data_EA7 # _chem_comp.id EA7 _chem_comp.name "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-17 _chem_comp.pdbx_modified_date 2018-02-16 _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 359.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EA7 _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 6CFM _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 EA7 C4 C1 C 0 1 N N R 31.217 6.626 15.951 -4.286 -1.194 0.326 C4 EA7 1 EA7 C14 C2 C 0 1 N N N 31.578 8.387 12.546 -3.336 2.424 -0.507 C14 EA7 2 EA7 C5 C3 C 0 1 Y N N 29.103 3.933 12.611 0.288 -0.997 -0.128 C5 EA7 3 EA7 C6 C4 C 0 1 Y N N 30.014 5.927 11.912 -0.850 1.010 -0.060 C6 EA7 4 EA7 C11 C5 C 0 1 Y N N 26.088 0.133 13.231 3.987 0.960 -0.738 C11 EA7 5 EA7 C7 C6 C 0 1 Y N N 27.759 1.834 13.097 2.700 -0.955 -0.075 C7 EA7 6 EA7 C8 C7 C 0 1 Y N N 28.135 1.550 14.414 3.794 -1.449 0.623 C8 EA7 7 EA7 C9 C8 C 0 1 Y N N 27.462 0.573 15.113 4.982 -0.740 0.640 C9 EA7 8 EA7 C10 C9 C 0 1 Y N N 26.431 -0.160 14.548 5.080 0.465 -0.040 C10 EA7 9 EA7 C12 C10 C 0 1 Y N N 26.727 1.110 12.506 2.799 0.252 -0.755 C12 EA7 10 EA7 C13 C11 C 0 1 N N N 30.197 7.239 16.897 -5.595 -1.892 -0.049 C13 EA7 11 EA7 N1 N1 N 0 1 N N N 30.718 5.309 15.481 -3.182 -1.793 -0.431 N1 EA7 12 EA7 N2 N2 N 0 1 N N N 31.267 7.355 13.555 -3.270 0.988 -0.225 N2 EA7 13 EA7 C3 C12 C 0 1 N N N 31.614 7.615 14.860 -4.395 0.275 0.010 C3 EA7 14 EA7 N3 N3 N 0 1 Y N N 29.564 4.059 13.869 -0.833 -1.693 -0.256 N3 EA7 15 EA7 C1 C13 C 0 1 Y N N 30.273 5.163 14.178 -2.008 -1.076 -0.292 C1 EA7 16 EA7 C2 C14 C 0 1 Y N N 30.542 6.172 13.199 -2.040 0.320 -0.191 C2 EA7 17 EA7 N4 N4 N 0 1 Y N N 29.307 4.835 11.628 0.287 0.325 -0.029 N4 EA7 18 EA7 N5 N5 N 0 1 N N N 28.390 2.814 12.286 1.498 -1.673 -0.093 N5 EA7 19 EA7 O1 O1 O 0 1 N N N 32.208 8.643 15.167 -5.481 0.813 -0.033 O1 EA7 20 EA7 C15 C15 C 0 1 N N N 32.823 8.189 11.789 -3.246 3.177 0.755 C15 EA7 21 EA7 C16 C16 C 0 1 N N N 33.754 8.035 11.073 -3.175 3.777 1.761 C16 EA7 22 EA7 C17 C17 C 0 1 N N N 30.662 4.201 16.439 -2.988 -3.199 -0.056 C17 EA7 23 EA7 F1 F1 F 0 1 N N N 25.092 -0.556 12.632 4.081 2.137 -1.396 F1 EA7 24 EA7 O2 O2 O 0 1 N N N 25.808 -1.117 15.298 6.249 1.163 -0.024 O2 EA7 25 EA7 F2 F2 F 0 1 N N N 27.818 0.304 16.390 6.046 -1.222 1.319 F2 EA7 26 EA7 H1 H1 H 0 1 N N N 32.122 6.434 16.545 -4.102 -1.321 1.393 H1 EA7 27 EA7 H2 H2 H 0 1 N N N 31.649 9.355 13.064 -2.507 2.705 -1.157 H2 EA7 28 EA7 H3 H3 H 0 1 N N N 30.747 8.416 11.826 -4.279 2.655 -1.001 H3 EA7 29 EA7 H4 H4 H 0 1 N N N 30.190 6.651 11.130 -0.845 2.088 0.015 H4 EA7 30 EA7 H5 H5 H 0 1 N N N 28.946 2.092 14.878 3.718 -2.388 1.153 H5 EA7 31 EA7 H6 H6 H 0 1 N N N 