data_LFG
#

_chem_comp.id                                   LFG
_chem_comp.name                                 "N-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H19 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-22
_chem_comp.pdbx_modified_date                   2019-05-03
_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                       221.299
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LFG
_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       5QOZ
_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
LFG  N1   N1   N  0  1  Y  N  N  -36.174  18.727  75.380   2.166  -0.868  -0.368  N1   LFG   1  
LFG  N3   N2   N  0  1  N  N  N  -38.637  18.359  77.915  -0.517   1.136   0.491  N3   LFG   2  
LFG  C4   C1   C  0  1  Y  N  N  -35.746  19.531  76.297   2.819   0.120   0.168  C4   LFG   3  
LFG  C5   C2   C  0  1  Y  N  N  -37.574  18.639  77.034   0.706   0.534   0.256  C5   LFG   4  
LFG  C6   C3   C  0  1  N  N  N  -38.940  19.245  79.045  -1.753   0.465   0.082  C6   LFG   5  
LFG  C7   C4   C  0  1  N  N  N  -39.415  18.410  80.232  -2.862   1.514  -0.140  C7   LFG   6  
LFG  C8   C5   C  0  1  N  N  N  -39.352  19.170  81.530  -3.949   1.007  -0.965  C8   LFG   7  
LFG  C10  C6   C  0  1  N  N  N  -40.829  21.109  80.831  -3.840  -1.431  -0.563  C10  LFG   8  
LFG  C1   C7   C  0  1  N  N  N  -33.462  20.025  77.319   5.148  -1.008  -0.042  C1   LFG   9  
LFG  C11  C8   C  0  1  N  N  N  -41.107  20.645  79.422  -2.883  -1.740   0.604  C11  LFG  10  
LFG  C12  C9   C  0  1  N  N  N  -39.892  20.347  78.578  -2.199  -0.479   1.165  C12  LFG  11  
LFG  C2   C10  C  0  1  N  N  N  -33.238  19.753  75.880   5.148   0.202  -0.978  C2   LFG  12  
LFG  C3   C11  C  0  1  N  N  N  -34.551  20.357  76.326   4.316   0.227   0.307  C3   LFG  13  
LFG  C9   C12  C  0  1  N  N  N  -40.556  20.013  81.828  -4.665  -0.197  -0.319  C9   LFG  14  
LFG  N2   N3   N  0  1  Y  N  N  -37.367  18.152  75.840   0.903  -0.627  -0.318  N2   LFG  15  
LFG  O1   O1   O  0  1  Y  N  N  -36.580  19.509  77.369   1.914   1.032   0.576  O1   LFG  16  
LFG  H1   H1   H  0  1  N  N  N  -39.465  18.319  77.356  -0.556   2.002   0.926  H1   LFG  17  
LFG  H2   H2   H  0  1  N  N  N  -38.003  19.735  79.349  -1.582  -0.087  -0.842  H2   LFG  18  
LFG  H3   H3   H  0  1  N  N  N  -40.456  18.102  80.053  -3.264   1.813   0.827  H3   LFG  19  
LFG  H4   H4   H  0  1  N  N  N  -38.777  17.518  80.314  -2.429   2.388  -0.626  H4   LFG  20  
LFG  H5   H5   H  0  1  N  N  N  -39.234  18.442  82.346  -4.674   1.805  -1.125  H5   LFG  21  
LFG  H6   H6   H  0  1  N  N  N  -38.473  19.830  81.497  -3.546   0.700  -1.931  H6   LFG  22  
LFG  H7   H7   H  0  1  N  N  N  -39.950  21.770  80.804  -3.255  -1.291  -1.472  H7   LFG  23  
LFG  H8   H8   H  0  1  N  N  N  -41.704  21.676  81.181  -4.509  -2.281  -0.702  H8   LFG  24  
LFG  H9   H9   H  0  1  N  N  N  -33.596  19.188  78.020   4.613  -1.899  -0.371  H9   LFG  25  
LFG  H10  H10  H  0  1  N  N  N  -32.908  20.835  77.816   6.048  -1.191   0.545  H10  LFG  26  
