data_ES5 # _chem_comp.id ES5 _chem_comp.name quinolin-6-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 144.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ES5 _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 3KQP _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 ES5 C10 C10 C 0 1 Y N N 25.240 60.564 -26.541 0.286 0.628 0.004 C10 ES5 1 ES5 N01 N01 N 0 1 N N N 27.699 60.230 -29.400 -3.395 0.660 -0.003 N01 ES5 2 ES5 C02 C02 C 0 1 Y N N 26.931 59.930 -28.199 -2.077 0.197 -0.001 C02 ES5 3 ES5 C03 C03 C 0 1 Y N N 27.124 58.693 -27.532 -1.825 -1.180 -0.002 C03 ES5 4 ES5 C04 C04 C 0 1 Y N N 26.375 58.391 -26.373 -0.553 -1.659 0.005 C04 ES5 5 ES5 C05 C05 C 0 1 Y N N 25.433 59.330 -25.874 0.534 -0.767 0.003 C05 ES5 6 ES5 N06 N06 N 0 1 Y N N 24.707 59.034 -24.739 1.793 -1.218 -0.001 N06 ES5 7 ES5 C07 C07 C 0 1 Y N N 23.786 59.946 -24.254 2.812 -0.394 -0.004 C07 ES5 8 ES5 C08 C08 C 0 1 Y N N 23.596 61.180 -24.914 2.638 0.988 -0.002 C08 ES5 9 ES5 C09 C09 C 0 1 Y N N 24.319 61.480 -26.053 1.379 1.516 0.002 C09 ES5 10 ES5 C11 C11 C 0 1 Y N N 25.993 60.869 -27.706 -1.036 1.100 0.002 C11 ES5 11 ES5 HN01 HN01 H 0 0 N N N 27.444 61.134 -29.742 -4.131 0.029 -0.006 HN01 ES5 12 ES5 HN0A HN0A H 0 0 N N N 28.675 60.219 -29.183 -3.573 1.614 -0.002 HN0A ES5 13 ES5 H03 H03 H 0 1 N N N 27.844 57.982 -27.910 -2.654 -1.872 -0.005 H03 ES5 14 ES5 H04 H04 H 0 1 N N N 26.518 57.448 -25.867 -0.378 -2.725 0.004 H04 ES5 15 ES5 H07 H07 H 0 1 N N N 23.212 59.714 -23.369 3.814 -0.798 -0.007 H07 ES5 16 ES5 H08 H08 H 0 1 N N N 22.883 61.892 -24.527 3.498 1.641 -0.004 H08 ES5 17 ES5 H09 H09 H 0 1 N N N 24.168 62.422 -26.560 1.225 2.585 0.003 H09 ES5 18 ES5 H11 H11 H 0 1 N N N 25.851 61.812 -28.213 -1.235 2.161 0.004 H11 ES5 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 ES5 C10 C05 DOUB Y N 1 ES5 C10 C09 SING Y N 2 ES5 C10 C11 SING Y N 3 ES5 N01 C02 SING N N 4 ES5 C02 C03 SING Y N 5 ES5 C02 C11 DOUB Y N 6 ES5 C03 C04 DOUB Y N 7 ES5 C04 C05 SING Y N 8 ES5 C05 N06 SING Y N 9 ES5 N06 C07 DOUB Y N 10 ES5 C07 C08 SING Y N 11 ES5 C08 C09 DOUB Y N 12 ES5 N01 HN01 SING N N 13 ES5 N01 HN0A SING N N 14 ES5 C03 H03 SING N N 15 ES5 C04 H04 SING N N 16 ES5 C07 H07 SING N N 17 ES5 C08 H08 SING N N 18 ES5 C09 H09 SING N N 19 ES5 C11 H11 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 ES5 SMILES_CANONICAL CACTVS 3.352 Nc1ccc2ncccc2c1 ES5 SMILES CACTVS 3.352 Nc1ccc2ncccc2c1 ES5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2cc(ccc2nc1)N" ES5 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2cc(ccc2nc1)N" ES5 InChI InChI 1.03 "InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2" ES5 InChIKey InChI 1.03 RJSRSRITMWVIQT-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 ES5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 quinolin-6-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 ES5 "Create component" 2009-12-04 RCSB ES5 "Modify aromatic_flag" 2011-06-04 RCSB ES5 "Modify descriptor" 2011-06-04 RCSB #