data_LQP
#

_chem_comp.id                                   LQP
_chem_comp.name                                 "2-(difluoromethoxy)-1-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-yl]ethan-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H15 F2 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-03-04
_chem_comp.pdbx_modified_date                   2022-03-11
_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                       219.228
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LQP
_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       5SLZ
_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
LQP  N1   N1   N  0  1  N  N  N  45.562  28.954  111.015  -0.790  -0.536   0.329  N1   LQP   1  
LQP  C4   C1   C  0  1  N  N  N  45.985  27.829  110.167  -1.075   0.687   1.097  C4   LQP   2  
LQP  C5   C2   C  0  1  N  N  S  46.859  26.984  111.094  -2.574   0.981   0.861  C5   LQP   3  
LQP  C6   C3   C  0  1  N  N  N  48.322  26.806  110.667  -2.746   1.517  -0.578  C6   LQP   4  
LQP  C7   C4   C  0  1  N  N  N  48.982  26.509  111.984  -4.082   0.924  -1.064  C7   LQP   5  
LQP  C8   C5   C  0  1  N  N  N  48.432  27.597  112.877  -4.340  -0.334  -0.220  C8   LQP   6  
LQP  C10  C6   C  0  1  N  N  N  46.602  29.210  112.020  -2.042  -1.281   0.144  C10  LQP   7  
LQP  F1   F1   F  0  1  N  N  N  41.845  32.741  112.581   3.847   1.368  -0.835  F1   LQP   8  
LQP  C1   C7   C  0  1  N  N  N  42.297  31.856  111.704   3.986   0.098  -0.264  C1   LQP   9  
LQP  F2   F2   F  0  1  N  N  N  41.826  32.274  110.538   4.239   0.227   1.106  F2   LQP  10  
LQP  O1   O1   O  0  1  N  N  N  43.724  31.785  111.747   2.781  -0.646  -0.458  O1   LQP  11  
LQP  C2   C8   C  0  1  N  N  N  44.342  31.050  110.702   1.626  -0.044   0.130  C2   LQP  12  
LQP  C3   C9   C  0  1  N  N  N  44.367  29.566  110.964   0.420  -0.908  -0.134  C3   LQP  13  
LQP  O2   O2   O  0  1  N  N  N  43.333  28.926  111.132   0.538  -1.938  -0.764  O2   LQP  14  
LQP  C9   C10  C  0  1  N  N  R  46.972  27.785  112.418  -3.176  -0.457   0.778  C9   LQP  15  
LQP  H1   H1   H  0  1  N  N  N  45.115  27.254  109.816  -0.886   0.518   2.158  H1   LQP  16  
LQP  H2   H2   H  0  1  N  N  N  46.562  28.186  109.301  -0.466   1.513   0.731  H2   LQP  17  
LQP  H3   H3   H  0  1  N  N  N  46.391  26.006  111.280  -3.025   1.606   1.631  H3   LQP  18  
LQP  H4   H4   H  0  1  N  N  N  48.436  25.969  109.962  -2.793   2.606  -0.574  H4   LQP  19  
LQP  H5   H5   H  0  1  N  N  N  48.723  27.725  110.214  -1.926   1.174  -1.210  H5   LQP  20  
LQP  H6   H6   H  0  1  N  N  N  48.701  25.512  112.353  -4.886   1.645  -0.914  H6   LQP  21  
LQP  H7   H7   H  0  1  N  N  N  50.077  26.576  111.904  -4.010   0.658  -2.118  H7   LQP  22  
LQP  H8   H8   H  0  1  N  N  N  48.469  27.288  113.932  -5.282  -0.233   0.319  H8   LQP  23  
LQP  H9   H9   H  0  1  N  N  N  49.002  28.529  112.748  -4.374  -1.213  -0.864  H9   LQP  24  
LQP  H10  H10  H  0  1  N  N  N  47.460  29.745  111.587  -2.237  -1.420  -0.920  H10  LQP  25  
LQP  H11  H11  H  0  1  N  N  N  46.208  29.780  112.875  -1.971  -2.251   0.636  H11  LQP  26  
LQP  H12  H12  H  0  1  N  N  N  41.893  30.860  111.936   4.816  -0.425  -0.739  H12  LQP  27  
LQP  H13  H13  H  0  1  N  N  N  45.377  31.404  110.589   1.774   0.054   1.205  H13  LQP  28  
LQP  H14  H14  H  0  1  N  N  N  43.788  31.232  109.769   1.469   0.942  -0.307  H14  LQP  29  
LQP  H15  H15  H  0  1  N  N  N  46.273  27.391  113.170  -3.484  -0.843   1.750  H15  LQP  30  
#   #
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
LQP  C4   N1   SING  N  N   1  
LQP  C4   C5   SING  N  N   2  
LQP  F2   C1   SING  N  N   3  
LQP  C6   C5   SING  N  N   4  
LQP  C6   C7   SING  N  N   5  
LQP  C2   C3   SING  N  N   6  
LQP  C2   O1   SING  N  N   7  
LQP  C3   N1   SING  N  N   8  
LQP  C3   O2   DOUB  N  N   9  
LQP  N1   C10  SING  N  N  10  
LQP  C5   C9   SING  N  N  11  
LQP  C1   O1   SING  N  N  12  
LQP  C1   F1   SING  N  N  13  
LQP  C7   C8   SING  N  N  14  
LQP  C10  C9   SING  N  N  15  
LQP  C9   C8   SING  N  N  16  
LQP  C4   H1   SING  N  N  17  
LQP  C4   H2   SING  N  N  18  
LQP  C5   H3   SING  N  N  19  
LQP  C6   H4   SING  N  N  20  
LQP  C6   H5   SING  N  N  21  
LQP  C7   H6   SING  N  N  22  
LQP  C7   H7   SING  N  N  23  
LQP  C8   H8   SING  N  N  24  
LQP  C8   H9   SING  N  N  25  
LQP  C10  H10  SING  N  N  26  
LQP  C10  H11  SING  N  N  27  
LQP  C1   H12  SING  N  N  28  
LQP  C2   H13  SING  N  N  29  
LQP  C2   H14  SING  N  N  30  
LQP  C9   H15  SING  N  N  31  
#   #
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
LQP  SMILES            ACDLabs               12.01  "FC(F)OCC(=O)N1CC2CCCC2C1"  
LQP  InChI             InChI                 1.03   "InChI=1S/C10H15F2NO2/c11-10(12)15-6-9(14)13-4-7-2-1-3-8(7)5-13/h7-8,10H,1-6H2/t7-,8+"  
LQP  InChIKey          InChI                 1.03   GFKMUMPBDKROCT-OCAPTIKFSA-N  
LQP  SMILES_CANONICAL  CACTVS                3.385  "FC(F)OCC(=O)N1C[C@H]2CCC[C@H]2C1"  
LQP  SMILES            CACTVS                3.385  "FC(F)OCC(=O)N1C[CH]2CCC[CH]2C1"  
LQP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1C[C@@H]2CN(C[C@@H]2C1)C(=O)COC(F)F"  
LQP  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CC2CN(CC2C1)C(=O)COC(F)F"  
#   #
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
LQP  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(difluoromethoxy)-1-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-yl]ethan-1-one"  
LQP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[(3~{a}~{R},6~{a}~{S})-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-yl]-2-[bis(fluoranyl)methoxy]ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LQP  "Create component"  2022-03-04  RCSB  
LQP  "Initial release"   2022-03-16  RCSB  
##
