data_6RS # _chem_comp.id 6RS _chem_comp.name "~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-08 _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 284.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RS _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 5L8U _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 6RS C17 C1 C 0 1 N N N -35.425 -8.770 1.210 5.364 0.259 -1.367 C17 6RS 1 6RS C14 C2 C 0 1 Y N N -32.532 -9.034 1.968 3.038 -0.665 0.505 C14 6RS 2 6RS C13 C3 C 0 1 Y N N -32.476 -8.683 0.594 2.713 0.657 0.239 C13 6RS 3 6RS C20 C4 C 0 1 Y N N -31.466 -9.784 2.536 2.053 -1.556 0.899 C20 6RS 4 6RS C18 C5 C 0 1 N N N -34.759 -8.596 -0.140 4.255 1.297 -1.440 C18 6RS 5 6RS O15 O1 O 0 1 N N N -33.635 -8.661 2.843 4.331 -1.081 0.376 O15 6RS 6 6RS C01 C6 C 0 1 N N N -29.419 -11.607 -1.128 -1.311 0.923 2.380 C01 6RS 7 6RS C02 C7 C 0 1 N N S -29.092 -10.283 -0.437 -1.004 0.663 0.904 C02 6RS 8 6RS N03 N1 N 0 1 N N N -27.981 -10.454 0.376 -1.908 -0.369 0.391 N03 6RS 9 6RS C04 C8 C 0 1 Y N N -27.047 -9.349 0.581 -3.178 -0.018 -0.074 C04 6RS 10 6RS C05 C9 C 0 1 Y N N -25.687 -9.581 0.944 -4.044 -0.988 -0.562 C05 6RS 11 6RS C06 C10 C 0 1 N N N -25.210 -11.041 1.138 -3.608 -2.431 -0.590 C06 6RS 12 6RS N07 N2 N 0 1 Y N N -24.814 -8.593 1.144 -5.242 -0.660 -1.000 N07 6RS 13 6RS C08 C11 C 0 1 Y N N -25.165 -7.336 0.999 -5.667 0.589 -0.994 C08 6RS 14 6RS C09 C12 C 0 1 Y N N -26.529 -6.987 0.628 -4.863 1.610 -0.524 C09 6RS 15 6RS C10 C13 C 0 1 Y N N -27.461 -7.996 0.413 -3.596 1.310 -0.049 C10 6RS 16 6RS C11 C14 C 0 1 Y N N -30.295 -9.850 0.413 0.423 0.197 0.762 C11 6RS 17 6RS C12 C15 C 0 1 Y N N -31.395 -9.069 -0.175 1.403 1.089 0.368 C12 6RS 18 6RS C16 C16 C 0 1 N N N -34.708 -7.953 2.252 4.847 -1.111 -0.957 C16 6RS 19 6RS O19 O2 O 0 1 N N N -33.532 -7.918 -0.033 3.690 1.527 -0.148 O19 6RS 20 6RS C21 C17 C 0 1 Y N N -30.350 -10.187 1.731 0.746 -1.121 1.026 C21 6RS 21 6RS H1 H1 H 0 1 N N N -36.472 -8.438 1.144 5.838 0.179 -2.345 H1 6RS 22 6RS H2 H2 H 0 1 N N N -35.394 -9.832 1.496 6.107 0.588 -0.640 H2 6RS 23 6RS H3 H3 H 0 1 N N N -31.497 -10.052 3.582 2.305 -2.586 1.105 H3 6RS 24 6RS H4 H4 H 0 1 N N N -35.428 -8.020 -0.796 4.664 2.232 -1.824 H4 6RS 25 6RS H5 H5 H 0 1 N N N -34.580 -9.588 -0.580 3.476 0.943 -2.114 H5 6RS 26 6RS H6 H6 H 0 1 N N N -30.300 -11.476 -1.774 -2.342 1.260 2.482 H6 6RS 27 6RS H7 H7 H 0 1 N N N -28.560 -11.924 -1.738 -1.171 0.002 2.947 H7 6RS 28 6RS H8 H8 H 0 1 N N N -29.632 -12.374 -0.369 -0.638 1.691 2.761 H8 6RS 29 6RS H9 H9 H 0 1 N N N -28.904 -9.517 -1.204 -1.143 1.583 0.336 H9 6RS 30 6RS H10 H10 H 0 1 N N N -28.322 -10.715 1.279 -1.625 -1.297 0.374 H10 6RS 31 6RS