data_J1W # _chem_comp.id J1W _chem_comp.name "2-Bromopalmitic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H31 Br O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-12 _chem_comp.pdbx_modified_date 2020-01-31 _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 335.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J1W _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 6QGN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 J1W C10 C1 C 0 1 N N N -21.672 -9.207 -1.507 -0.984 -0.734 0.199 C10 J1W 1 J1W C13 C2 C 0 1 N N N -20.430 -6.285 -3.587 2.785 -0.269 -0.437 C13 J1W 2 J1W C15 C3 C 0 1 N N R -19.311 -6.505 -5.909 5.279 -0.407 -0.481 C15 J1W 3 J1W C17 C4 C 0 1 N N N -18.274 -7.472 -6.494 6.471 -1.215 -0.037 C17 J1W 4 J1W C01 C5 C 0 1 N N N -19.678 -13.603 7.554 -12.181 0.563 -0.175 C01 J1W 5 J1W C02 C6 C 0 1 N N N -20.014 -13.406 6.082 -10.961 -0.179 0.374 C02 J1W 6 J1W C03 C7 C 0 1 N N N -20.379 -11.961 5.728 -9.687 0.425 -0.219 C03 J1W 7 J1W C04 C8 C 0 1 N N N -21.541 -11.900 4.742 -8.467 -0.318 0.330 C04 J1W 8 J1W C05 C9 C 0 1 N N N -21.121 -11.346 3.387 -7.192 0.286 -0.263 C05 J1W 9 J1W C06 C10 C 0 1 N N N -21.608 -9.914 3.202 -5.973 -0.457 0.287 C06 J1W 10 J1W C07 C11 C 0 1 N N N -21.388 -9.440 1.771 -4.698 0.147 -0.306 C07 J1W 11 J1W C08 C12 C 0 1 N N N -22.401 -10.040 0.804 -3.478 -0.595 0.243 C08 J1W 12 J1W C09 C13 C 0 1 N N N -22.644 -9.067 -0.344 -2.204 0.009 -0.350 C09 J1W 13 J1W C11 C14 C 0 1 N N N -20.889 -7.916 -1.733 0.290 -0.130 -0.394 C11 J1W 14 J1W C12 C15 C 0 1 N N N -21.509 -7.030 -2.805 1.510 -0.873 0.156 C12 J1W 15 J1W C14 C16 C 0 1 N N N -19.936 -7.193 -4.701 4.004 -1.011 0.112 C14 J1W 16 J1W O18 O1 O 0 1 N N N -17.026 -7.326 -6.302 7.419 -1.556 -0.925 O18 J1W 17 J1W O19 O2 O 0 1 N N N -18.685 -8.456 -7.155 6.574 -1.556 1.117 O19 J1W 18 J1W BR BR1 BR 0 0 N N N -18.458 -4.850 -5.444 5.476 1.447 0.141 BR J1W 19 J1W H101 H1 H 0 0 N N N -22.237 -9.448 -2.419 -0.960 -0.640 1.285 H101 J1W 20 J1W H102 H2 H 0 0 N N N -20.965 -10.021 -1.288 -1.048 -1.788 -0.073 H102 J1W 21 J1W H132 H3 H 0 0 N N N -19.595 -6.029 -2.918 2.760 -0.363 -1.523 H132 J1W 22 J1W H131 H4 H 0 0 N N N -20.851 -5.364 -4.017 2.848 0.785 -0.165 H131 J1W 23 J1W H151 H5 H 0 0 N N N -20.078 -6.259 -6.658 5.215 -0.421 -1.569 H151 J1W 24 J1W H011 H6 H 0 0 N N N -19.427 -14.659 7.735 -13.089 0.133 0.247 H011 J1W 25 J1W H013 H7 H 0 0 N N N -18.819 -12.971 7.822 -12.118 1.617 0.097 H013 J1W 26 J1W H012 H8 H 0 0 N N N -20.546 -13.322 8.169 -12.205 0.470 -1.261 H012 J1W 27 J1W H022 H9 H 0 0 N N N -20.867 -14.053 5.830 -10.937 -0.085 1.460 H022 J1W 28 J1W H021 H10 H 0 0 N N N -19.140 -13.702 5.483 -11.025 -1.233 0.102 H021 J1W 29 J1W H032 H11 H 0 0 N N N -19.503 -11.472 5.278 -9.711 0.331 -1.305 H032 J1W 30 J1W H031 H12 H 0 0 N N N -20.663 -11.429 6.648 -9.623 1.478 0.053 H031 J1W 31 J1W H042 H13 H 0 0 N N N -22.326 -11.253 5.160 -8.443 -0.224 1.416 H042 J1W 32 J1W H041 H14 H 0 0 N N N -21.939 -12.916 4.601 -8.530 -1.372 0.058 H041 J1W 33 J1W H052 H15 H 0 0 N N N -21.549 -11.976 2.593 -7.217 0.192 -1.348 H052 J1W 34 J1W H051 H16 H 0 0 N N N -20.023 -11.364 3.317 -7.129 1.340 0.009 H051 J1W 35 