data_6RY # _chem_comp.id 6RY _chem_comp.name "~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-09 _chem_comp.pdbx_modified_date 2016-10-21 _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 270.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RY _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 5L98 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6RY C01 C1 C 0 1 N N N -29.076 -11.459 -1.609 -0.909 -1.073 -2.198 C01 6RY 1 6RY C02 C2 C 0 1 N N S -28.698 -10.202 -0.883 -0.720 -0.702 -0.725 C02 6RY 2 6RY N03 N1 N 0 1 N N N -27.500 -10.404 -0.091 -1.677 0.345 -0.359 N03 6RY 3 6RY C04 C3 C 0 1 Y N N -26.682 -9.301 0.296 -2.973 0.001 0.033 C04 6RY 4 6RY C05 C4 C 0 1 Y N N -25.354 -9.479 0.784 -3.889 0.985 0.383 C05 6RY 5 6RY C06 C5 C 0 1 N N N -24.771 -10.865 0.917 -3.479 2.434 0.340 C06 6RY 6 6RY N07 N2 N 0 1 Y N N -24.602 -8.483 1.139 -5.113 0.664 0.753 N07 6RY 7 6RY C08 C6 C 0 1 Y N N -25.057 -7.204 1.047 -5.516 -0.591 0.805 C08 6RY 8 6RY C09 C7 C 0 1 Y N N -26.330 -6.906 0.587 -4.662 -1.626 0.473 C09 6RY 9 6RY C10 C8 C 0 1 Y N N -27.174 -7.958 0.200 -3.368 -1.334 0.073 C10 6RY 10 6RY C11 C9 C 0 1 Y N N -29.793 -9.782 0.055 0.683 -0.197 -0.511 C11 6RY 11 6RY C12 C10 C 0 1 Y N N -30.765 -8.878 -0.328 1.646 -1.038 0.014 C12 6RY 12 6RY C13 C11 C 0 1 Y N N -31.807 -8.486 0.633 2.938 -0.576 0.214 C13 6RY 13 6RY C14 C12 C 0 1 Y N N -31.803 -9.010 1.892 3.263 0.733 -0.119 C14 6RY 14 6RY O15 O1 O 0 1 N N N -32.770 -8.690 2.888 4.527 1.205 0.062 O15 6RY 15 6RY C16 C13 C 0 1 N N N -33.916 -8.073 2.377 5.374 0.454 0.939 C16 6RY 16 6RY C17 C14 C 0 1 N N N -33.607 -7.023 1.290 5.244 -1.031 0.578 C17 6RY 17 6RY O18 O2 O 0 1 N N N -32.824 -7.543 0.212 3.874 -1.414 0.739 O18 6RY 18 6RY C19 C15 C 0 1 Y N N -30.786 -9.944 2.294 2.292 1.572 -0.645 C19 6RY 19 6RY C20 C16 C 0 1 Y N N -29.790 -10.321 1.381 1.007 1.104 -0.845 C20 6RY 20 6RY H1 H1 H 0 1 N N N -29.986 -11.281 -2.202 -0.198 -1.852 -2.471 H1 6RY 21 6RY H2 H2 H 0 1 N N N -28.255 -11.757 -2.278 -1.925 -1.438 -2.353 H2 6RY 22 6RY H3 H3 H 0 1 N N N -29.264 -12.261 -0.880 -0.741 -0.193 -2.818 H3 6RY 23 6RY H4 H4 H 0 1 N N N -28.527 -9.401 -1.617 -0.889 -1.582 -0.105 H4 6RY 24 6RY H5 H5 H 0 1 N N N -27.790 -10.854 0.754 -1.411 1.277 -0.387 H5 6RY 25 6RY H6 H6 H 0 1 N N N -23.748 -10.796 1.315 -3.691 2.843 -0.648 H6 6RY 26 6RY H7 H7 H 0 1 N N N -25.392 -11.460 1.603 -4.038 2.993 1.091 H7 6RY 27 6RY H8 H8 H 0 1 N N N -24.748 -11.349 -0.070 -2.412 2.517 0.546 H8 6RY 28 6RY H9 H9 H 0 1 