data_JBQ
#

_chem_comp.id                                   JBQ
_chem_comp.name                                 "5-fluoranyl-3,4-dihydroquinazolin-4-ol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H7 F N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-13
_chem_comp.pdbx_modified_date                   2020-02-21
_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                       166.152
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JBQ
_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       6QOP
_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
JBQ  C10  C1  C  0  1  N  N  S  -18.929  -19.024  12.172   1.151  -1.053   0.185  C10  JBQ   1  
JBQ  F01  F1  F  0  1  N  N  N  -21.361  -20.556  11.917  -1.462  -2.130   0.306  F01  JBQ   2  
JBQ  C02  C2  C  0  1  Y  N  N  -21.422  -19.238  12.079  -1.347  -0.794   0.141  C02  JBQ   3  
JBQ  C03  C3  C  0  1  Y  N  N  -22.673  -18.642  12.113  -2.483  -0.007   0.033  C03  JBQ   4  
JBQ  C04  C4  C  0  1  Y  N  N  -22.751  -17.264  12.279  -2.368   1.361  -0.138  C04  JBQ   5  
JBQ  C05  C5  C  0  1  Y  N  N  -21.609  -16.480  12.398  -1.123   1.953  -0.195  C05  JBQ   6  
JBQ  C06  C6  C  0  1  Y  N  N  -20.325  -17.096  12.365   0.025   1.170  -0.077  C06  JBQ   7  
JBQ  N07  N1  N  0  1  N  N  N  -19.166  -16.337  12.492   1.267   1.746  -0.125  N07  JBQ   8  
JBQ  C08  C7  C  0  1  N  N  N  -17.946  -16.913  12.454   2.331   1.088   0.225  C08  JBQ   9  
JBQ  N09  N2  N  0  1  N  N  N  -17.829  -18.250  12.295   2.232  -0.196   0.696  N09  JBQ  10  
JBQ  O11  O1  O  0  1  N  N  N  -18.798  -20.401  11.999   1.502  -1.558  -1.105  O11  JBQ  11  
JBQ  C12  C8  C  0  1  Y  N  N  -20.234  -18.445  12.205  -0.098  -0.211   0.082  C12  JBQ  12  
JBQ  H1   H1  H  0  1  N  N  N  -23.569  -19.236  12.013  -3.461  -0.463   0.081  H1   JBQ  13  
JBQ  H2   H2  H  0  1  N  N  N  -23.721  -16.791  12.316  -3.257   1.968  -0.227  H2   JBQ  14  
JBQ  H3   H3  H  0  1  N  N  N  -21.695  -15.410  12.515  -1.038   3.021  -0.332  H3   JBQ  15  
JBQ  H4   H4  H  0  1  N  N  N  -17.060  -16.303  12.551   3.301   1.556   0.144  H4   JBQ  16  
JBQ  H5   H5  H  0  1  N  N  N  -16.922  -18.669  12.268   2.862  -0.532   1.353  H5   JBQ  17  
JBQ  H7   H7  H  0  1  N  N  N  -17.877  -20.634  11.998   2.297  -2.108  -1.109  H7   JBQ  18  
JBQ  H6   H6  H  0  1  N  N  N  -18.959  -19.161  13.263   0.981  -1.882   0.873  H6   JBQ  19  
#   #
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
JBQ  F01  C02  SING  N  N   1  
JBQ  O11  C10  SING  N  N   2  
JBQ  C02  C03  DOUB  Y  N   3  
JBQ  C02  C12  SING  Y  N   4  
JBQ  C03  C04  SING  Y  N   5  
JBQ  C10  C12  SING  N  N   6  
JBQ  C10  N09  SING  N  N   7  
JBQ  C12  C06  DOUB  Y  N   8  
JBQ  C04  C05  DOUB  Y  N   9  
JBQ  N09  C08  SING  N  N  10  
JBQ  C06  C05  SING  Y  N  11  
JBQ  C06  N07  SING  N  N  12  
JBQ  C08  N07  DOUB  N  N  13  
JBQ  C03  H1   SING  N  N  14  
JBQ  C04  H2   SING  N  N  15  
JBQ  C05  H3   SING  N  N  16  
JBQ  C08  H4   SING  N  N  17  
JBQ  N09  H5   SING  N  N  18  
JBQ  O11  H7   SING  N  N  19  
JBQ  C10  H6   SING  N  N  20  
#   #
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
JBQ  InChI             InChI                 1.03   "InChI=1S/C8H7FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)/t8-/m0/s1"  
JBQ  InChIKey          InChI                 1.03   VBPXEKJPOHSJCA-QMMMGPOBSA-N  
JBQ  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1NC=Nc2cccc(F)c12"  
JBQ  SMILES            CACTVS                3.385  "O[CH]1NC=Nc2cccc(F)c12"  
JBQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(c(c1)F)C(NC=N2)O"  
JBQ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(c(c1)F)C(NC=N2)O"  
#
_pdbx_chem_comp_identifier.comp_id          JBQ
_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       "5-fluoranyl-3,4-dihydroquinazolin-4-ol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JBQ  "Create component"  2019-02-13  RCSB  
JBQ  "Initial release"   2020-02-26  RCSB  
##
