data_1LN # _chem_comp.id 1LN _chem_comp.name "2-(2-aminopyridin-1-ium-1-yl)ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-03-21 _chem_comp.pdbx_modified_date 2013-07-26 _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 139.175 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1LN _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 Y _chem_comp.pdbx_model_coordinates_db_code 4JQK _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 1LN C01 C01 C 0 1 Y N N -4.687 1.223 17.295 ? ? ? C01 1LN 1 1LN C02 C02 C 0 1 Y N N -5.362 0.813 16.113 ? ? ? C02 1LN 2 1LN C03 C03 C 0 1 Y N N -6.221 1.720 15.476 ? ? ? C03 1LN 3 1LN N04 N04 N 1 1 Y N N -6.404 2.971 15.985 ? ? ? N04 1LN 4 1LN C05 C05 C 0 1 Y N N -5.744 3.374 17.102 ? ? ? C05 1LN 5 1LN C06 C06 C 0 1 Y N N -4.849 2.493 17.809 ? ? ? C06 1LN 6 1LN N07 N07 N 0 1 N N N -5.861 4.691 17.691 ? ? ? N07 1LN 7 1LN C08 C08 C 0 1 N N N -7.302 3.844 15.260 ? ? ? C08 1LN 8 1LN C09 C09 C 0 1 N N N -8.707 4.163 15.841 ? ? ? C09 1LN 9 1LN O10 O10 O 0 1 N N N -9.389 3.080 16.496 ? ? ? O10 1LN 10 1LN H1 H1 H 0 1 N N N -4.035 0.527 17.801 ? ? ? H1 1LN 11 1LN H2 H2 H 0 1 N N N -5.216 -0.179 15.713 ? ? ? H2 1LN 12 1LN H3 H3 H 0 1 N N N -6.741 1.425 14.576 ? ? ? H3 1LN 13 1LN H4 H4 H 0 1 N N N -4.329 2.812 18.700 ? ? ? H4 1LN 14 1LN H5 H5 H 0 1 N N N -5.281 4.746 18.504 ? ? ? H5 1LN 15 1LN H6 H6 H 0 1 N N N -5.571 5.380 17.027 ? ? ? H6 1LN 16 1LN H7 H7 H 0 1 N N N -7.462 3.387 14.273 ? ? ? H7 1LN 17 1LN H8 H8 H 0 1 N N N -6.782 4.806 15.139 ? ? ? H8 1LN 18 1LN H9 H9 H 0 1 N N N -8.590 4.976 16.573 ? ? ? H9 1LN 19 1LN H10 H10 H 0 1 N N N -9.342 4.505 15.011 ? ? ? H10 1LN 20 1LN H11 H11 H 0 1 N N N -10.233 3.381 16.812 ? ? ? H11 1LN 21 # # 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 1LN C08 C09 SING N N 1 1LN C08 N04 SING N N 2 1LN C03 N04 DOUB Y N 3 1LN C03 C02 SING Y N 4 1LN C09 O10 SING N N 5 1LN N04 C05 SING Y N 6 1LN C02 C01 DOUB Y N 7 1LN C05 N07 SING N N 8 1LN C05 C06 DOUB Y N 9 1LN C01 C06 SING Y N 10 1LN C01 H1 SING N N 11 1LN C02 H2 SING N N 12 1LN C03 H3 SING N N 13 1LN C06 H4 SING N N 14 1LN N07 H5 SING N N 15 1LN N07 H6 SING N N 16 1LN C08 H7 SING N N 17 1LN C08 H8 SING N N 18 1LN C09 H9 SING N N 19 1LN C09 H10 SING N N 20 1LN O10 H11 SING N N 21 # # 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 1LN InChI InChI 1.03 "InChI=1S/C7H11N2O/c8-7-3-1-2-4-9(7)5-6-10/h1-4,10H,5-6,8H2" 1LN InChIKey InChI 1.03 BFRGFNNQJWMZSX-UHFFFAOYSA-N 1LN SMILES_CANONICAL CACTVS 3.370 Nc1ccccn1CCO 1LN SMILES CACTVS 3.370 Nc1ccccn1CCO 1LN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=CC=[N](C(=C1)N)CCO" 1LN SMILES "OpenEye OEToolkits" 1.7.6 "C1=CC=[N](C(=C1)N)CCO" # _pdbx_chem_comp_identifier.comp_id 1LN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "2-(2-azanylpyridin-1-yl)ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1LN "Create component" 2013-03-21 RCSB 1LN "Initial release" 2013-07-31 RCSB ##