data_GIQ
#

_chem_comp.id                                   GIQ
_chem_comp.name                                 "3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H10 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-07-13
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       198.224
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GIQ
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2HKC
_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
GIQ  N3A   N3A   N  0  1  Y  N  N  -1.717  -1.834  20.432   2.355  -0.454   0.003  N3A   GIQ   1  
GIQ  C3A   C3A   C  0  1  Y  N  N  -0.754  -2.826  20.475   1.007  -0.774  -0.004  C3A   GIQ   2  
GIQ  C1A   C1A   C  0  1  Y  N  N  -1.253  -3.848  21.266   0.320   0.444  -0.003  C1A   GIQ   3  
GIQ  N1A   N1A   N  0  1  Y  N  N  -2.535  -3.507  21.723   1.240   1.427  -0.004  N1A   GIQ   4  
GIQ  C     C     C  0  1  N  N  N  -1.610  -0.587  19.680   3.474  -1.399   0.007  C     GIQ   5  
GIQ  C4A   C4A   C  0  1  Y  N  N   0.504  -2.901  19.885   0.304  -1.980  -0.004  C4A   GIQ   6  
GIQ  C5A   C5A   C  0  1  Y  N  N   1.243  -4.040  20.113  -1.053  -2.014  -0.002  C5A   GIQ   7  
GIQ  C6A   C6A   C  0  1  Y  N  N   0.813  -5.068  20.888  -1.808  -0.825   0.000  C6A   GIQ   8  
GIQ  C10   C10   C  0  1  Y  N  N  -0.443  -5.027  21.501  -1.139   0.423  -0.005  C10   GIQ   9  
GIQ  N6A   N6A   N  0  1  Y  N  N   1.684  -6.089  21.015  -3.144  -0.859   0.002  N6A   GIQ  10  
GIQ  C7A   C7A   C  0  1  Y  N  N   1.334  -7.083  21.749  -3.855   0.244   0.003  C7A   GIQ  11  
GIQ  C8A   C8A   C  0  1  Y  N  N   0.111  -7.168  22.399  -3.257   1.500   0.003  C8A   GIQ  12  
GIQ  C9A   C9A   C  0  1  Y  N  N  -0.774  -6.135  22.266  -1.892   1.604   0.001  C9A   GIQ  13  
GIQ  N10   N10   N  0  1  N  N  N  -3.920  -1.454  21.361   3.621   1.626   0.000  N10   GIQ  14  
GIQ  C2A   C2A   C  0  1  Y  N  N  -2.781  -2.305  21.198   2.444   0.907   0.000  C2A   GIQ  15  
GIQ  H1    H1    H  0  1  N  N  N  -2.479  -0.485  19.013   3.749  -1.632   1.036  H1    GIQ  16  
GIQ  H2    H2    H  0  1  N  N  N  -0.687  -0.598  19.081   3.178  -2.315  -0.505  H2    GIQ  17  
GIQ  H3    H3    H  0  1  N  N  N  -1.583   0.262  20.379   4.327  -0.955  -0.506  H3    GIQ  18  
GIQ  H4A   H4A   H  0  1  N  N  N   0.886  -2.098  19.272   0.853  -2.910  -0.006  H4A   GIQ  19  
GIQ  H5A   H5A   H  0  1  N  N  N   2.216  -4.120  19.651  -1.561  -2.967  -0.002  H5A   GIQ  20  
GIQ  H7A   H7A   H  0  1  N  N  N   2.031  -7.899  21.867  -4.933   0.175   0.005  H7A   GIQ  21  
GIQ  H8A   H8A   H  0  1  N  N  N  -0.136  -8.032  22.997  -3.868   2.390   0.004  H8A   GIQ  22  
GIQ  H9A   H9A   H  0  1  N  N  N  -1.734  -6.182  22.758  -1.409   2.570   0.001  H9A   GIQ  23  
GIQ  H101  1H10  H  0  0  N  N  N  -4.736  -1.668  21.898   4.473   1.162   0.002  H101  GIQ  24  
GIQ  H102  2H10  H  0  0  N  N  N  -3.763  -0.610  20.848   3.597   2.596  -0.003  H102  GIQ  25  
#   #
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
GIQ  N3A  C3A   SING  Y  N   1  
GIQ  N3A  C     SING  N  N   2  
GIQ  N3A  C2A   SING  Y  N   3  
GIQ  C3A  C1A   DOUB  Y  N   4  
GIQ  C3A  C4A   SING  Y  N   5  
GIQ  C1A  N1A   SING  Y  N   6  
GIQ  C1A  C10   SING  Y  N   7  
GIQ  N1A  C2A   DOUB  Y  N   8  
GIQ  C    H1    SING  N  N   9  
GIQ  C    H2    SING  N  N  10  
GIQ  C    H3    SING  N  N  11  
GIQ  C4A  C5A   DOUB  Y  N  12  
GIQ  C4A  H4A   SING  N  N  13  
GIQ  C5A  C6A   SING  Y  N  14  
GIQ  C5A  H5A   SING  N  N  15  
GIQ  C6A  C10   SING  Y  N  16  
GIQ  C6A  N6A   DOUB  Y  N  17  
GIQ  C10  C9A   DOUB  Y  N  18  
GIQ  N6A  C7A   SING  Y  N  19  
GIQ  C7A  C8A   DOUB  Y  N  20  
GIQ  C7A  H7A   SING  N  N  21  
GIQ  C8A  C9A   SING  Y  N  22  
GIQ  C8A  H8A   SING  N  N  23  
GIQ  C9A  H9A   SING  N  N  24  
GIQ  N10  C2A   SING  N  N  25  
GIQ  N10  H101  SING  N  N  26  
GIQ  N10  H102  SING  N  N  27  
#   #
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
GIQ  SMILES            ACDLabs               10.04  "n2cccc3c1nc(n(c1ccc23)C)N"  
GIQ  SMILES_CANONICAL  CACTVS                3.341  "Cn1c(N)nc2c1ccc3ncccc23"  
GIQ  SMILES            CACTVS                3.341  "Cn1c(N)nc2c1ccc3ncccc23"  
GIQ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "Cn1c2ccc3c(c2nc1N)cccn3"  
GIQ  SMILES            "OpenEye OEToolkits"  1.5.0  "Cn1c2ccc3c(c2nc1N)cccn3"  
GIQ  InChI             InChI                 1.03   "InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)"  
GIQ  InChIKey          InChI                 1.03   ARZWATDYIYAUTA-UHFFFAOYSA-N  
#   #
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
GIQ  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-methyl-3H-imidazo[4,5-f]quinolin-2-amine"  
GIQ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-methylpyrido[3,2-e]benzimidazol-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
GIQ  "Create component"   2006-07-13  RCSB  
GIQ  "Modify descriptor"  2011-06-04  RCSB  
GIQ  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GIQ
_pdbx_chem_comp_synonyms.name        "2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