H11 H11 H 0 1 N N N -24.150 -11.045 1.432 -3.885 -2.912 0.347 H11 6RS 32 6RS H12 H12 H 0 1 N N N -25.810 -11.521 1.925 -4.097 -2.941 -1.420 H12 6RS 33 6RS H13 H13 H 0 1 N N N -25.331 -11.595 0.195 -2.527 -2.481 -0.719 H13 6RS 34 6RS H14 H14 H 0 1 N N N -24.436 -6.555 1.156 -6.656 0.817 -1.362 H14 6RS 35 6RS H15 H15 H 0 1 N N N -26.815 -5.951 0.521 -5.219 2.630 -0.524 H15 6RS 36 6RS H16 H16 H 0 1 N N N -28.475 -7.760 0.125 -2.949 2.088 0.329 H16 6RS 37 6RS H17 H17 H 0 1 N N N -31.357 -8.795 -1.219 1.149 2.118 0.162 H17 6RS 38 6RS H18 H18 H 0 1 N N N -34.313 -7.043 1.778 4.056 -1.416 -1.641 H18 6RS 39 6RS H19 H19 H 0 1 N N N -35.425 -7.675 3.039 5.663 -1.833 -1.009 H19 6RS 40 6RS H20 H20 H 0 1 N N N -29.549 -10.761 2.173 -0.024 -1.813 1.333 H20 6RS 41 # 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 6RS C01 C02 SING N N 1 6RS C02 N03 SING N N 2 6RS C02 C11 SING N N 3 6RS C12 C11 DOUB Y N 4 6RS C12 C13 SING Y N 5 6RS C18 O19 SING N N 6 6RS C18 C17 SING N N 7 6RS O19 C13 SING N N 8 6RS N03 C04 SING N N 9 6RS C11 C21 SING Y N 10 6RS C10 C04 DOUB Y N 11 6RS C10 C09 SING Y N 12 6RS C04 C05 SING Y N 13 6RS C13 C14 DOUB Y N 14 6RS C09 C08 DOUB Y N 15 6RS C05 C06 SING N N 16 6RS C05 N07 DOUB Y N 17 6RS C08 N07 SING Y N 18 6RS C17 C16 SING N N 19 6RS C21 C20 DOUB Y N 20 6RS C14 C20 SING Y N 21 6RS C14 O15 SING N N 22 6RS C16 O15 SING N N 23 6RS C17 H1 SING N N 24 6RS C17 H2 SING N N 25 6RS C20 H3 SING N N 26 6RS C18 H4 SING N N 27 6RS C18 H5 SING N N 28 6RS C01 H6 SING N N 29 6RS C01 H7 SING N N 30 6RS C01 H8 SING N N 31 6RS C02 H9 SING N N 32 6RS N03 H10 SING N N 33 6RS C06 H11 SING N N 34 6RS C06 H12 SING N N 35 6RS C06 H13 SING N N 36 6RS C08 H14 SING N N 37 6RS C09 H15 SING N N 38 6RS C10 H16 SING N N 39 6RS C12 H17 SING N N 40 6RS C16 H18 SING N N 41 6RS C16 H19 SING N N 42 6RS C21 H20 SING N N 43 # 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 6RS InChI InChI 1.03 "InChI=1S/C17H20N2O2/c1-12(19-15-5-3-8-18-13(15)2)14-6-7-16-17(11-14)21-10-4-9-20-16/h3,5-8,11-12,19H,4,9-10H2,1-2H3/t12-/m0/s1" 6RS InChIKey InChI 1.03 XKZPCVJIRSIGQB-LBPRGKRZSA-N 6RS SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1cccnc1C)c2ccc3OCCCOc3c2" 6RS SMILES CACTVS 3.385 "C[CH](Nc1cccnc1C)c2ccc3OCCCOc3c2" 6RS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)N[C@@H](C)c2ccc3c(c2)OCCCO3" 6RS SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)NC(C)c2ccc3c(c2)OCCCO3" # 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 6RS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-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 6RS "Create component" 2016-06-08 EBI 6RS "Initial release" 2016-10-26 RCSB #