data_JB5 # _chem_comp.id JB5 _chem_comp.name quinoxalin-6-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-13 _chem_comp.pdbx_modified_date 2020-02-21 _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 145.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JB5 _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 6QOL _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 JB5 C10 C1 C 0 1 Y N N -20.998 18.021 -12.323 0.294 -0.624 0.001 C10 JB5 1 JB5 N01 N1 N 0 1 N N N -24.649 18.584 -11.635 -3.385 -0.660 0.000 N01 JB5 2 JB5 C02 C2 C 0 1 Y N N -23.281 18.824 -11.924 -2.071 -0.195 0.000 C02 JB5 3 JB5 C03 C3 C 0 1 Y N N -22.840 20.138 -12.066 -1.823 1.184 -0.000 C03 JB5 4 JB5 C04 C4 C 0 1 Y N N -21.500 20.391 -12.333 -0.552 1.665 -0.001 C04 JB5 5 JB5 C05 C5 C 0 1 Y N N -20.572 19.310 -12.460 0.536 0.773 -0.000 C05 JB5 6 JB5 N06 N2 N 0 1 Y N N -19.243 19.586 -12.720 1.794 1.224 -0.000 N06 JB5 7 JB5 C07 C6 C 0 1 Y N N -18.357 18.567 -12.843 2.793 0.371 0.001 C07 JB5 8 JB5 C08 C7 C 0 1 Y N N -18.792 17.238 -12.708 2.556 -1.005 0.002 C08 JB5 9 JB5 N09 N3 N 0 1 Y N N -20.095 16.976 -12.452 1.328 -1.474 -0.004 N09 JB5 10 JB5 C11 C8 C 0 1 Y N N -22.379 17.761 -12.053 -1.028 -1.095 0.001 C11 JB5 11 JB5 H1 H1 H 0 1 N N N -24.807 17.599 -11.564 -4.123 -0.030 0.000 H1 JB5 12 JB5 H2 H2 H 0 1 N N N -24.889 19.024 -10.769 -3.562 -1.614 0.001 H2 JB5 13 JB5 H3 H3 H 0 1 N N N -23.537 20.957 -11.969 -2.654 1.875 -0.001 H3 JB5 14 JB5 H4 H4 H 0 1 N N N -21.157 21.409 -12.445 -0.378 2.731 -0.001 H4 JB5 15 JB5 H5 H5 H 0 1 N N N -17.317 18.777 -13.045 3.809 0.737 0.000 H5 JB5 16 JB5 H6 H6 H 0 1 N N N -18.087 16.426 -12.808 3.390 -1.691 0.002 H6 JB5 17 JB5 H7 H7 H 0 1 N N N -22.726 16.744 -11.949 -1.227 -2.157 0.002 H7 JB5 18 # # 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 JB5 C07 N06 DOUB Y N 1 JB5 C07 C08 SING Y N 2 JB5 N06 C05 SING Y N 3 JB5 C08 N09 DOUB Y N 4 JB5 C05 C04 SING Y N 5 JB5 C05 C10 DOUB Y N 6 JB5 N09 C10 SING Y N 7 JB5 C04 C03 DOUB Y N 8 JB5 C10 C11 SING Y N 9 JB5 C03 C02 SING Y N 10 JB5 C11 C02 DOUB Y N 11 JB5 C02 N01 SING N N 12 JB5 N01 H1 SING N N 13 JB5 N01 H2 SING N N 14 JB5 C03 H3 SING N N 15 JB5 C04 H4 SING N N 16 JB5 C07 H5 SING N N 17 JB5 C08 H6 SING N N 18 JB5 C11 H7 SING N N 19 # # 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 JB5 InChI InChI 1.03 "InChI=1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2" JB5 InChIKey InChI 1.03 MSGRFBKVMUKEGZ-UHFFFAOYSA-N JB5 SMILES_CANONICAL CACTVS 3.385 Nc1ccc2nccnc2c1 JB5 SMILES CACTVS 3.385 Nc1ccc2nccnc2c1 JB5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1N)nccn2" JB5 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1N)nccn2" # _pdbx_chem_comp_identifier.comp_id JB5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier quinoxalin-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 JB5 "Create component" 2019-02-13 RCSB JB5 "Initial release" 2020-02-26 RCSB ##