data_LT7
#

_chem_comp.id                                   LT7
_chem_comp.name                                 "~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H17 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-13
_chem_comp.pdbx_modified_date                   2020-04-24
_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                       231.294
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LT7
_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       5QPD
_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
LT7  N1   N1   N  0  1  Y  N  N  -6.175  -10.901  -15.673   0.161  -1.756  -0.233  N1   LT7   1  
LT7  C4   C1   C  0  1  Y  N  N  -4.085  -12.194  -15.521   2.083  -0.190   0.038  C4   LT7   2  
LT7  C5   C2   C  0  1  Y  N  N  -2.714  -12.154  -15.163   3.036  -1.074  -0.464  C5   LT7   3  
LT7  C6   C3   C  0  1  Y  N  N  -1.861  -13.195  -15.570   4.358  -0.686  -0.543  C6   LT7   4  
LT7  C7   C4   C  0  1  Y  N  N  -4.938  -11.088  -15.198   0.659  -0.601   0.125  C7   LT7   5  
LT7  C8   C5   C  0  1  Y  N  N  -5.567   -9.125  -14.558  -1.431  -0.605   0.481  C8   LT7   6  
LT7  C10  C6   C  0  1  N  N  N  -6.959   -6.234  -12.426  -4.891   0.766   0.056  C10  LT7   7  
LT7  N    N2   N  0  1  Y  N  N  -4.530   -9.949  -14.442  -0.366   0.149   0.588  N    LT7   8  
LT7  C    C7   C  0  1  N  N  N  -1.457  -15.397  -16.690   6.184   0.993  -0.212  C    LT7   9  
LT7  O    O1   O  0  1  Y  N  N  -6.582   -9.690  -15.293  -1.035  -1.773  -0.035  O    LT7  10  
LT7  C1   C8   C  0  1  Y  N  N  -2.356  -14.275  -16.323   4.738   0.576  -0.124  C1   LT7  11  
LT7  C11  C9   C  0  1  N  N  N  -6.461   -4.947  -13.120  -5.348   1.902  -0.862  C11  LT7  12  
LT7  C12  C10  C  0  1  N  N  N  -8.335   -6.009  -11.807  -5.815  -0.440  -0.127  C12  LT7  13  
LT7  C2   C11  C  0  1  Y  N  N  -3.712  -14.303  -16.682   3.796   1.457   0.375  C2   LT7  14  
LT7  C3   C12  C  0  1  Y  N  N  -4.587  -13.288  -16.282   2.472   1.078   0.464  C3   LT7  15  
LT7  C9   C13  C  0  1  N  N  N  -5.667   -7.711  -14.077  -2.838  -0.228   0.867  C9   LT7  16  
LT7  N2   N3   N  0  1  N  N  N  -7.046   -7.395  -13.487  -3.514   0.384  -0.284  N2   LT7  17  
LT7  H1   H1   H  0  1  N  N  N  -2.327  -11.330  -14.582   2.741  -2.060  -0.791  H1   LT7  18  
LT7  H2   H2   H  0  1  N  N  N  -0.815  -13.165  -15.302   5.098  -1.370  -0.932  H2   LT7  19  
LT7  H3   H3   H  0  1  N  N  N  -6.245   -6.522  -11.640  -4.931   1.099   1.093  H3   LT7  20  
LT7  H4   H4   H  0  1  N  N  N  -0.992  -15.191  -17.666   6.370   1.457  -1.180  H4   LT7  21  
LT7  H5   H5   H  0  1  N  N  N  -0.673  -15.504  -15.926   6.405   1.707   0.582  H5   LT7  22  
LT7  H6   H6   H  0  1  N  N  N  -2.039  -16.328  -16.751   6.822   0.116  -0.100  H6   LT7  23  
LT7  H7   H7   H  0  1  N  N  N  -6.399   -4.133  -12.383  -6.370   2.184  -0.609  H7   LT7  24  
LT7  H8   H8   H  0  1  N  N  N  -5.466   -5.126  -13.554  -4.690   2.761  -0.731  H8   LT7  25  
