data_E8N # _chem_comp.id E8N _chem_comp.name 1-ethyl-1-methyl-cyclohexane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-04 _chem_comp.pdbx_modified_date 2019-03-15 _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 126.239 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8N _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 6FVK _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 E8N CAC C1 C 0 1 N N N 37.534 -18.157 -22.650 1.880 1.018 -0.101 CAC E8N 1 E8N CAB C2 C 0 1 N N N 36.822 -20.920 -22.084 -0.591 0.348 -1.525 CAB E8N 2 E8N CAA C3 C 0 1 N N N 34.867 -21.087 -24.162 -2.880 -0.490 0.100 CAA E8N 3 E8N CAD C4 C 0 1 N N N 34.440 -20.344 -22.876 -1.875 0.546 0.609 CAD E8N 4 E8N CAF C5 C 0 1 N N N 36.333 -18.717 -23.228 0.505 1.300 0.508 CAF E8N 5 E8N CAE C6 C 0 1 N N N 37.082 -17.764 -21.195 2.341 -0.382 0.306 CAE E8N 6 E8N CAH C7 C 0 1 N N N 36.493 -18.663 -20.444 1.336 -1.418 -0.202 CAH E8N 7 E8N CAG C8 C 0 1 N N N 35.408 -19.192 -21.076 -0.039 -1.137 0.407 CAG E8N 8 E8N CAI C9 C 0 1 N N N 35.809 -19.779 -22.321 -0.500 0.264 -0.000 CAI E8N 9 E8N H1 H1 H 0 1 N N N 38.344 -18.901 -22.624 1.815 1.078 -1.187 H1 E8N 10 E8N H2 H2 H 0 1 N N N 37.867 -17.272 -23.212 2.596 1.756 0.262 H2 E8N 11 E8N H3 H3 H 0 1 N N N 36.380 -21.669 -21.410 -0.919 1.346 -1.815 H3 E8N 12 E8N H4 H4 H 0 1 N N N 37.072 -21.393 -23.045 0.389 0.147 -1.959 H4 E8N 13 E8N H5 H5 H 0 1 N N N 37.735 -20.510 -21.628 -1.307 -0.390 -1.888 H5 E8N 14 E8N H6 H6 H 0 1 N N N 33.981 -21.529 -24.642 -3.859 -0.290 0.534 H6 E8N 15 E8N H7 H7 H 0 1 N N N 35.344 -20.377 -24.854 -2.945 -0.430 -0.986 H7 E8N 16 E8N H8 H8 H 0 1 N N N 35.581 -21.884 -23.905 -2.551 -1.488 0.390 H8 E8N 17 E8N H9 H9 H 0 1 N N N 33.739 -19.528 -23.105 -2.204 1.544 0.319 H9 E8N 18 E8N H10 H10 H 0 1 N N N 33.976 -21.034 -22.156 -1.810 0.486 1.695 H10 E8N 19 E8N H11 H11 H 0 1 N N N 35.577 -17.927 -23.346 0.570 1.240 1.595 H11 E8N 20 E8N H12 H12 H 0 1 N N N 36.565 -19.153 -24.211 0.176 2.298 0.218 H12 E8N 21 E8N H13 H13 H 0 1 N N N 37.983 -17.435 -20.656 3.321 -0.583 -0.127 H13 E8N 22 E8N H14 H14 H 0 1 N N N 36.384 -16.919 -21.292 2.406 -0.442 1.393 H14 E8N 23 E8N H15 H15 H 0 1 N N N 37.207 -19.469 -20.220 1.271 -1.359 -1.289 H15 E8N 24 E8N H16 H16 H 0 1 N N N 36.168 -18.190 -19.505 1.665 -2.416 0.088 H16 E8N 25 E8N H17 H17 H 0 1 N N N 34.673 -18.396 -21.267 -0.755 -1.875 0.045 H17 E8N 26 E8N H18 H18 H 0 1 N N N 34.954 -19.964 -20.438 0.026 -1.196 1.493 H18 E8N 27 # # 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 E8N CAA CAD SING N N 1 E8N CAF CAC SING N N 2 E8N CAF CAI SING N N 3 E8N CAD CAI SING N N 4 E8N CAC CAE SING N N 5 E8N CAI CAB SING N N 6 E8N CAI CAG SING N N 7 E8N CAE CAH SING N N 8 E8N CAG CAH SING N N 9 E8N CAC H1 SING N N 10 E8N CAC H2 SING N N 11 E8N CAB H3 SING N N 12 E8N CAB H4 SING N N 13 E8N CAB H5 SING N N 14 E8N CAA H6 SING N N 15 E8N CAA H7 SING N N 16 E8N CAA H8 SING N N 17 E8N CAD H9 SING N N 18 E8N CAD H10 SING N N 19 E8N CAF H11 SING N N 20 E8N CAF H12 SING N N 21 E8N CAE H13 SING N N 22 E8N CAE H14 SING N N 23 E8N CAH H15 SING N N 24 E8N CAH H16 SING N N 25 E8N CAG H17 SING N N 26 E8N CAG H18 SING N N 27 # # 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 E8N InChI InChI 1.03 "InChI=1S/C9H18/c1-3-9(2)7-5-4-6-8-9/h3-8H2,1-2H3" E8N InChIKey InChI 1.03 YPJRYQGOKHKNKZ-UHFFFAOYSA-N E8N SMILES_CANONICAL CACTVS 3.385 "CCC1(C)CCCCC1" E8N SMILES CACTVS 3.385 "CCC1(C)CCCCC1" E8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC1(CCCCC1)C" E8N SMILES "OpenEye OEToolkits" 2.0.6 "CCC1(CCCCC1)C" # _pdbx_chem_comp_identifier.comp_id E8N _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 1-ethyl-1-methyl-cyclohexane # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E8N "Create component" 2018-03-04 RCSB E8N "Initial release" 2019-03-20 RCSB ##