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 
# 