J1W H061 H17 H 0 0 N N N -21.055 -9.255 3.888 -5.949 -0.363 1.372 H061 J1W 36 J1W H062 H18 H 0 0 N N N -22.682 -9.867 3.435 -6.036 -1.510 0.014 H062 J1W 37 J1W H072 H19 H 0 0 N N N -20.377 -9.733 1.452 -4.722 0.053 -1.392 H072 J1W 38 J1W H071 H20 H 0 0 N N N -21.478 -8.344 1.743 -4.635 1.201 -0.034 H071 J1W 39 J1W H081 H21 H 0 0 N N N -23.347 -10.227 1.333 -3.454 -0.501 1.329 H081 J1W 40 J1W H082 H22 H 0 0 N N N -22.011 -10.988 0.405 -3.542 -1.649 -0.029 H082 J1W 41 J1W H091 H23 H 0 0 N N N -22.563 -8.043 0.050 -2.141 1.062 -0.078 H091 J1W 42 J1W H092 H24 H 0 0 N N N -23.662 -9.233 -0.725 -2.228 -0.085 -1.436 H092 J1W 43 J1W H112 H25 H 0 0 N N N -19.865 -8.175 -2.040 0.266 -0.224 -1.479 H112 J1W 44 J1W H111 H26 H 0 0 N N N -20.857 -7.354 -0.788 0.354 0.924 -0.121 H111 J1W 45 J1W H122 H27 H 0 0 N N N -22.176 -6.299 -2.326 1.447 -1.926 -0.116 H122 J1W 46 J1W H121 H28 H 0 0 N N N -22.089 -7.656 -3.499 1.534 -0.779 1.241 H121 J1W 47 J1W H142 H29 H 0 0 N N N -20.794 -7.782 -5.058 4.029 -0.917 1.198 H142 J1W 48 J1W H141 H30 H 0 0 N N N -19.181 -7.868 -4.272 3.941 -2.065 -0.160 H141 J1W 49 J1W H1 H31 H 0 1 N N N -16.556 -8.038 -6.719 8.165 -2.075 -0.593 H1 J1W 50 # # 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 J1W O19 C17 DOUB N N 1 J1W C17 O18 SING N N 2 J1W C17 C15 SING N N 3 J1W C15 BR SING N N 4 J1W C15 C14 SING N N 5 J1W C14 C13 SING N N 6 J1W C13 C12 SING N N 7 J1W C12 C11 SING N N 8 J1W C11 C10 SING N N 9 J1W C10 C09 SING N N 10 J1W C09 C08 SING N N 11 J1W C08 C07 SING N N 12 J1W C07 C06 SING N N 13 J1W C06 C05 SING N N 14 J1W C05 C04 SING N N 15 J1W C04 C03 SING N N 16 J1W C03 C02 SING N N 17 J1W C02 C01 SING N N 18 J1W C10 H101 SING N N 19 J1W C10 H102 SING N N 20 J1W C13 H132 SING N N 21 J1W C13 H131 SING N N 22 J1W C15 H151 SING N N 23 J1W C01 H011 SING N N 24 J1W C01 H013 SING N N 25 J1W C01 H012 SING N N 26 J1W C02 H022 SING N N 27 J1W C02 H021 SING N N 28 J1W C03 H032 SING N N 29 J1W C03 H031 SING N N 30 J1W C04 H042 SING N N 31 J1W C04 H041 SING N N 32 J1W C05 H052 SING N N 33 J1W C05 H051 SING N N 34 J1W C06 H061 SING N N 35 J1W C06 H062 SING N N 36 J1W C07 H072 SING N N 37 J1W C07 H071 SING N N 38 J1W C08 H081 SING N N 39 J1W C08 H082 SING N N 40 J1W C09 H091 SING N N 41 J1W C09 H092 SING N N 42 J1W C11 H112 SING N N 43 J1W C11 H111 SING N N 44 J1W C12 H122 SING N N 45 J1W C12 H121 SING N N 46 J1W C14 H142 SING N N 47 J1W C14 H141 SING N N 48 J1W O18 H1 SING N N 49 # # 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 J1W InChI InChI 1.03 "InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1" J1W InChIKey InChI 1.03 DPRAYRYQQAXQPE-OAHLLOKOSA-N J1W SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC[C@@H](Br)C(O)=O" J1W SMILES CACTVS 3.385 "CCCCCCCCCCCCCC[CH](Br)C(O)=O" J1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCC[C@H](C(=O)O)Br" J1W SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCC(C(=O)O)Br" # _pdbx_chem_comp_identifier.comp_id J1W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-bromanylhexadecanoic 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 J1W "Create component" 2019-01-12 EBI J1W "Initial release" 2020-02-05 RCSB ##