data_GUG # _chem_comp.id GUG _chem_comp.name "~{N}-propan-2-ylquinoline-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2019-04-05 _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 214.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GUG _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 5QI1 _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 GUG N1 N1 N 0 1 N N N 17.210 20.528 25.514 -2.393 0.444 0.113 N1 GUG 1 GUG C4 C1 C 0 1 N N N 18.146 21.057 24.730 -1.702 -0.712 0.131 C4 GUG 2 GUG C5 C2 C 0 1 Y N N 17.666 21.578 23.397 -0.220 -0.692 0.087 C5 GUG 3 GUG C6 C3 C 0 1 Y N N 18.520 22.413 22.653 0.483 -1.905 0.107 C6 GUG 4 GUG C7 C4 C 0 1 Y N N 18.077 22.892 21.458 1.848 -1.900 0.067 C7 GUG 5 GUG C8 C5 C 0 1 Y N N 16.779 22.568 21.010 2.508 -0.658 0.007 C8 GUG 6 GUG C10 C6 C 0 1 Y N N 14.974 22.729 19.421 4.512 0.641 -0.095 C10 GUG 7 GUG C13 C7 C 0 1 Y N N 15.979 21.735 21.827 1.737 0.534 -0.010 C13 GUG 8 GUG C1 C8 C 0 1 N N N 17.973 18.849 27.113 -4.368 1.741 0.744 C1 GUG 9 GUG C2 C9 C 0 1 N N N 17.420 20.245 26.936 -3.857 0.424 0.156 C2 GUG 10 GUG C3 C10 C 0 1 N N N 16.118 20.426 27.683 -4.407 0.250 -1.261 C3 GUG 11 GUG O1 O1 O 0 1 N N N 19.308 21.228 25.095 -2.293 -1.773 0.184 O1 GUG 12 GUG C9 C11 C 0 1 Y N N 16.245 23.052 19.791 3.909 -0.578 -0.037 C9 GUG 13 GUG C11 C12 C 0 1 Y N N 14.189 21.886 20.224 3.758 1.814 -0.112 C11 GUG 14 GUG C12 C13 C 0 1 Y N N 14.675 21.398 21.401 2.399 1.776 -0.071 C12 GUG 15 GUG N2 N2 N 0 1 Y N N 16.448 21.238 23.014 0.407 0.468 0.025 N2 GUG 16 GUG H1 H1 H 0 1 N N N 16.320 20.313 25.113 -1.921 1.291 0.075 H1 GUG 17 GUG H2 H2 H 0 1 N N N 19.503 22.668 23.021 -0.053 -2.841 0.154 H2 GUG 18 GUG H3 H3 H 0 1 N N N 18.717 23.518 20.855 2.407 -2.824 0.082 H3 GUG 19 GUG H4 H4 H 0 1 N N N 14.567 23.125 18.502 5.590 0.701 -0.129 H4 GUG 20 GUG H5 H5 H 0 1 N N N 18.126 18.648 28.184 -4.035 2.570 0.121 H5 GUG 21 GUG H6 H6 H 0 1 N N N 17.262 18.118 26.701 -5.458 1.725 0.776 H6 GUG 22 GUG H7 H7 H 0 1 N N N 18.933 18.765 26.583 -3.977 1.864 1.754 H7 GUG 23 GUG H8 H8 H 0 1 N N N 18.152 20.961 27.338 -4.190 -0.406 0.780 H8 GUG 24 GUG H9 H9 H 0 1 N N N 16.275 20.214 28.751 -4.042 -0.688 -1.680 H9 GUG 25 GUG H10 H10 H 0 1 N N N 15.767 21.462 27.563 -5.496 0.235 -1.229 H10 GUG 26 GUG H11 H11 H 0 1 N N N 15.364 19.734 27.279 -4.073 1.080 -1.884 H11 GUG 27 GUG H12 H12 H 0 1 N N N 16.848 23.680 19.152 4.505 -1.478 -0.024 H12 GUG 28 GUG H13 H13 H 0 1 N N N 13.191 21.622 19.907 4.261 2.768 -0.158 H13 GUG 29 GUG H14 H14 H 0 1 N N N 14.061 20.751 22.010 1.831 2.694 -0.084 H14 GUG 30 # # 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 GUG C10 C9 DOUB Y N 1 GUG C10 C11 SING Y N 2 GUG C9 C8 SING Y N 3 GUG C11 C12 DOUB Y N 4 GUG C8 C7 DOUB Y N 5 GUG C8 C13 SING Y N 6 GUG C12 C13 SING Y N 7 GUG C7 C6 SING Y N 8 GUG C13 N2 DOUB Y N 9 GUG C6 C5 DOUB Y N 10 GUG N2 C5 SING Y N 11 GUG C5 C4 SING N N 12 GUG C4 O1 DOUB N N 13 GUG C4 N1 SING N N 14 GUG N1 C2 SING N N 15 GUG C2 C1 SING N N 16 GUG C2 C3 SING N N 17 GUG N1 H1 SING N N 18 GUG C6 H2 SING N N 19 GUG C7 H3 SING N N 20 GUG C10 H4 SING N N 21 GUG C1 H5 SING N N 22 GUG C1 H6 SING N N 23 GUG C1 H7 SING N N 24 GUG C2 H8 SING N N 25 GUG C3 H9 SING N N 26 GUG C3 H10 SING N N 27 GUG C3 H11 SING N N 28 GUG C9 H12 SING N N 29 GUG C11 H13 SING N N 30 GUG C12 H14 SING N N 31 # # 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 GUG InChI InChI 1.03 "InChI=1S/C13H14N2O/c1-9(2)14-13(16)12-8-7-10-5-3-4-6-11(10)15-12/h3-9H,1-2H3,(H,14,16)" GUG InChIKey InChI 1.03 MWZFFJAEAZQGLX-UHFFFAOYSA-N GUG SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)c1ccc2ccccc2n1" GUG SMILES CACTVS 3.385 "CC(C)NC(=O)c1ccc2ccccc2n1" GUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)NC(=O)c1ccc2ccccc2n1" GUG SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)NC(=O)c1ccc2ccccc2n1" # _pdbx_chem_comp_identifier.comp_id GUG _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}-propan-2-ylquinoline-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GUG "Create component" 2018-06-01 RCSB GUG "Initial release" 2019-04-10 RCSB ##