data_6RN # _chem_comp.id 6RN _chem_comp.name "4-methoxy-N-[(pyridin-2-yl)methyl]aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-07 _chem_comp.pdbx_modified_date 2019-02-07 _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 214.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5KCH _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 6RN C4 C1 C 0 1 Y N N 13.973 57.609 6.566 0.931 0.400 -0.052 C4 6RN 1 6RN C5 C2 C 0 1 N N N 14.023 59.562 8.117 -1.260 -0.755 0.095 C5 6RN 2 6RN C6 C3 C 0 1 Y N N 15.429 59.942 7.709 -2.726 -0.411 0.053 C6 6RN 3 6RN N1 N1 N 0 1 Y N N 16.359 59.898 8.680 -3.337 -0.022 1.155 N1 6RN 4 6RN C7 C4 C 0 1 Y N N 15.734 60.288 6.400 -3.415 -0.501 -1.142 C7 6RN 5 6RN C8 C5 C 0 1 Y N N 17.046 60.587 6.087 -4.764 -0.181 -1.171 C8 6RN 6 6RN C9 C6 C 0 1 Y N N 18.013 60.534 7.060 -5.372 0.218 0.010 C9 6RN 7 6RN C10 C7 C 0 1 Y N N 17.623 60.187 8.341 -4.618 0.290 1.165 C10 6RN 8 6RN C11 C8 C 0 1 Y N N 13.166 57.936 5.480 1.683 1.558 -0.199 C11 6RN 9 6RN C12 C9 C 0 1 Y N N 13.400 57.371 4.238 3.062 1.490 -0.191 C12 6RN 10 6RN O O1 O 0 1 N N N 14.683 55.934 2.837 5.055 0.201 -0.029 O 6RN 11 6RN C1 C10 C 0 1 Y N N 14.443 56.475 4.072 3.697 0.267 -0.036 C1 6RN 12 6RN C3 C11 C 0 1 Y N N 15.015 56.705 6.390 1.567 -0.824 0.108 C3 6RN 13 6RN C2 C12 C 0 1 Y N N 15.249 56.139 5.148 2.946 -0.890 0.111 C2 6RN 14 6RN N N2 N 0 1 N N N 13.735 58.169 7.812 -0.467 0.467 -0.060 N 6RN 15 6RN H1 H1 H 0 1 N N N 13.910 59.721 9.200 -1.024 -1.222 1.051 H1 6RN 16 6RN H2 H2 H 0 1 N N N 13.309 60.201 7.576 -1.025 -1.446 -0.714 H2 6RN 17 6RN H3 H3 H 0 1 N N N 14.964 60.323 5.644 -2.908 -0.815 -2.043 H3 6RN 18 6RN H4 H4 H 0 1 N N N 17.311 60.862 5.077 -5.327 -0.242 -2.090 H4 6RN 19 6RN H5 H5 H 0 1 N N N 19.045 60.756 6.833 -6.421 0.475 0.024 H5 6RN 20 6RN H6 H6 H 0 1 N N N 18.379 60.147 9.111 -5.085 0.600 2.089 H6 6RN 21 6RN H7 H7 H 0 1 N N N 12.352 58.635 5.607 1.189 2.511 -0.320 H7 6RN 22 6RN H8 H8 H 0 1 N N N 12.770 57.629 3.399 3.648 2.391 -0.306 H8 6RN 23 6RN H10 H10 H 0 1 N N N 15.645 56.443 7.227 0.982 -1.725 0.227 H10 6RN 24 6RN H11 H11 H 0 1 N N N 16.059 55.436 5.018 3.441 -1.843 0.231 H11 6RN 25 6RN H12 H12 H 0 1 N N N 12.759 58.043 7.990 -0.910 1.323 -0.168 H12 6RN 26 6RN C13 C13 C 0 1 N N N ? ? ? 5.641 -1.092 0.135 C13 6RN 27 6RN H9 H9 H 0 1 N N N ? ? ? 5.322 -1.518 1.086 H9 6RN 28 6RN H13 H13 H 0 1 N N N ? ? ? 5.322 -1.741 -0.680 H13 6RN 29 6RN H14 H14 H 0 1 N N N ? ? ? 6.728 -1.002 0.123 H14 6RN 30 # 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 6RN O C1 SING N N 1 6RN C1 C12 DOUB Y N 2 6RN C1 C2 SING Y N 3 6RN C12 C11 SING Y N 4 6RN C2 C3 DOUB Y N 5 6RN C11 C4 DOUB Y N 6 6RN C8 C7 DOUB Y N 7 6RN C8 C9 SING Y N 8 6RN C3 C4 SING Y N 9 6RN C7 C6 SING Y N 10 6RN C4 N SING N N 11 6RN C9 C10 DOUB Y N 12 6RN C6 C5 SING N N 13 6RN C6 N1 DOUB Y N 14 6RN N C5 SING N N 15 6RN C10 N1 SING Y N 16 6RN C5 H1 SING N N 17 6RN C5 H2 SING N N 18 6RN C7 H3 SING N N 19 6RN C8 H4 SING N N 20 6RN C9 H5 SING N N 21 6RN C10 H6 SING N N 22 6RN C11 H7 SING N N 23 6RN C12 H8 SING N N 24 6RN C3 H10 SING N N 25 6RN C2 H11 SING N N 26 6RN N H12 SING N N 27 6RN O C13 SING N N 28 6RN C13 H9 SING N N 29 6RN C13 H13 SING N N 30 6RN C13 H14 SING N N 31 # 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 6RN SMILES ACDLabs 12.01 "c2(NCc1ncccc1)ccc(OC)cc2" 6RN InChI InChI 1.03 "InChI=1S/C13H14N2O/c1-16-13-7-5-11(6-8-13)15-10-12-4-2-3-9-14-12/h2-9,15H,10H2,1H3" 6RN InChIKey InChI 1.03 VZYUNDIQWDHYLW-UHFFFAOYSA-N 6RN SMILES_CANONICAL CACTVS 3.385 "COc1ccc(NCc2ccccn2)cc1" 6RN SMILES CACTVS 3.385 "COc1ccc(NCc2ccccn2)cc1" 6RN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)NCc2ccccn2" 6RN SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)NCc2ccccn2" # 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 6RN "SYSTEMATIC NAME" ACDLabs 12.01 "4-methoxy-N-[(pyridin-2-yl)methyl]aniline" 6RN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methoxy-~{N}-(pyridin-2-ylmethyl)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 6RN "Create component" 2016-06-07 RCSB 6RN "Initial release" 2016-07-27 RCSB 6RN "Modify formula" 2019-02-08 RCSB #