 42 D0G H24 H24 H 0 1 N N N -3.333 5.864 21.975 -8.917 -1.184 -0.940 H24 D0G 43 D0G H25 H25 H 0 1 N N N -4.813 6.564 21.236 -8.722 -1.601 0.780 H25 D0G 44 D0G H26 H26 H 0 1 N N N -3.930 2.959 21.775 -7.758 0.756 -1.903 H26 D0G 45 D0G H27 H27 H 0 1 N N N -3.361 2.699 20.092 -8.644 1.804 -0.770 H27 D0G 46 D0G H28 H28 H 0 1 N N N -2.423 3.752 21.205 -6.869 1.888 -0.857 H28 D0G 47 D0G H29 H29 H 0 1 N N N -5.247 5.796 23.560 -10.033 0.405 1.415 H29 D0G 48 D0G H30 H30 H 0 1 N N N -6.197 4.839 22.373 -10.228 0.823 -0.304 H30 D0G 49 D0G H31 H31 H 0 1 N N N -4.717 4.139 23.113 -10.974 -0.659 0.342 H31 D0G 50 D0G H32 H32 H 0 1 N N N -0.372 9.864 8.872 7.322 1.528 -0.553 H32 D0G 51 D0G H33 H33 H 0 1 N N N -0.989 8.506 7.871 7.338 1.102 1.176 H33 D0G 52 D0G H34 H34 H 0 1 N N N 2.371 10.221 6.642 10.592 -0.056 -0.056 H34 D0G 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 D0G O01 C17 DOUB N N 1 D0G C17 O02 SING N N 2 D0G C17 C16 SING N N 3 D0G C16 C15 SING N N 4 D0G C15 C01 SING N N 5 D0G C01 C02 SING N N 6 D0G C02 C03 SING N N 7 D0G C03 C04 SING N N 8 D0G C04 C05 SING N N 9 D0G C05 C06 SING N N 10 D0G C06 C07 SING N N 11 D0G C07 C08 SING N N 12 D0G C08 C09 SING N N 13 D0G C09 C10 SING N N 14 D0G C10 C11 SING N N 15 D0G C11 C13 SING N N 16 D0G C11 C12 SING N N 17 D0G C12 C14 SING N N 18 D0G C15 H1 SING N N 19 D0G C15 H2 SING N N 20 D0G C01 H3 SING N N 21 D0G C01 H4 SING N N 22 D0G C02 H5 SING N N 23 D0G C02 H6 SING N N 24 D0G C03 H7 SING N N 25 D0G C03 H8 SING N N 26 D0G C04 H9 SING N N 27 D0G C04 H10 SING N N 28 D0G C05 H11 SING N N 29 D0G C05 H12 SING N N 30 D0G C06 H13 SING N N 31 D0G C06 H14 SING N N 32 D0G C07 H15 SING N N 33 D0G C07 H16 SING N N 34 D0G C08 H17 SING N N 35 D0G C08 H18 SING N N 36 D0G C09 H19 SING N N 37 D0G C09 H20 SING N N 38 D0G C10 H21 SING N N 39 D0G C10 H22 SING N N 40 D0G C11 H23 SING N N 41 D0G C12 H24 SING N N 42 D0G C12 H25 SING N N 43 D0G C13 H26 SING N N 44 D0G C13 H27 SING N N 45 D0G C13 H28 SING N N 46 D0G C14 H29 SING N N 47 D0G C14 H30 SING N N 48 D0G C14 H31 SING N N 49 D0G C16 H32 SING N N 50 D0G C16 H33 SING N N 51 D0G O02 H34 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 D0G SMILES ACDLabs 12.01 "C(CCCCCCCCCCC(C)CC)CC(O)=O" D0G InChI InChI 1.03 "InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1" D0G InChIKey InChI 1.03 FXUKWLSZZHVEJD-INIZCTEOSA-N D0G SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)CCCCCCCCCCCCC(O)=O" D0G SMILES CACTVS 3.385 "CC[CH](C)CCCCCCCCCCCCC(O)=O" D0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](C)CCCCCCCCCCCCC(=O)O" D0G SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C)CCCCCCCCCCCCC(=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 D0G "SYSTEMATIC NAME" ACDLabs 12.01 "(14S)-14-methylhexadecanoic acid" D0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(14~{S})-14-methylhexadecanoic 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 D0G "Create component" 2017-10-11 RCSB D0G "Initial release" 2018-10-10 RCSB #