data_GQ7 # _chem_comp.id GQ7 _chem_comp.name "[5-(4-aminophenyl)furan-2-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-31 _chem_comp.pdbx_modified_date 2018-12-14 _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 189.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQ7 _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 5QHL _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 GQ7 C4 C1 C 0 1 Y N N -11.122 -24.364 93.280 -1.362 1.120 0.172 C4 GQ7 1 GQ7 C5 C2 C 0 1 Y N N -10.687 -25.719 93.262 -0.867 -0.179 0.043 C5 GQ7 2 GQ7 C6 C3 C 0 1 Y N N -10.724 -26.538 92.030 0.590 -0.425 0.101 C6 GQ7 3 GQ7 C7 C4 C 0 1 Y N N -10.549 -27.904 91.789 1.199 -1.635 -0.010 C7 GQ7 4 GQ7 C8 C5 C 0 1 Y N N -10.621 -28.112 90.389 2.585 -1.404 0.102 C8 GQ7 5 GQ7 C10 C6 C 0 1 N N N -10.851 -26.404 88.385 4.072 0.628 0.440 C10 GQ7 6 GQ7 N N1 N 0 1 N N N -10.743 -23.432 96.807 -4.973 0.515 -0.119 N GQ7 7 GQ7 C C7 C 0 1 Y N N -10.243 -26.286 94.467 -1.750 -1.245 -0.140 C GQ7 8 GQ7 O O1 O 0 1 Y N N -10.902 -25.902 90.826 1.543 0.511 0.267 O GQ7 9 GQ7 C1 C8 C 0 1 Y N N -10.248 -25.539 95.660 -3.107 -1.012 -0.193 C1 GQ7 10 GQ7 C2 C9 C 0 1 Y N N -10.700 -24.192 95.650 -3.597 0.283 -0.065 C2 GQ7 11 GQ7 C3 C10 C 0 1 Y N N -11.125 -23.618 94.442 -2.720 1.346 0.118 C3 GQ7 12 GQ7 C9 C11 C 0 1 Y N N -10.819 -26.862 89.823 2.751 -0.078 0.274 C9 GQ7 13 GQ7 O1 O2 O 0 1 N N N -12.047 -25.656 88.101 4.570 1.015 -0.843 O1 GQ7 14 GQ7 H1 H1 H 0 1 N N N -11.458 -23.907 92.361 -0.682 1.946 0.318 H1 GQ7 15 GQ7 H2 H2 H 0 1 N N N -10.388 -28.666 92.537 0.715 -2.590 -0.156 H2 GQ7 16 GQ7 H3 H3 H 0 1 N N N -10.538 -29.054 89.868 3.366 -2.148 0.058 H3 GQ7 17 GQ7 H4 H4 H 0 1 N N N -10.815 -27.285 87.727 3.935 1.515 1.059 H4 GQ7 18 GQ7 H5 H5 H 0 1 N N N -9.975 -25.767 88.192 4.785 -0.043 0.919 H5 GQ7 19 GQ7 H6 H6 H 0 1 N N N -10.411 -23.977 97.577 -5.585 -0.226 -0.247 H6 GQ7 20 GQ7 H7 H7 H 0 1 N N N -10.165 -22.624 96.696 -5.316 1.418 -0.030 H7 GQ7 21 GQ7 H8 H8 H 0 1 N N N -9.893 -27.308 94.479 -1.369 -2.251 -0.241 H8 GQ7 22 GQ7 H9 H9 H 0 1 N N N -9.909 -25.989 96.581 -3.790 -1.836 -0.335 H9 GQ7 23 GQ7 H10 H10 H 0 1 N N N -11.455 -22.590 94.421 -3.105 2.350 0.222 H10 GQ7 24 GQ7 H11 H11 H 0 1 N N N -12.041 -25.381 87.192 5.419 1.475 -0.812 H11 GQ7 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 GQ7 O1 C10 SING N N 1 GQ7 C10 C9 SING N N 2 GQ7 C9 C8 DOUB Y N 3 GQ7 C9 O SING Y N 4 GQ7 C8 C7 SING Y N 5 GQ7 O C6 SING Y N 6 GQ7 C7 C6 DOUB Y N 7 GQ7 C6 C5 SING N N 8 GQ7 C5 C4 DOUB Y N 9 GQ7 C5 C SING Y N 10 GQ7 C4 C3 SING Y N 11 GQ7 C3 C2 DOUB Y N 12 GQ7 C C1 DOUB Y N 13 GQ7 C2 C1 SING Y N 14 GQ7 C2 N SING N N 15 GQ7 C4 H1 SING N N 16 GQ7 C7 H2 SING N N 17 GQ7 C8 H3 SING N N 18 GQ7 C10 H4 SING N N 19 GQ7 C10 H5 SING N N 20 GQ7 N H6 SING N N 21 GQ7 N H7 SING N N 22 GQ7 C H8 SING N N 23 GQ7 C1 H9 SING N N 24 GQ7 C3 H10 SING N N 25 GQ7 O1 H11 SING N N 26 # 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 GQ7 InChI InChI 1.03 "InChI=1S/C11H11NO2/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6,13H,7,12H2" GQ7 InChIKey InChI 1.03 PGRYIWSQXZECGD-UHFFFAOYSA-N GQ7 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)c2oc(CO)cc2" GQ7 SMILES CACTVS 3.385 "Nc1ccc(cc1)c2oc(CO)cc2" GQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(o2)CO)N" GQ7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(o2)CO)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 GQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[5-(4-aminophenyl)furan-2-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GQ7 "Create component" 2018-05-31 RCSB GQ7 "Initial release" 2018-12-19 RCSB #