data_R8A # _chem_comp.id R8A _chem_comp.name "(2-aminopyridin-3-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 124.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R8A _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 5RBO _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 R8A C4 C1 C 0 1 Y N N 27.562 2.270 61.424 -2.168 -0.762 -0.004 C4 R8A 1 R8A C5 C2 C 0 1 N N N 27.347 5.127 58.304 1.883 0.459 -0.001 C5 R8A 2 R8A N1 N1 N 0 1 N N N 29.733 3.635 59.001 -0.301 2.282 0.000 N1 R8A 3 R8A O O1 O 0 1 N N N 26.246 6.017 58.465 2.750 -0.677 -0.002 O R8A 4 R8A C2 C3 C 0 1 Y N N 27.397 4.107 59.412 0.449 -0.003 0.001 C2 R8A 5 R8A C1 C4 C 0 1 Y N N 26.291 3.872 60.223 0.148 -1.353 0.003 C1 R8A 6 R8A C3 C5 C 0 1 Y N N 28.595 3.383 59.675 -0.590 0.922 0.002 C3 R8A 7 R8A N N2 N 0 1 Y N N 28.648 2.461 60.662 -1.851 0.519 -0.000 N R8A 8 R8A C C6 C 0 1 Y N N 26.378 2.948 61.248 -1.187 -1.734 0.001 C R8A 9 R8A H1 H1 H 0 1 N N N 27.620 1.543 62.221 -3.208 -1.054 -0.005 H1 R8A 10 R8A H2 H2 H 0 1 N N N 27.247 4.605 57.341 2.073 1.061 0.888 H2 R8A 11 R8A H3 H3 H 0 1 N N N 28.281 5.708 58.310 2.070 1.059 -0.892 H3 R8A 12 R8A H4 H4 H 0 1 N N N 30.470 3.065 59.365 0.621 2.582 -0.002 H4 R8A 13 R8A H5 H5 H 0 1 N N N 29.599 3.428 58.032 -1.022 2.931 0.001 H5 R8A 14 R8A H6 H6 H 0 1 N N N 26.241 6.647 57.754 3.691 -0.454 -0.003 H6 R8A 15 R8A H7 H7 H 0 1 N N N 25.369 4.409 60.053 0.933 -2.094 0.003 H7 R8A 16 R8A H8 H8 H 0 1 N N N 25.535 2.763 61.897 -1.456 -2.780 0.002 H8 R8A 17 # # 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 R8A C5 O SING N N 1 R8A C5 C2 SING N N 2 R8A N1 C3 SING N N 3 R8A C2 C3 DOUB Y N 4 R8A C2 C1 SING Y N 5 R8A C3 N SING Y N 6 R8A C1 C DOUB Y N 7 R8A N C4 DOUB Y N 8 R8A C C4 SING Y N 9 R8A C4 H1 SING N N 10 R8A C5 H2 SING N N 11 R8A C5 H3 SING N N 12 R8A N1 H4 SING N N 13 R8A N1 H5 SING N N 14 R8A O H6 SING N N 15 R8A C1 H7 SING N N 16 R8A C H8 SING N N 17 # # 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 R8A SMILES ACDLabs 12.01 "c1nc(N)c(CO)cc1" R8A InChI InChI 1.03 "InChI=1S/C6H8N2O/c7-6-5(4-9)2-1-3-8-6/h1-3,9H,4H2,(H2,7,8)" R8A InChIKey InChI 1.03 FEIACFYXEWBKHU-UHFFFAOYSA-N R8A SMILES_CANONICAL CACTVS 3.385 Nc1ncccc1CO R8A SMILES CACTVS 3.385 Nc1ncccc1CO R8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)N)CO" R8A SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)N)CO" # # 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 R8A "SYSTEMATIC NAME" ACDLabs 12.01 "(2-aminopyridin-3-yl)methanol" R8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2-azanylpyridin-3-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 R8A "Create component" 2020-02-10 RCSB R8A "Modify model coordinates code" 2020-03-19 RCSB R8A "Initial release" 2020-06-03 RCSB ##