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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
E8N "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 E8N SER None "Covalent chemical modification" "Amino-acid side chain" "Any position" CAE OG  ? ? 
2 E8N THR None "Covalent chemical modification" "Amino-acid side chain" "Any position" CAE OG1 ? ? 
# 
