data_QTE
#

_chem_comp.id                                   QTE
_chem_comp.name                                 methylcyclohexane
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H14"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-06
_chem_comp.pdbx_modified_date                   2020-11-13
_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                       98.186
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QTE
_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       6ZJ6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
QTE  C    C1   C  0  1  N  N  N   1.145  22.657  10.595   2.466   0.000   0.084  C    QTE   1  
QTE  C1   C2   C  0  1  N  N  N   0.525  22.234  11.919   0.998   0.000  -0.350  C1   QTE   2  
QTE  C2   C3   C  0  1  N  N  N  -0.442  21.055  11.771   0.305  -1.249   0.198  C2   QTE   3  
QTE  C3   C4   C  0  1  N  N  N  -1.038  20.599  13.127  -1.162  -1.249  -0.236  C3   QTE   4  
QTE  C4   C5   C  0  1  N  N  N   0.038  20.346  14.169  -1.856  -0.000   0.311  C4   QTE   5  
QTE  C5   C6   C  0  1  N  N  N   0.994  21.511  14.283  -1.162   1.249  -0.236  C5   QTE   6  
QTE  C6   C7   C  0  1  N  N  N   1.589  21.878  12.923   0.305   1.249   0.198  C6   QTE   7  
QTE  H1   H1   H  0  1  N  N  N   1.827  23.504  10.763   2.523   0.000   1.172  H1   QTE   8  
QTE  H2   H2   H  0  1  N  N  N   1.706  21.813  10.167   2.960  -0.890  -0.306  H2   QTE   9  
QTE  H3   H3   H  0  1  N  N  N   0.350  22.960   9.898   2.960   0.890  -0.306  H3   QTE  10  
QTE  H4   H4   H  0  1  N  N  N  -0.045  23.088  12.314   0.941   0.000  -1.438  H4   QTE  11  
QTE  H5   H5   H  0  1  N  N  N  -1.266  21.356  11.108   0.799  -2.139  -0.192  H5   QTE  12  
QTE  H6   H6   H  0  1  N  N  N   0.100  20.209  11.322   0.362  -1.249   1.286  H6   QTE  13  
QTE  H7   H7   H  0  1  N  N  N  -1.714  21.383  13.499  -1.219  -1.249  -1.324  H7   QTE  14  
QTE  H8   H8   H  0  1  N  N  N  -1.605  19.670  12.970  -1.656  -2.139   0.154  H8   QTE  15  
QTE  H9   H9   H  0  1  N  N  N  -0.443  20.183  15.145  -2.901  -0.000   0.002  H9   QTE  16  
QTE  H10  H10  H  0  1  N  N  N   0.605  19.447  13.885  -1.798  -0.000   1.400  H10  QTE  17  
QTE  H11  H11  H  0  1  N  N  N   1.810  21.239  14.969  -1.219   1.249  -1.324  H11  QTE  18  
QTE  H12  H12  H  0  1  N  N  N   0.453  22.381  14.683  -1.656   2.139   0.154  H12  QTE  19  
QTE  H13  H13  H  0  1  N  N  N   2.163  21.020  12.543   0.362   1.249   1.286  H13  QTE  20  
QTE  H14  H14  H  0  1  N  N  N   2.260  22.740  13.050   0.799   2.139  -0.192  H14  QTE  21  
#   #
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
QTE  C   C1   SING  N  N   1  
QTE  C2  C1   SING  N  N   2  
QTE  C2  C3   SING  N  N   3  
QTE  C1  C6   SING  N  N   4  
QTE  C6  C5   SING  N  N   5  
QTE  C3  C4   SING  N  N   6  
QTE  C4  C5   SING  N  N   7  
QTE  C   H1   SING  N  N   8  
QTE  C   H2   SING  N  N   9  
QTE  C   H3   SING  N  N  10  
QTE  C1  H4   SING  N  N  11  
QTE  C2  H5   SING  N  N  12  
QTE  C2  H6   SING  N  N  13  
QTE  C3  H7   SING  N  N  14  
QTE  C3  H8   SING  N  N  15  
QTE  C4  H9   SING  N  N  16  
QTE  C4  H10  SING  N  N  17  
QTE  C5  H11  SING  N  N  18  
QTE  C5  H12  SING  N  N  19  
QTE  C6  H13  SING  N  N  20  
QTE  C6  H14  SING  N  N  21  
#   #
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
QTE  InChI             InChI                 1.03   "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3"  
QTE  InChIKey          InChI                 1.03   UAEPNZWRGJTJPN-UHFFFAOYSA-N  
QTE  SMILES_CANONICAL  CACTVS                3.385  CC1CCCCC1  
QTE  SMILES            CACTVS                3.385  CC1CCCCC1  
QTE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  CC1CCCCC1  
QTE  SMILES            "OpenEye OEToolkits"  2.0.7  CC1CCCCC1  
#
_pdbx_chem_comp_identifier.comp_id          QTE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       methylcyclohexane
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QTE  "Create component"  2020-08-06  PDBE  
QTE  "Initial release"   2020-11-18  RCSB  
##
