data_NWO
#

_chem_comp.id                                   NWO
_chem_comp.name                                 "(1S,3S)-3-methylcyclohexan-1-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H14 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-04-12
_chem_comp.pdbx_modified_date                   2022-05-13
_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                       114.185
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NWO
_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       7JNS
_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
NWO  C02  C1   C  0  1  N  N  S  15.342  -10.956  12.877  -1.177   0.722   0.458  C02  NWO   1  
NWO  C03  C2   C  0  1  N  N  N  16.155  -12.223  12.576   0.309   1.001   0.695  C03  NWO   2  
NWO  C04  C3   C  0  1  N  N  S  17.649  -11.936  12.432   1.145   0.190  -0.297  C04  NWO   3  
NWO  C05  C4   C  0  1  N  N  N  18.296  -13.071  11.612   2.631   0.469  -0.059  C05  NWO   4  
NWO  C06  C5   C  0  1  N  N  N  17.884  -10.571  11.759   0.868  -1.301  -0.097  C06  NWO   5  
NWO  C07  C6   C  0  1  N  N  N  17.365   -9.398  12.597  -0.617  -1.580  -0.335  C07  NWO   6  
NWO  C08  C7   C  0  1  N  N  N  16.162   -9.791  13.460  -1.454  -0.769   0.657  C08  NWO   7  
NWO  O01  O1   O  0  1  N  N  N  14.321  -11.295  13.789  -1.524   1.097  -0.877  O01  NWO   8  
NWO  H1   H1   H  0  1  N  N  N  14.892  -10.612  11.934  -1.772   1.300   1.164  H1   NWO   9  
NWO  H2   H2   H  0  1  N  N  N  15.788  -12.664  11.637   0.506   2.064   0.553  H2   NWO  10  
NWO  H3   H3   H  0  1  N  N  N  16.011  -12.939  13.398   0.574   0.715   1.713  H3   NWO  11  
NWO  H4   H4   H  0  1  N  N  N  18.106  -11.920  13.432   0.880   0.476  -1.314  H4   NWO  12  
NWO  H5   H5   H  0  1  N  N  N  18.115  -14.034  12.112   2.896   0.183   0.959  H5   NWO  13  
NWO  H6   H6   H  0  1  N  N  N  17.855  -13.092  10.604   3.226  -0.108  -0.766  H6   NWO  14  
NWO  H7   H7   H  0  1  N  N  N  19.379  -12.896  11.535   2.828   1.532  -0.201  H7   NWO  15  
NWO  H8   H8   H  0  1  N  N  N  18.964  -10.439  11.601   1.464  -1.879  -0.804  H8   NWO  16  
NWO  H9   H9   H  0  1  N  N  N  17.368  -10.565  10.788   1.133  -1.587   0.920  H9   NWO  17  
NWO  H10  H10  H  0  1  N  N  N  18.174   -9.048  13.255  -0.883  -1.294  -1.353  H10  NWO  18  
NWO  H11  H11  H  0  1  N  N  N  17.065   -8.585  11.920  -0.815  -2.643  -0.193  H11  NWO  19  
NWO  H12  H12  H  0  1  N  N  N  16.528  -10.087  14.454  -1.188  -1.055   1.675  H12  NWO  20  
NWO  H13  H13  H  0  1  N  N  N  15.503   -8.916  13.557  -2.512  -0.968   0.488  H13  NWO  21  
NWO  H14  H14  H  0  1  N  N  N  13.805  -10.523  13.989  -2.454   0.948  -1.098  H14  NWO  22  
#   #
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
NWO  C05  C04  SING  N  N   1  
NWO  C06  C04  SING  N  N   2  
NWO  C06  C07  SING  N  N   3  
NWO  C04  C03  SING  N  N   4  
NWO  C03  C02  SING  N  N   5  
NWO  C07  C08  SING  N  N   6  
NWO  C02  C08  SING  N  N   7  
NWO  C02  O01  SING  N  N   8  
NWO  C02  H1   SING  N  N   9  
NWO  C03  H2   SING  N  N  10  
NWO  C03  H3   SING  N  N  11  
NWO  C04  H4   SING  N  N  12  
NWO  C05  H5   SING  N  N  13  
NWO  C05  H6   SING  N  N  14  
NWO  C05  H7   SING  N  N  15  
NWO  C06  H8   SING  N  N  16  
NWO  C06  H9   SING  N  N  17  
NWO  C07  H10  SING  N  N  18  
NWO  C07  H11  SING  N  N  19  
NWO  C08  H12  SING  N  N  20  
NWO  C08  H13  SING  N  N  21  
NWO  O01  H14  SING  N  N  22  
#   #
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
NWO  SMILES            ACDLabs               12.01  "CC1CC(O)CCC1"  
NWO  InChI             InChI                 1.03   "InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7-/m0/s1"  
NWO  InChIKey          InChI                 1.03   HTSABYAWKQAHBT-BQBZGAKWSA-N  
NWO  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1CCC[C@H](O)C1"  
NWO  SMILES            CACTVS                3.385  "C[CH]1CCC[CH](O)C1"  
NWO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1CCC[C@@H](C1)O"  
NWO  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCCC(C1)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
NWO  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S,3S)-3-methylcyclohexan-1-ol"  
NWO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{S},3~{S})-3-methylcyclohexan-1-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NWO  "Create component"  2022-04-12  RCSB  
NWO  "Initial release"   2022-05-18  RCSB  
##