26.431 1.314 11.487 1.948 0.637 -1.297 H6 EA7 32 EA7 H7 H7 H 0 1 N N N 29.929 6.506 17.672 -5.520 -2.954 0.184 H7 EA7 33 EA7 H8 H8 H 0 1 N N N 30.628 8.133 17.371 -6.416 -1.452 0.517 H8 EA7 34 EA7 H9 H9 H 0 1 N N N 29.296 7.521 16.332 -5.781 -1.766 -1.116 H9 EA7 35 EA7 H10 H10 H 0 1 N N N 28.296 2.657 11.303 1.512 -2.642 -0.080 H10 EA7 36 EA7 H11 H11 H 0 1 N N N 34.587 7.897 10.432 -3.111 4.314 2.661 H11 EA7 37 EA7 H12 H12 H 0 1 N N N 31.063 4.533 17.408 -3.899 -3.760 -0.264 H12 EA7 38 EA7 H13 H13 H 0 1 N N N 29.618 3.878 16.566 -2.163 -3.619 -0.632 H13 EA7 39 EA7 H14 H14 H 0 1 N N N 31.263 3.360 16.062 -2.757 -3.263 1.008 H14 EA7 40 EA7 H15 H15 H 0 1 N N N 26.201 -1.148 16.163 6.320 1.795 0.704 H15 EA7 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 EA7 C16 C15 TRIP N N 1 EA7 N4 C6 DOUB Y N 2 EA7 N4 C5 SING Y N 3 EA7 C15 C14 SING N N 4 EA7 C6 C2 SING Y N 5 EA7 N5 C5 SING N N 6 EA7 N5 C7 SING N N 7 EA7 C12 C7 DOUB Y N 8 EA7 C12 C11 SING Y N 9 EA7 C14 N2 SING N N 10 EA7 C5 N3 DOUB Y N 11 EA7 F1 C11 SING N N 12 EA7 C7 C8 SING Y N 13 EA7 C2 N2 SING N N 14 EA7 C2 C1 DOUB Y N 15 EA7 C11 C10 DOUB Y N 16 EA7 N2 C3 SING N N 17 EA7 N3 C1 SING Y N 18 EA7 C1 N1 SING N N 19 EA7 C8 C9 DOUB Y N 20 EA7 C10 C9 SING Y N 21 EA7 C10 O2 SING N N 22 EA7 C3 O1 DOUB N N 23 EA7 C3 C4 SING N N 24 EA7 C9 F2 SING N N 25 EA7 N1 C4 SING N N 26 EA7 N1 C17 SING N N 27 EA7 C4 C13 SING N N 28 EA7 C4 H1 SING N N 29 EA7 C14 H2 SING N N 30 EA7 C14 H3 SING N N 31 EA7 C6 H4 SING N N 32 EA7 C8 H5 SING N N 33 EA7 C12 H6 SING N N 34 EA7 C13 H7 SING N N 35 EA7 C13 H8 SING N N 36 EA7 C13 H9 SING N N 37 EA7 N5 H10 SING N N 38 EA7 C16 H11 SING N N 39 EA7 C17 H12 SING N N 40 EA7 C17 H13 SING N N 41 EA7 C17 H14 SING N N 42 EA7 O2 H15 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 EA7 SMILES ACDLabs 12.01 "C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(c(c3)F)O" EA7 InChI InChI 1.03 "InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1" EA7 InChIKey InChI 1.03 IIBALDWMKAODIG-SECBINFHSA-N EA7 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O" EA7 SMILES CACTVS 3.385 "C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O" EA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#C" EA7 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#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 EA7 "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" EA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7,8-dimethyl-5-prop-2-ynyl-7~{H}-pteridin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EA7 "Create component" 2017-12-17 RCSB EA7 "Initial release" 2018-01-10 RCSB EA7 "Other modification" 2018-02-16 RCSB #