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 ? ##