data_HLQ
#

_chem_comp.id                                   HLQ
_chem_comp.name                                 "~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H15 F4 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-13
_chem_comp.pdbx_modified_date                   2019-11-15
_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                       313.293
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HLQ
_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       6Q7W
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HLQ  C10   C1   C  0  1  N  N  N   95.546  45.679  10.973   0.686   0.885   0.003  C10   HLQ   1  
HLQ  C13   C2   C  0  1  Y  N  N   93.056  43.894   9.313  -2.738  -0.677   0.003  C13   HLQ   2  
HLQ  C17   C3   C  0  1  Y  N  N   92.868  46.278   9.209  -2.056   1.618   0.005  C17   HLQ   3  
HLQ  C01   C4   C  0  1  Y  N  N   98.388  49.581   8.244   6.347  -0.382  -1.200  C01   HLQ   4  
HLQ  C02   C5   C  0  1  Y  N  N   97.467  49.144   9.181   5.116   0.246  -1.197  C02   HLQ   5  
HLQ  C03   C6   C  0  1  Y  N  N   97.873  48.326  10.224   4.501   0.559   0.001  C03   HLQ   6  
HLQ  C04   C7   C  0  1  Y  N  N   99.203  47.956  10.332   5.117   0.245   1.198  C04   HLQ   7  
HLQ  C05   C8   C  0  1  Y  N  N  100.123  48.393   9.396   6.348  -0.383   1.198  C05   HLQ   8  
HLQ  C06   C9   C  0  1  Y  N  N   99.716  49.206   8.352   6.965  -0.697  -0.002  C06   HLQ   9  
HLQ  C08   C10  C  0  1  N  N  N   96.874  47.836  11.269   3.158   1.243   0.002  C08   HLQ  10  
HLQ  C09   C11  C  0  1  N  N  N   95.630  47.179  10.679   2.049   0.190   0.002  C09   HLQ  11  
HLQ  C12   C12  C  0  1  Y  N  N   93.353  45.142   9.840  -1.711   0.271   0.003  C12   HLQ  12  
HLQ  C14   C13  C  0  1  Y  N  N   92.281  43.832   8.164  -4.047  -0.250  -0.001  C14   HLQ  13  
HLQ  C16   C14  C  0  1  Y  N  N   92.103  46.121   8.064  -3.399   1.970  -0.004  C16   HLQ  14  
HLQ  C19   C15  C  0  1  N  N  N   91.940  42.474   7.555  -5.160  -1.266  -0.001  C19   HLQ  15  
HLQ  F07   F1   F  0  1  N  N  N  100.626  49.636   7.432   8.168  -1.311  -0.003  F07   HLQ  16  
HLQ  F20   F2   F  0  1  N  N  N   92.409  41.480   8.361  -5.507  -1.577   1.319  F20   HLQ  17  
HLQ  F21   F3   F  0  1  N  N  N   92.521  42.370   6.324  -6.273  -0.738  -0.664  F21   HLQ  18  
HLQ  F22   F4   F  0  1  N  N  N   90.586  42.360   7.426  -4.733  -2.425  -0.656  F22   HLQ  19  
HLQ  N11   N1   N  0  1  N  N  N   94.157  45.267  11.051  -0.377  -0.124   0.002  N11   HLQ  20  
HLQ  N15   N2   N  0  1  Y  N  N   91.831  44.926   7.575  -4.341   1.038  -0.004  N15   HLQ  21  
HLQ  N18   N3   N  0  1  N  N  N   91.590  47.300   7.388  -3.759   3.313  -0.003  N18   HLQ  22  
HLQ  H101  H1   H  0  0  N  N  N   96.047  45.121  10.168   0.596   1.507   0.893  H101  HLQ  23  
HLQ  H102  H2   H  0  0  N  N  N   96.043  45.467  11.931   0.595   1.508  -0.887  H102  HLQ  24  
HLQ  H131  H3   H  0  0  N  N  N   93.419  42.993   9.785  -2.508  -1.732   0.002  H131  HLQ  25  
HLQ  H171  H4   H  0  0  N  N  N   93.081  47.262   9.601  -1.290   2.380   0.005  H171  HLQ  26  
HLQ  H011  H5   H  0  0  N  N  N   98.070  50.214   7.429   6.825  -0.630  -2.136  H011  HLQ  27  