LFG  H11  H11  H  0  1  N  N  N  -41.685  21.432  78.915  -3.446  -2.220   1.404  H11  LFG  27  
LFG  H12  H12  H  0  1  N  N  N  -41.710  19.727  79.482  -2.114  -2.429   0.254  H12  LFG  28  
LFG  H13  H13  H  0  1  N  N  N  -39.307  21.276  78.509  -1.329  -0.780   1.750  H13  LFG  29  
LFG  H14  H14  H  0  1  N  N  N  -40.251  20.065  77.577  -2.899   0.040   1.820  H14  LFG  30  
LFG  H15  H15  H  0  1  N  N  N  -33.207  18.715  75.516   6.048   0.816  -1.006  H15  LFG  31  
LFG  H16  H16  H  0  1  N  N  N  -32.519  20.362  75.312   4.613   0.108  -1.923  H16  LFG  32  
LFG  H17  H17  H  0  1  N  N  N  -34.683  21.426  76.103   4.668   0.858   1.123  H17  LFG  33  
LFG  H18  H18  H  0  1  N  N  N  -40.411  20.478  82.815  -4.766  -0.030   0.753  H18  LFG  34  
LFG  H19  H19  H  0  1  N  N  N  -41.435  19.353  81.859  -5.651  -0.320  -0.767  H19  LFG  35  
#   #
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
LFG  N1   N2   SING  Y  N   1  
LFG  N1   C4   DOUB  Y  N   2  
LFG  N2   C5   DOUB  Y  N   3  
LFG  C2   C3   SING  N  N   4  
LFG  C2   C1   SING  N  N   5  
LFG  C4   C3   SING  N  N   6  
LFG  C4   O1   SING  Y  N   7  
LFG  C3   C1   SING  N  N   8  
LFG  C5   O1   SING  Y  N   9  
LFG  C5   N3   SING  N  N  10  
LFG  N3   C6   SING  N  N  11  
LFG  C12  C6   SING  N  N  12  
LFG  C12  C11  SING  N  N  13  
LFG  C6   C7   SING  N  N  14  
LFG  C11  C10  SING  N  N  15  
LFG  C7   C8   SING  N  N  16  
LFG  C10  C9   SING  N  N  17  
LFG  C8   C9   SING  N  N  18  
LFG  N3   H1   SING  N  N  19  
LFG  C6   H2   SING  N  N  20  
LFG  C7   H3   SING  N  N  21  
LFG  C7   H4   SING  N  N  22  
LFG  C8   H5   SING  N  N  23  
LFG  C8   H6   SING  N  N  24  
LFG  C10  H7   SING  N  N  25  
LFG  C10  H8   SING  N  N  26  
LFG  C1   H9   SING  N  N  27  
LFG  C1   H10  SING  N  N  28  
LFG  C11  H11  SING  N  N  29  
LFG  C11  H12  SING  N  N  30  
LFG  C12  H13  SING  N  N  31  
LFG  C12  H14  SING  N  N  32  
LFG  C2   H15  SING  N  N  33  
LFG  C2   H16  SING  N  N  34  
LFG  C3   H17  SING  N  N  35  
LFG  C9   H18  SING  N  N  36  
LFG  C9   H19  SING  N  N  37  
#   #
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
LFG  SMILES            ACDLabs               12.01  "n2nc(NC1CCCCCC1)oc2C3CC3"  
LFG  InChI             InChI                 1.03   "InChI=1S/C12H19N3O/c1-2-4-6-10(5-3-1)13-12-15-14-11(16-12)9-7-8-9/h9-10H,1-8H2,(H,13,15)"  
LFG  InChIKey          InChI                 1.03   JVKMRHJNTQEBIV-UHFFFAOYSA-N  
LFG  SMILES_CANONICAL  CACTVS                3.385  "C1CCCC(CC1)Nc2oc(nn2)C3CC3"  
LFG  SMILES            CACTVS                3.385  "C1CCCC(CC1)Nc2oc(nn2)C3CC3"  
LFG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1CCCC(CC1)Nc2nnc(o2)C3CC3"  
LFG  SMILES            "OpenEye OEToolkits"  2.0.6  "C1CCCC(CC1)Nc2nnc(o2)C3CC3"  
#   #
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
LFG  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine"  
LFG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LFG  "Create component"  2019-02-22  RCSB  
LFG  "Initial release"   2019-05-08  RCSB  
##