N N N -24.405 -6.395 1.342 -6.527 -0.812 1.113 H9 6RY 29 6RY H10 H10 H 0 1 N N N -26.667 -5.882 0.527 -5.002 -2.650 0.519 H10 6RY 30 6RY H11 H11 H 0 1 N N N -28.172 -7.760 -0.162 -2.682 -2.123 -0.197 H11 6RY 31 6RY H12 H12 H 0 1 N N N -30.760 -8.463 -1.325 1.392 -2.056 0.270 H12 6RY 32 6RY H13 H13 H 0 1 N N N -34.443 -7.575 3.204 6.409 0.774 0.813 H13 6RY 33 6RY H14 H14 H 0 1 N N N -34.565 -8.847 1.941 5.064 0.611 1.972 H14 6RY 34 6RY H15 H15 H 0 1 N N N -33.056 -6.192 1.753 5.549 -1.186 -0.457 H15 6RY 35 6RY H16 H16 H 0 1 N N N -34.559 -6.650 0.883 5.873 -1.627 1.239 H16 6RY 36 6RY H17 H17 H 0 1 N N N -30.789 -10.353 3.294 2.542 2.591 -0.903 H17 6RY 37 6RY H18 H18 H 0 1 N N N -29.021 -11.018 1.679 0.254 1.758 -1.258 H18 6RY 38 # 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 6RY C01 C02 SING N N 1 6RY C02 N03 SING N N 2 6RY C02 C11 SING N N 3 6RY C12 C11 DOUB Y N 4 6RY C12 C13 SING Y N 5 6RY N03 C04 SING N N 6 6RY C11 C20 SING Y N 7 6RY C10 C04 DOUB Y N 8 6RY C10 C09 SING Y N 9 6RY O18 C13 SING N N 10 6RY O18 C17 SING N N 11 6RY C04 C05 SING Y N 12 6RY C09 C08 DOUB Y N 13 6RY C13 C14 DOUB Y N 14 6RY C05 C06 SING N N 15 6RY C05 N07 DOUB Y N 16 6RY C08 N07 SING Y N 17 6RY C17 C16 SING N N 18 6RY C20 C19 DOUB Y N 19 6RY C14 C19 SING Y N 20 6RY C14 O15 SING N N 21 6RY C16 O15 SING N N 22 6RY C01 H1 SING N N 23 6RY C01 H2 SING N N 24 6RY C01 H3 SING N N 25 6RY C02 H4 SING N N 26 6RY N03 H5 SING N N 27 6RY C06 H6 SING N N 28 6RY C06 H7 SING N N 29 6RY C06 H8 SING N N 30 6RY C08 H9 SING N N 31 6RY C09 H10 SING N N 32 6RY C10 H11 SING N N 33 6RY C12 H12 SING N N 34 6RY C16 H13 SING N N 35 6RY C16 H14 SING N N 36 6RY C17 H15 SING N N 37 6RY C17 H16 SING N N 38 6RY C19 H17 SING N N 39 6RY C20 H18 SING N N 40 # 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 6RY InChI InChI 1.03 "InChI=1S/C16H18N2O2/c1-11(18-14-4-3-7-17-12(14)2)13-5-6-15-16(10-13)20-9-8-19-15/h3-7,10-11,18H,8-9H2,1-2H3/t11-/m0/s1" 6RY InChIKey InChI 1.03 UFPSUOFEQKCPHZ-NSHDSACASA-N 6RY SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1cccnc1C)c2ccc3OCCOc3c2" 6RY SMILES CACTVS 3.385 "C[CH](Nc1cccnc1C)c2ccc3OCCOc3c2" 6RY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)N[C@@H](C)c2ccc3c(c2)OCCO3" 6RY SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)NC(C)c2ccc3c(c2)OCCO3" # 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 6RY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6RY "Create component" 2016-06-09 EBI 6RY "Initial release" 2016-10-26 RCSB #