HLQ  H021  H6   H  0  0  N  N  N   96.432  49.441   9.099   4.634   0.492  -2.132  H021  HLQ  28  
HLQ  H041  H7   H  0  0  N  N  N   99.523  47.325  11.148   4.636   0.490   2.133  H041  HLQ  29  
HLQ  H051  H8   H  0  0  N  N  N  101.159  48.100   9.480   6.830  -0.628   2.133  H051  HLQ  30  
HLQ  H081  H9   H  0  0  N  N  N   97.380  47.102  11.914   3.069   1.865   0.892  H081  HLQ  31  
HLQ  H082  H10  H  0  0  N  N  N   96.556  48.698  11.874   3.068   1.867  -0.888  H082  HLQ  32  
HLQ  H091  H11  H  0  0  N  N  N   95.643  47.322   9.588   2.140  -0.434   0.891  H091  HLQ  33  
HLQ  H092  H12  H  0  0  N  N  N   94.741  47.669  11.103   2.139  -0.432  -0.889  H092  HLQ  34  
HLQ  H111  H13  H  0  0  N  N  N   93.693  45.933  11.636  -0.150  -1.067   0.002  H111  HLQ  35  
HLQ  H181  H14  H  0  0  N  N  N   91.062  47.022   6.586  -3.073   3.999   0.005  H181  HLQ  36  
HLQ  H182  H15  H  0  0  N  N  N   91.001  47.812   8.013  -4.696   3.564  -0.009  H182  HLQ  37  
#   #
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
HLQ  F21  C19   SING  N  N   1  
HLQ  N18  C16   SING  N  N   2  
HLQ  F22  C19   SING  N  N   3  
HLQ  F07  C06   SING  N  N   4  
HLQ  C19  C14   SING  N  N   5  
HLQ  C19  F20   SING  N  N   6  
HLQ  N15  C16   DOUB  Y  N   7  
HLQ  N15  C14   SING  Y  N   8  
HLQ  C16  C17   SING  Y  N   9  
HLQ  C14  C13   DOUB  Y  N  10  
HLQ  C01  C06   DOUB  Y  N  11  
HLQ  C01  C02   SING  Y  N  12  
HLQ  C06  C05   SING  Y  N  13  
HLQ  C02  C03   DOUB  Y  N  14  
HLQ  C17  C12   DOUB  Y  N  15  
HLQ  C13  C12   SING  Y  N  16  
HLQ  C05  C04   DOUB  Y  N  17  
HLQ  C12  N11   SING  N  N  18  
HLQ  C03  C04   SING  Y  N  19  
HLQ  C03  C08   SING  N  N  20  
HLQ  C09  C10   SING  N  N  21  
HLQ  C09  C08   SING  N  N  22  
HLQ  C10  N11   SING  N  N  23  
HLQ  C10  H101  SING  N  N  24  
HLQ  C10  H102  SING  N  N  25  
HLQ  C13  H131  SING  N  N  26  
HLQ  C17  H171  SING  N  N  27  
HLQ  C01  H011  SING  N  N  28  
HLQ  C02  H021  SING  N  N  29  
HLQ  C04  H041  SING  N  N  30  
HLQ  C05  H051  SING  N  N  31  
HLQ  C08  H081  SING  N  N  32  
HLQ  C08  H082  SING  N  N  33  
HLQ  C09  H091  SING  N  N  34  
HLQ  C09  H092  SING  N  N  35  
HLQ  N11  H111  SING  N  N  36  
HLQ  N18  H181  SING  N  N  37  
HLQ  N18  H182  SING  N  N  38  
#   #
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
HLQ  InChI             InChI                 1.03   "InChI=1S/C15H15F4N3/c16-11-5-3-10(4-6-11)2-1-7-21-12-8-13(15(17,18)19)22-14(20)9-12/h3-6,8-9H,1-2,7H2,(H3,20,21,22)"  
HLQ  InChIKey          InChI                 1.03   AUZFKJZRALGBMB-UHFFFAOYSA-N  
HLQ  SMILES_CANONICAL  CACTVS                3.385  "Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F"  
HLQ  SMILES            CACTVS                3.385  "Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F"  
HLQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F"  
HLQ  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F"  
#
_pdbx_chem_comp_identifier.comp_id          HLQ
_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}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HLQ  "Create component"  2018-12-13  EBI   
HLQ  "Initial release"   2019-11-20  RCSB  
##