LT7  H9   H9   H  0  1  N  N  N  -7.164   -4.666  -13.918  -5.309   1.569  -1.899  H9   LT7  26  
LT7  H10  H10  H  0  1  N  N  N  -8.276   -5.198  -11.066  -5.775  -0.774  -1.165  H10  LT7  27  
LT7  H11  H11  H  0  1  N  N  N  -9.051   -5.733  -12.595  -5.490  -1.250   0.527  H11  LT7  28  
LT7  H12  H12  H  0  1  N  N  N  -8.671   -6.933  -11.314  -6.837  -0.157   0.125  H12  LT7  29  
LT7  H13  H13  H  0  1  N  N  N  -4.087  -15.122  -17.277   4.098   2.441   0.701  H13  LT7  30  
LT7  H14  H14  H  0  1  N  N  N  -5.633  -13.333  -16.548   1.737   1.767   0.853  H14  LT7  31  
LT7  H15  H15  H  0  1  N  N  N  -4.904   -7.546  -13.302  -3.382  -1.122   1.175  H15  LT7  32  
LT7  H16  H16  H  0  1  N  N  N  -5.481   -7.035  -14.924  -2.810   0.482   1.693  H16  LT7  33  
LT7  H17  H17  H  0  1  N  N  N  -7.661   -7.117  -14.225  -2.994   1.178  -0.629  H17  LT7  34  
#   #
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
LT7  C    C1   SING  N  N   1  
LT7  C2   C1   DOUB  Y  N   2  
LT7  C2   C3   SING  Y  N   3  
LT7  C1   C6   SING  Y  N   4  
LT7  C3   C4   DOUB  Y  N   5  
LT7  N1   O    SING  Y  N   6  
LT7  N1   C7   DOUB  Y  N   7  
LT7  C6   C5   DOUB  Y  N   8  
LT7  C4   C7   SING  N  N   9  
LT7  C4   C5   SING  Y  N  10  
LT7  O    C8   SING  Y  N  11  
LT7  C7   N    SING  Y  N  12  
LT7  C8   N    DOUB  Y  N  13  
LT7  C8   C9   SING  N  N  14  
LT7  C9   N2   SING  N  N  15  
LT7  N2   C10  SING  N  N  16  
LT7  C11  C10  SING  N  N  17  
LT7  C10  C12  SING  N  N  18  
LT7  C5   H1   SING  N  N  19  
LT7  C6   H2   SING  N  N  20  
LT7  C10  H3   SING  N  N  21  
LT7  C    H4   SING  N  N  22  
LT7  C    H5   SING  N  N  23  
LT7  C    H6   SING  N  N  24  
LT7  C11  H7   SING  N  N  25  
LT7  C11  H8   SING  N  N  26  
LT7  C11  H9   SING  N  N  27  
LT7  C12  H10  SING  N  N  28  
LT7  C12  H11  SING  N  N  29  
LT7  C12  H12  SING  N  N  30  
LT7  C2   H13  SING  N  N  31  
LT7  C3   H14  SING  N  N  32  
LT7  C9   H15  SING  N  N  33  
LT7  C9   H16  SING  N  N  34  
LT7  N2   H17  SING  N  N  35  
#   #
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
LT7  InChI             InChI                 1.03   "InChI=1S/C13H17N3O/c1-9(2)14-8-12-15-13(16-17-12)11-6-4-10(3)5-7-11/h4-7,9,14H,8H2,1-3H3"  
LT7  InChIKey          InChI                 1.03   XQOSNFJUNZPHAW-UHFFFAOYSA-N  
LT7  SMILES_CANONICAL  CACTVS                3.385  "CC(C)NCc1onc(n1)c2ccc(C)cc2"  
LT7  SMILES            CACTVS                3.385  "CC(C)NCc1onc(n1)c2ccc(C)cc2"  
LT7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)c2nc(on2)CNC(C)C"  
LT7  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)c2nc(on2)CNC(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          LT7
_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       "~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-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
LT7  "Create component"  2019-03-13  RCSB  
LT7  "Initial release"   2020-04-29  RCSB  
##
