data_282 # _chem_comp.id 282 _chem_comp.name 3-methoxypyridine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-24 _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 109.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 282 _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 2rbz _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 282 C1 C1 C 0 1 N N N 17.104 -2.796 2.744 -2.717 0.433 0.001 C1 282 1 282 O2 O2 O 0 1 N N N 16.048 -2.312 3.640 -1.782 -0.648 0.000 O2 282 2 282 C3 C3 C 0 1 Y N N 16.227 -2.900 4.832 -0.463 -0.323 0.000 C3 282 3 282 C4 C4 C 0 1 Y N N 17.509 -3.201 5.339 0.509 -1.318 -0.001 C4 282 4 282 C5 C5 C 0 1 Y N N 17.597 -3.826 6.601 1.842 -0.937 -0.000 C5 282 5 282 C6 C6 C 0 1 Y N N 16.413 -4.106 7.275 2.159 0.408 0.001 C6 282 6 282 N7 N7 N 0 1 Y N N 15.227 -3.763 6.734 1.213 1.327 0.002 N7 282 7 282 C8 C8 C 0 1 Y N N 15.112 -3.165 5.582 -0.066 1.006 -0.004 C8 282 8 282 H11 H11 H 0 1 N N N 16.697 -2.917 1.729 -2.566 1.044 -0.888 H11 282 9 282 H12 H12 H 0 1 N N N 17.929 -2.069 2.724 -3.732 0.035 0.001 H12 282 10 282 H13 H13 H 0 1 N N N 17.477 -3.765 3.107 -2.566 1.043 0.892 H13 282 11 282 H4 H4 H 0 1 N N N 18.399 -2.960 4.776 0.232 -2.362 -0.001 H4 282 12 282 H5 H5 H 0 1 N N N 18.555 -4.079 7.031 2.623 -1.683 -0.001 H5 282 13 282 H6 H6 H 0 1 N N N 16.444 -4.600 8.235 3.196 0.711 0.001 H6 282 14 282 H8 H8 H 0 1 N N N 14.136 -2.878 5.218 -0.812 1.787 -0.008 H8 282 15 # 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 282 C1 O2 SING N N 1 282 O2 C3 SING N N 2 282 C3 C4 DOUB Y N 3 282 C3 C8 SING Y N 4 282 C4 C5 SING Y N 5 282 C5 C6 DOUB Y N 6 282 C6 N7 SING Y N 7 282 N7 C8 DOUB Y N 8 282 C1 H11 SING N N 9 282 C1 H12 SING N N 10 282 C1 H13 SING N N 11 282 C4 H4 SING N N 12 282 C5 H5 SING N N 13 282 C6 H6 SING N N 14 282 C8 H8 SING N N 15 # 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 282 SMILES ACDLabs 10.04 "O(c1cccnc1)C" 282 SMILES_CANONICAL CACTVS 3.341 COc1cccnc1 282 SMILES CACTVS 3.341 COc1cccnc1 282 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cccnc1 282 SMILES "OpenEye OEToolkits" 1.5.0 COc1cccnc1 282 InChI InChI 1.03 InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3 282 InChIKey InChI 1.03 UMJSCPRVCHMLSP-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 282 "SYSTEMATIC NAME" ACDLabs 10.04 3-methoxypyridine 282 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methoxypyridine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 282 "Create component" 2007-10-24 RCSB 282 "Modify aromatic_flag" 2011-06-04 RCSB 282 "Modify descriptor" 2011-06-04 RCSB #