data_848 # _chem_comp.id 848 _chem_comp.name "2-(pyridin-3-ylmethoxy)aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _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 200.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 848 _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 3FTZ _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 848 N1 N1 N 0 1 N N N 24.358 1.659 0.914 2.073 2.338 0.000 N1 848 1 848 C2 C2 C 0 1 Y N N 23.995 1.507 2.203 2.537 1.017 -0.000 C2 848 2 848 C3 C3 C 0 1 Y N N 23.129 2.426 2.787 3.900 0.759 0.010 C3 848 3 848 C7 C7 C 0 1 Y N N 24.480 0.433 2.937 1.632 -0.042 -0.005 C7 848 4 848 C6 C6 C 0 1 Y N N 24.075 0.315 4.263 2.096 -1.346 -0.006 C6 848 5 848 C5 C5 C 0 1 Y N N 23.227 1.239 4.856 3.457 -1.596 -0.001 C5 848 6 848 C4 C4 C 0 1 Y N N 22.740 2.299 4.112 4.356 -0.546 0.009 C4 848 7 848 O8 O8 O 0 1 N N N 25.356 -0.498 2.409 0.294 0.205 -0.009 O8 848 8 848 C9 C9 C 0 1 N N N 25.496 -0.785 1.010 -0.575 -0.929 -0.014 C9 848 9 848 C10 C10 C 0 1 Y N N 26.712 -0.170 0.328 -2.008 -0.464 -0.019 C10 848 10 848 C15 C15 C 0 1 Y N N 27.911 0.036 1.002 -2.672 -0.245 -1.216 C15 848 11 848 C14 C14 C 0 1 Y N N 29.004 0.588 0.317 -3.990 0.183 -1.172 C14 848 12 848 C13 C13 C 0 1 Y N N 28.895 0.911 -1.035 -4.594 0.376 0.056 C13 848 13 848 N12 N12 N 0 1 Y N N 27.730 0.688 -1.671 -3.932 0.158 1.176 N12 848 14 848 C11 C11 C 0 1 Y N N 26.657 0.168 -1.030 -2.680 -0.255 1.171 C11 848 15 848 HN1 HN1 H 0 1 N N N 23.541 1.697 0.339 2.705 3.074 0.008 HN1 848 16 848 HN1A HN1A H 0 0 N N N 24.877 2.508 0.812 1.120 2.517 -0.011 HN1A 848 17 848 H3 H3 H 0 1 N N N 22.754 3.251 2.199 4.605 1.578 0.017 H3 848 18 848 H6 H6 H 0 1 N N N 24.431 -0.520 4.848 1.397 -2.169 -0.009 H6 848 19 848 H5 H5 H 0 1 N N N 22.948 1.131 5.894 3.818 -2.614 -0.001 H5 848 20 848 H4 H4 H 0 1 N N N 22.067 3.017 4.557 5.417 -0.746 0.017 H4 848 21 848 H9 H9 H 0 1 N N N 25.575 -1.877 0.904 -0.385 -1.528 -0.905 H9 848 22 848 H9A H9A H 0 1 N N N 24.617 -0.342 0.520 -0.391 -1.531 0.875 H9A 848 23 848 H15 H15 H 0 1 N N N 28.000 -0.227 2.046 -2.174 -0.403 -2.161 H15 848 24 848 H14 H14 H 0 1 N N N 29.933 0.763 0.839 -4.537 0.364 -2.085 H14 848 25 848 H13 H13 H 0 1 N N N 29.735 1.335 -1.565 -5.621 0.710 0.100 H13 848 26 848 H11 H11 H 0 1 N N N 25.739 0.011 -1.577 -2.170 -0.423 2.108 H11 848 27 # 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 848 N1 C2 SING N N 1 848 N1 HN1 SING N N 2 848 N1 HN1A SING N N 3 848 C2 C3 DOUB Y N 4 848 C2 C7 SING Y N 5 848 C3 C4 SING Y N 6 848 C3 H3 SING N N 7 848 O8 C7 SING N N 8 848 C7 C6 DOUB Y N 9 848 C6 C5 SING Y N 10 848 C6 H6 SING N N 11 848 C4 C5 DOUB Y N 12 848 C5 H5 SING N N 13 848 C4 H4 SING N N 14 848 C9 O8 SING N N 15 848 C10 C9 SING N N 16 848 C9 H9 SING N N 17 848 C9 H9A SING N N 18 848 C11 C10 DOUB Y N 19 848 C10 C15 SING Y N 20 848 C14 C15 DOUB Y N 21 848 C15 H15 SING N N 22 848 C13 C14 SING Y N 23 848 C14 H14 SING N N 24 848 N12 C13 DOUB Y N 25 848 C13 H13 SING N N 26 848 N12 C11 SING Y N 27 848 C11 H11 SING N N 28 # 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 848 SMILES ACDLabs 10.04 "O(c1ccccc1N)Cc2cccnc2" 848 SMILES_CANONICAL CACTVS 3.341 Nc1ccccc1OCc2cccnc2 848 SMILES CACTVS 3.341 Nc1ccccc1OCc2cccnc2 848 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N)OCc2cccnc2" 848 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N)OCc2cccnc2" 848 InChI InChI 1.03 "InChI=1S/C12H12N2O/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-8H,9,13H2" 848 InChIKey InChI 1.03 NISBBHHUQZRGQA-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 848 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(pyridin-3-ylmethoxy)aniline" 848 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(pyridin-3-ylmethoxy)aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 848 "Create component" 2009-01-20 RCSB 848 "Modify aromatic_flag" 2011-06-04 RCSB 848 "Modify descriptor" 2011-06-04 RCSB #