data_LW9 # _chem_comp.id LW9 _chem_comp.name 3-ethylheptane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-05 _chem_comp.pdbx_modified_date 2020-02-21 _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 128.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LW9 _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 6JIZ _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 LW9 C1 C1 C 0 1 N N N 25.943 11.386 22.621 2.377 2.082 -0.278 C1 LW9 1 LW9 C2 C2 C 0 1 N N N 26.478 12.574 23.405 1.143 1.445 0.363 C2 LW9 2 LW9 C3 C3 C 0 1 N N N 25.740 12.796 24.739 0.974 0.018 -0.163 C3 LW9 3 LW9 C4 C4 C 0 1 N N N 26.291 14.012 25.465 2.156 -0.839 0.295 C4 LW9 4 LW9 C5 C5 C 0 1 N N N 27.646 13.657 25.917 2.066 -2.220 -0.355 C5 LW9 5 LW9 C6 C6 C 0 1 N N N 24.260 12.980 24.565 -0.327 -0.575 0.381 C6 LW9 6 LW9 C7 C7 C 0 1 N N N 23.570 13.077 25.932 -1.518 0.206 -0.179 C7 LW9 7 LW9 C8 C8 C 0 1 N N N 22.070 12.913 25.667 -2.821 -0.455 0.275 C8 LW9 8 LW9 C9 C9 C 0 1 N N N 21.318 12.950 26.993 -4.011 0.326 -0.285 C9 LW9 9 LW9 H1 H1 H 0 1 N N N 26.508 11.280 21.683 2.498 3.098 0.097 H1 LW9 10 LW9 H2 H2 H 0 1 N N N 26.054 10.471 23.221 3.261 1.495 -0.028 H2 LW9 11 LW9 H3 H3 H 0 1 N N N 24.879 11.547 22.392 2.252 2.106 -1.361 H3 LW9 12 LW9 H4 H4 H 0 1 N N N 27.543 12.402 23.618 1.268 1.420 1.446 H4 LW9 13 LW9 H5 H5 H 0 1 N N N 26.368 13.479 22.789 0.259 2.032 0.113 H5 LW9 14 LW9 H6 H6 H 0 1 N N N 25.909 11.912 25.371 0.938 0.035 -1.253 H6 LW9 15 LW9 H7 H7 H 0 1 N N N 26.333 14.874 24.783 3.089 -0.358 0.000 H7 LW9 16 LW9 H8 H8 H 0 1 N N N 25.656 14.258 26.329 2.129 -0.945 1.379 H8 LW9 17 LW9 H9 H9 H 0 1 N N N 28.090 14.510 26.451 1.109 -2.678 -0.106 H9 LW9 18 LW9 H10 H10 H 0 1 N N N 27.592 12.790 26.591 2.150 -2.119 -1.437 H10 LW9 19 LW9 H11 H11 H 0 1 N N N 28.269 13.406 25.046 2.876 -2.849 0.014 H11 LW9 20 LW9 H12 H12 H 0 1 N N N 24.074 13.904 23.998 -0.404 -1.620 0.080 H12 LW9 21 LW9 H13 H13 H 0 1 N N N 23.850 12.122 24.012 -0.329 -0.510 1.469 H13 LW9 22 LW9 H14 H14 H 0 1 N N N 23.929 12.278 26.598 -1.484 1.232 0.187 H14 LW9 23 LW9 H15 H15 H 0 1 N N N 23.771 14.056 26.392 -1.472 0.207 -1.268 H15 LW9 24 LW9 H16 H16 H 0 1 N N N 21.719 13.732 25.022 -2.855 -1.481 -0.091 H16 LW9 25 LW9 H17 H17 H 0 1 N N N 21.888 11.950 25.168 -2.867 -0.456 1.364 H17 LW9 26 LW9 H18 H18 H 0 1 N N N 20.240 12.833 26.807 -3.977 1.352 0.082 H18 LW9 27 LW9 H19 H19 H 0 1 N N N 21.670 12.131 27.637 -3.965 0.328 -1.374 H19 LW9 28 LW9 H20 H20 H 0 1 N N N 21.501 13.913 27.492 -4.939 -0.144 0.039 H20 LW9 29 # # 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 LW9 C1 C2 SING N N 1 LW9 C2 C3 SING N N 2 LW9 C6 C3 SING N N 3 LW9 C6 C7 SING N N 4 LW9 C3 C4 SING N N 5 LW9 C4 C5 SING N N 6 LW9 C8 C7 SING N N 7 LW9 C8 C9 SING N N 8 LW9 C1 H1 SING N N 9 LW9 C1 H2 SING N N 10 LW9 C1 H3 SING N N 11 LW9 C2 H4 SING N N 12 LW9 C2 H5 SING N N 13 LW9 C3 H6 SING N N 14 LW9 C4 H7 SING N N 15 LW9 C4 H8 SING N N 16 LW9 C5 H9 SING N N 17 LW9 C5 H10 SING N N 18 LW9 C5 H11 SING N N 19 LW9 C6 H12 SING N N 20 LW9 C6 H13 SING N N 21 LW9 C7 H14 SING N N 22 LW9 C7 H15 SING N N 23 LW9 C8 H16 SING N N 24 LW9 C8 H17 SING N N 25 LW9 C9 H18 SING N N 26 LW9 C9 H19 SING N N 27 LW9 C9 H20 SING N N 28 # # 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 LW9 InChI InChI 1.03 "InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3" LW9 InChIKey InChI 1.03 PSVQKOKKLWHNRP-UHFFFAOYSA-N LW9 SMILES_CANONICAL CACTVS 3.385 "CCCCC(CC)CC" LW9 SMILES CACTVS 3.385 "CCCCC(CC)CC" LW9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC(CC)CC" LW9 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCC(CC)CC" # _pdbx_chem_comp_identifier.comp_id LW9 _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 3-ethylheptane # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LW9 "Create component" 2019-03-05 PDBJ LW9 "Initial release" 2020-02-26 RCSB ##