data_47Y # _chem_comp.id 47Y _chem_comp.name "3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 248.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47Y _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 4Y5M _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 47Y C4 C1 C 0 1 N N N -4.271 0.048 7.152 -1.680 -1.133 0.976 C4 47Y 1 47Y C5 C2 C 0 1 N N N -4.629 0.780 8.426 -2.371 -0.295 -0.101 C5 47Y 2 47Y C6 C3 C 0 1 N N N -3.433 1.153 9.275 -3.869 -0.214 0.197 C6 47Y 3 47Y N1 N1 N 0 1 N N N -5.470 -0.334 6.394 -0.245 -1.210 0.691 N1 47Y 4 47Y C7 C4 C 0 1 N N N -2.610 2.432 11.138 -5.993 0.496 -0.722 C7 47Y 5 47Y C8 C5 C 0 1 N N N -4.596 1.120 11.387 -4.089 1.990 -0.780 C8 47Y 6 47Y N2 N2 N 0 1 N N N -3.794 1.919 10.464 -4.532 0.591 -0.838 N2 47Y 7 47Y C9 C6 C 0 1 N N N -6.252 -1.462 6.756 0.636 -0.255 1.207 C9 47Y 8 47Y C10 C7 C 0 1 Y N N -7.413 -1.637 5.956 1.819 -0.061 0.357 C10 47Y 9 47Y C11 C8 C 0 1 Y N N -8.504 -2.572 5.925 2.819 0.975 0.249 C11 47Y 10 47Y C12 C9 C 0 1 N N N -8.684 -3.705 6.893 2.905 2.245 1.056 C12 47Y 11 47Y N3 N3 N 0 1 N N N -5.849 -2.193 7.717 0.429 0.398 2.326 N3 47Y 12 47Y C2 C10 C 0 1 Y N N -7.632 -0.730 4.931 2.154 -1.036 -0.600 C2 47Y 13 47Y O O1 O 0 1 Y N N -8.780 -1.079 4.283 3.256 -0.619 -1.216 O 47Y 14 47Y C1 C11 C 0 1 Y N N -9.293 -2.198 4.902 3.661 0.572 -0.725 C1 47Y 15 47Y C C12 C 0 1 N N N -10.556 -2.728 4.335 4.871 1.336 -1.196 C 47Y 16 47Y C3 C13 C 0 1 N N N -5.826 0.472 5.351 0.257 -2.217 -0.079 C3 47Y 17 47Y N N4 N 0 1 N N N -6.870 0.331 4.592 1.384 -2.132 -0.741 N 47Y 18 47Y H1 H1 H 0 1 N N N -3.706 -0.860 7.409 -1.832 -0.669 1.951 H1 47Y 19 47Y H2 H2 H 0 1 N N N -3.647 0.703 6.527 -2.104 -2.138 0.982 H2 47Y 20 47Y H3 H3 H 0 1 N N N -5.164 1.703 8.157 -1.947 0.710 -0.107 H3 47Y 21 47Y H4 H4 H 0 1 N N N -5.290 0.134 9.023 -2.218 -0.759 -1.076 H4 47Y 22 47Y H5 H5 H 0 1 N N N -2.927 0.229 9.593 -4.293 -1.219 0.203 H5 47Y 23 47Y H6 H6 H 0 1 N N N -2.745 1.756 8.665 -4.021 0.250 1.171 H6 47Y 24 47Y H7 H7 H 0 1 N N N -2.913 3.003 12.028 -6.305 0.860 0.257 H7 47Y 25 47Y H8 H8 H 0 1 N N N -1.969 1.592 11.443 -6.459 1.102 -1.500 H8 47Y 26 47Y H9 H9 H 0 1 N N N -2.054 3.088 10.453 -6.300 -0.543 -0.838 H9 47Y 27 47Y H10 H10 H 0 1 N N N -4.851 1.724 12.270 -3.011 2.037 -0.938 H10 47Y 28 47Y H11 H11 H 0 1 N N N -5.520 0.797 10.885 -4.595 2.564 -1.557 H11 47Y 29 47Y H12 H12 H 0 1 N N N -4.021 0.236 11.701 -4.331 2.408 0.197 H12 47Y 30 47Y H14 H14 H 0 1 N N N -8.189 -4.605 6.500 3.503 2.067 1.950 H14 47Y 31 47Y H15 H15 H 0 1 N N N -8.238 -3.434 7.861 3.372 3.026 0.456 H15 47Y 32 47Y H16 H16 H 0 1 N N N -9.757 -3.906 7.027 1.903 2.559 1.346 H16 47Y 33 47Y H17 H17 H 0 1 N N N -4.992 -1.858 8.108 -0.373 0.228 2.845 H17 47Y 34 47Y H18 H18 H 0 1 N N N -10.868 -2.103 3.485 5.366 0.779 -1.991 H18 47Y 35 47Y H19 H19 H 0 1 N N N -10.399 -3.761 3.992 4.561 2.310 -1.574 H19 47Y 36 47Y H20 H20 H 0 1 N N N -11.339 -2.713 5.107 5.561 1.472 -0.363 H20 47Y 37 47Y H21 H21 H 0 1 N N N -5.176 1.308 5.137 -0.312 -3.132 -0.152 H21 47Y 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 47Y O C1 SING Y N 1 47Y O C2 SING Y N 2 47Y C C1 SING N N 3 47Y N C2 SING N N 4 47Y N C3 DOUB N N 5 47Y C1 C11 DOUB Y N 6 47Y C2 C10 DOUB Y N 7 47Y C3 N1 SING N N 8 47Y C11 C10 SING Y N 9 47Y C11 C12 SING N N 10 47Y C10 C9 SING N N 11 47Y N1 C9 SING N N 12 47Y N1 C4 SING N N 13 47Y C9 N3 DOUB N N 14 47Y C4 C5 SING N N 15 47Y C5 C6 SING N N 16 47Y C6 N2 SING N N 17 47Y N2 C7 SING N N 18 47Y N2 C8 SING N N 19 47Y C4 H1 SING N N 20 47Y C4 H2 SING N N 21 47Y C5 H3 SING N N 22 47Y C5 H4 SING N N 23 47Y C6 H5 SING N N 24 47Y C6 H6 SING N N 25 47Y C7 H7 SING N N 26 47Y C7 H8 SING N N 27 47Y C7 H9 SING N N 28 47Y C8 H10 SING N N 29 47Y C8 H11 SING N N 30 47Y C8 H12 SING N N 31 47Y C12 H14 SING N N 32 47Y C12 H15 SING N N 33 47Y C12 H16 SING N N 34 47Y N3 H17 SING N N 35 47Y C H18 SING N N 36 47Y C H19 SING N N 37 47Y C H20 SING N N 38 47Y C3 H21 SING N N 39 # 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 47Y SMILES ACDLabs 12.01 "N1=CN(C(=[N@H])c2c(c(oc12)C)C)CCCN(C)C" 47Y InChI InChI 1.03 "InChI=1S/C13H20N4O/c1-9-10(2)18-13-11(9)12(14)17(8-15-13)7-5-6-16(3)4/h8,14H,5-7H2,1-4H3/b14-12+" 47Y InChIKey InChI 1.03 BVYQUDYGRJSOAT-WYMLVPIESA-N 47Y SMILES_CANONICAL CACTVS 3.385 "CN(C)CCCN1C=Nc2oc(C)c(C)c2C1=N" 47Y SMILES CACTVS 3.385 "CN(C)CCCN1C=Nc2oc(C)c(C)c2C1=N" 47Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/1\c2c(c(oc2N=CN1CCCN(C)C)C)C" 47Y SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(oc2c1C(=N)N(C=N2)CCCN(C)C)C" # 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 47Y "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine" 47Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(4-azanylidene-5,6-dimethyl-furo[2,3-d]pyrimidin-3-yl)-N,N-dimethyl-propan-1-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 47Y "Create component" 2015-02-11 EBI 47Y "Initial release" 2016-03-02 RCSB #