data_L2K
#

_chem_comp.id                                   L2K
_chem_comp.name                                 "3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H10 F2 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-16
_chem_comp.pdbx_modified_date                   2020-04-10
_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                       236.221
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L2K
_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       6S9Z
_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
L2K  C4   C1   C  0  1  N  N  N  37.960  -5.847  -3.366   0.519  -0.401  -0.050  C4   L2K   1  
L2K  C5   C2   C  0  1  N  N  N  35.745  -4.814  -4.573   3.272  -0.571  -0.031  C5   L2K   2  
L2K  C6   C3   C  0  1  N  N  N  35.031  -2.833  -5.273   5.004   0.892  -0.113  C6   L2K   3  
L2K  N1   N1   N  0  1  N  N  N  35.834  -6.113  -4.184   2.489  -1.714   0.044  N1   L2K   4  
L2K  C7   C4   C  0  1  N  N  N  36.516  -2.694  -4.949   3.742   1.648   0.367  C7   L2K   5  
L2K  C8   C5   C  0  1  N  N  N  38.078  -4.448  -3.907   1.255   0.909  -0.124  C8   L2K   6  
L2K  N2   N2   N  0  1  N  N  N  34.743  -4.269  -5.164   4.554  -0.509  -0.179  N2   L2K   7  
L2K  C9   C6   C  0  1  Y  N  N  38.958  -7.410  -1.699  -1.629   0.856  -0.059  C9   L2K   8  
L2K  C10  C7   C  0  1  Y  N  N  40.073  -7.972  -1.117  -3.009   0.881  -0.036  C10  L2K   9  
L2K  N3   N3   N  0  1  N  N  N  36.749  -3.978  -4.274   2.683   0.677   0.083  N3   L2K  10  
L2K  N    N4   N  0  1  N  N  N  36.942  -6.619  -3.517   1.097  -1.548  -0.002  N    L2K  11  
L2K  C    C8   C  0  1  Y  N  N  41.330  -7.562  -1.457  -3.726  -0.306   0.026  C    L2K  12  
L2K  C1   C9   C  0  1  Y  N  N  41.520  -6.559  -2.370  -3.061  -1.521   0.066  C1   L2K  13  
L2K  C2   C10  C  0  1  Y  N  N  40.414  -5.975  -2.960  -1.683  -1.558   0.043  C2   L2K  14  
L2K  C3   C11  C  0  1  Y  N  N  39.131  -6.402  -2.649  -0.955  -0.367  -0.025  C3   L2K  15  
L2K  F    F1   F  0  1  N  N  N  42.396  -8.167  -0.890  -5.076  -0.277   0.048  F    L2K  16  
L2K  F1   F2   F  0  1  N  N  N  39.945  -8.937  -0.182  -3.663   2.063  -0.074  F1   L2K  17  
L2K  H1   H1   H  0  1  N  N  N  34.824  -2.475  -6.292   5.312   1.244  -1.098  H1   L2K  18  
L2K  H2   H2   H  0  1  N  N  N  34.425  -2.263  -4.554   5.815   1.002   0.606  H2   L2K  19  
L2K  H3   H3   H  0  1  N  N  N  37.125  -2.595  -5.859   3.798   1.863   1.434  H3   L2K  20  
L2K  H4   H4   H  0  1  N  N  N  36.711  -1.841  -4.283   3.595   2.564  -0.206  H4   L2K  21  
L2K  H5   H5   H  0  1  N  N  N  38.729  -4.447  -4.793   1.098   1.359  -1.105  H5   L2K  22  
L2K  H7   H7   H  0  1  N  N  N  37.968  -7.743  -1.425  -1.071   1.780  -0.108  H7   L2K  23  
L2K  H8   H8   H  0  1  N  N  N  42.517  -6.230  -2.625  -3.624  -2.441   0.115  H8   L2K  24  
L2K  H9   H9   H  0  1  N  N  N  40.551  -5.175  -3.673  -1.166  -2.506   0.070  H9   L2K  25  
L2K  H10  H10  H  0  1  N  N  N  35.072  -6.728  -4.386   2.889  -2.595   0.121  H10  L2K  26  
L2K  H11  H11  H  0  1  N  N  N  38.505  -3.788  -3.138   0.879   1.581   0.648  H11  L2K  27  
#   #
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
L2K  C6   N2   SING  N  N   1  
L2K  C6   C7   SING  N  N   2  
L2K  N2   C5   DOUB  N  N   3  
L2K  C7   N3   SING  N  N   4  
L2K  C5   N3   SING  N  N   5  
L2K  C5   N1   SING  N  N   6  
L2K  N3   C8   SING  N  N   7  
L2K  N1   N    SING  N  N   8  
L2K  C8   C4   SING  N  N   9  
L2K  N    C4   DOUB  N  N  10  
L2K  C4   C3   SING  N  N  11  
L2K  C2   C3   DOUB  Y  N  12  
L2K  C2   C1   SING  Y  N  13  
L2K  C3   C9   SING  Y  N  14  
L2K  C1   C    DOUB  Y  N  15  
L2K  C9   C10  DOUB  Y  N  16  
L2K  C    C10  SING  Y  N  17  
L2K  C    F    SING  N  N  18  
L2K  C10  F1   SING  N  N  19  
L2K  C6   H1   SING  N  N  20  
L2K  C6   H2   SING  N  N  21  
L2K  C7   H3   SING  N  N  22  
L2K  C7   H4   SING  N  N  23  
L2K  C8   H5   SING  N  N  24  
L2K  C9   H7   SING  N  N  25  
L2K  C1   H8   SING  N  N  26  
L2K  C2   H9   SING  N  N  27  
L2K  N1   H10  SING  N  N  28  
L2K  C8   H11  SING  N  N  29  
#   #
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
L2K  InChI             InChI                 1.03   "InChI=1S/C11H10F2N4/c12-8-2-1-7(5-9(8)13)10-6-17-4-3-14-11(17)16-15-10/h1-2,5H,3-4,6H2,(H,14,16)"  
L2K  InChIKey          InChI                 1.03   HQCSFWFWWSDEFP-UHFFFAOYSA-N  
L2K  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(cc1F)C2=NNC3=NCCN3C2"  
L2K  SMILES            CACTVS                3.385  "Fc1ccc(cc1F)C2=NNC3=NCCN3C2"  
L2K  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1C2=NNC3=NCCN3C2)F)F"  
L2K  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1C2=NNC3=NCCN3C2)F)F"  
#
_pdbx_chem_comp_identifier.comp_id          L2K
_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       "3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
L2K  "Create component"  2019-07-16  PDBE  
L2K  "Initial release"   2020-04-15  RCSB  
##
