data_93Q # _chem_comp.id 93Q _chem_comp.name 3-methylpyridin-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-13 _chem_comp.pdbx_modified_date 2017-07-07 _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 108.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93Q _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 5NOR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 93Q C1 C1 C 0 1 Y N N -17.116 21.603 -5.462 0.533 0.691 0.002 C1 93Q 1 93Q C3 C2 C 0 1 Y N N -19.095 21.930 -6.782 -1.849 0.735 -0.005 C3 93Q 2 93Q C4 C3 C 0 1 Y N N -18.897 23.300 -6.710 -1.842 -0.645 0.004 C4 93Q 3 93Q C5 C4 C 0 1 Y N N -16.992 22.985 -5.439 0.466 -0.698 0.000 C5 93Q 4 93Q N1 N1 N 0 1 N N N -15.943 23.522 -4.770 1.638 -1.445 -0.003 N1 93Q 5 93Q C C5 C 0 1 N N N -16.121 20.710 -4.768 1.868 1.391 0.002 C 93Q 6 93Q N N2 N 0 1 Y N N -17.861 23.829 -6.048 -0.706 -1.316 0.001 N 93Q 7 93Q C2 C6 C 0 1 Y N N -18.200 21.081 -6.156 -0.641 1.422 -0.000 C2 93Q 8 93Q H1 H1 H 0 1 N N N -19.940 21.529 -7.322 -2.783 1.276 -0.002 H1 93Q 9 93Q H2 H2 H 0 1 N N N -19.598 23.959 -7.201 -2.778 -1.182 0.001 H2 93Q 10 93Q H3 H3 H 0 1 N N N -15.980 24.519 -4.837 2.498 -0.997 -0.003 H3 93Q 11 93Q H4 H4 H 0 1 N N N -15.987 23.250 -3.809 1.596 -2.414 -0.004 H4 93Q 12 93Q H5 H5 H 0 1 N N N -15.308 20.456 -5.464 2.188 1.561 -1.026 H5 93Q 13 93Q H6 H6 H 0 1 N N N -15.706 21.234 -3.894 1.777 2.347 0.517 H6 93Q 14 93Q H7 H7 H 0 1 N N N -16.623 19.788 -4.439 2.604 0.771 0.513 H7 93Q 15 93Q H8 H8 H 0 1 N N N -18.344 20.012 -6.207 -0.620 2.501 -0.007 H8 93Q 16 # 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 93Q C3 C4 DOUB Y N 1 93Q C3 C2 SING Y N 2 93Q C4 N SING Y N 3 93Q C2 C1 DOUB Y N 4 93Q N C5 DOUB Y N 5 93Q C1 C5 SING Y N 6 93Q C1 C SING N N 7 93Q C5 N1 SING N N 8 93Q C3 H1 SING N N 9 93Q C4 H2 SING N N 10 93Q N1 H3 SING N N 11 93Q N1 H4 SING N N 12 93Q C H5 SING N N 13 93Q C H6 SING N N 14 93Q C H7 SING N N 15 93Q C2 H8 SING N N 16 # 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 93Q InChI InChI 1.03 "InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)" 93Q InChIKey InChI 1.03 RGDQRXPEZUNWHX-UHFFFAOYSA-N 93Q SMILES_CANONICAL CACTVS 3.385 Cc1cccnc1N 93Q SMILES CACTVS 3.385 Cc1cccnc1N 93Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cccnc1N 93Q SMILES "OpenEye OEToolkits" 2.0.6 Cc1cccnc1N # 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 93Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-methylpyridin-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 93Q "Create component" 2017-04-13 EBI 93Q "Initial release" 2017-07-12 RCSB #