data_6EB # _chem_comp.id 6EB _chem_comp.name "8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-22 _chem_comp.pdbx_modified_date 2016-07-22 _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 353.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5IVF _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 6EB C10 C1 C 0 1 Y N N -24.533 21.137 6.672 -0.125 0.743 -0.002 C10 6EB 1 6EB C13 C2 C 0 1 N N N -26.637 24.129 6.433 -3.612 -0.433 -0.010 C13 6EB 2 6EB C15 C3 C 0 1 N N N -28.970 24.820 6.708 -6.087 -0.775 -0.027 C15 6EB 3 6EB C20 C4 C 0 1 Y N N -23.729 19.066 7.556 0.749 2.885 -0.044 C20 6EB 4 6EB C22 C5 C 0 1 Y N N -23.568 18.645 6.172 2.046 2.324 -0.017 C22 6EB 5 6EB C24 C6 C 0 1 Y N N -22.924 17.040 4.563 4.424 2.469 0.006 C24 6EB 6 6EB C01 C7 C 0 1 N N N -24.103 23.043 0.740 5.368 -4.248 -0.413 C01 6EB 7 6EB N02 N1 N 0 1 Y N N -23.925 21.689 1.264 4.476 -3.126 -0.108 N02 6EB 8 6EB C03 C8 C 0 1 Y N N -23.653 20.534 0.538 3.242 -3.210 0.451 C03 6EB 9 6EB N04 N2 N 0 1 Y N N -23.560 19.469 1.361 2.750 -2.009 0.571 N04 6EB 10 6EB C05 C9 C 0 1 Y N N -23.878 19.935 2.640 3.643 -1.114 0.098 C05 6EB 11 6EB C06 C10 C 0 1 Y N N -24.012 21.305 2.581 4.736 -1.805 -0.328 C06 6EB 12 6EB C07 C11 C 0 1 Y N N -23.730 19.091 3.780 3.468 0.354 0.056 C07 6EB 13 6EB C08 C12 C 0 1 Y N N -23.878 19.543 5.133 2.171 0.914 0.023 C08 6EB 14 6EB N09 N3 N 0 1 Y N N -24.376 20.806 5.373 1.061 0.169 0.029 N09 6EB 15 6EB O11 O1 O 0 1 N N N -25.020 22.352 7.037 -1.226 -0.045 0.005 O11 6EB 16 6EB C12 C13 C 0 1 N N N -25.578 23.112 5.973 -2.495 0.613 -0.023 C12 6EB 17 6EB C14 C14 C 0 1 N N N -27.881 23.884 6.335 -4.970 0.271 -0.041 C14 6EB 18 6EB F16 F1 F 0 1 N N N -28.684 25.529 7.788 -5.965 -1.602 -1.149 F16 6EB 19 6EB F17 F2 F 0 1 N N N -30.122 24.186 6.937 -5.988 -1.547 1.135 F17 6EB 20 6EB F18 F3 F 0 1 N N N -29.229 25.704 5.750 -7.328 -0.131 -0.055 F18 6EB 21 6EB N19 N4 N 0 1 Y N N -24.226 20.319 7.756 -0.287 2.062 -0.036 N19 6EB 22 6EB O21 O2 O 0 1 N N N -23.455 18.366 8.503 0.572 4.226 -0.078 O21 6EB 23 6EB C23 C15 C 0 1 Y N N -23.071 17.376 5.884 3.213 3.101 -0.023 C23 6EB 24 6EB N25 N5 N 0 1 Y N N -23.228 17.868 3.506 4.524 1.150 0.038 N25 6EB 25 6EB H1 H1 H 0 1 N N N -26.441 24.320 7.499 -3.517 -1.077 -0.884 H1 6EB 26 6EB H2 H2 H 0 1 N N N -22.543 16.056 4.335 5.325 3.063 0.001 H2 6EB 27 6EB H3 H3 H 0 1 N N N -24.306 23.734 1.571 6.003 -4.452 0.448 H3 6EB 28 6EB H4 H4 H 0 1 N N N -23.187 23.357 0.218 4.773 -5.132 -0.644 H4 6EB 29 6EB H5 H5 H 0 1 N N N -24.949 23.056 0.037 5.990 -3.995 -1.272 H5 6EB 30 6EB H6 H6 H 0 1 N N N -23.533 20.495 -0.535 2.748 -4.123 0.747 H6 6EB 31 6EB H7 H7 H 0 1 N N N -24.160 21.964 3.424 5.635 -1.387 -0.758 H7 6EB 32 6EB H8 H8 H 0 1 N N N -26.048 22.419 5.260 -2.572 1.215 -0.929 H8 6EB 33 6EB H9 H9 H 0 1 N N N -24.765 23.658 5.472 -2.590 1.257 0.850 H9 6EB 34 6EB H10 H10 H 0 1 N N N -28.049 23.648 5.274 -5.065 0.915 0.833 H10 6EB 35 6EB H12 H12 H 0 1 N N N -22.811 16.683 6.671 3.156 4.179 -0.049 H12 6EB 36 6EB H13 H13 H 0 1 N N N -26.455 25.048 5.856 -3.535 -1.035 0.896 H13 6EB 37 6EB H14 H14 H 0 1 N N N -28.050 22.983 6.942 -5.047 0.873 -0.946 H14 6EB 38 6EB H11 H11 H 0 1 N N N -23.643 18.834 9.308 0.511 4.637 0.796 H11 6EB 39 # 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 6EB C03 N02 SING Y N 1 6EB C03 N04 DOUB Y N 2 6EB C01 N02 SING N N 3 6EB N02 C06 SING Y N 4 6EB N04 C05 SING Y N 5 6EB C06 C05 DOUB Y N 6 6EB C05 C07 SING N N 7 6EB N25 C07 SING Y N 8 6EB N25 C24 DOUB Y N 9 6EB C07 C08 DOUB Y N 10 6EB C24 C23 SING Y N 11 6EB C08 N09 SING Y N 12 6EB C08 C22 SING Y N 13 6EB N09 C10 DOUB Y N 14 6EB F18 C15 SING N N 15 6EB C23 C22 DOUB Y N 16 6EB C12 C13 SING N N 17 6EB C12 O11 SING N N 18 6EB C22 C20 SING Y N 19 6EB C14 C13 SING N N 20 6EB C14 C15 SING N N 21 6EB C10 O11 SING N N 22 6EB C10 N19 SING Y N 23 6EB C15 F17 SING N N 24 6EB C15 F16 SING N N 25 6EB C20 N19 DOUB Y N 26 6EB C20 O21 SING N N 27 6EB C13 H1 SING N N 28 6EB C24 H2 SING N N 29 6EB C01 H3 SING N N 30 6EB C01 H4 SING N N 31 6EB C01 H5 SING N N 32 6EB C03 H6 SING N N 33 6EB C06 H7 SING N N 34 6EB C12 H8 SING N N 35 6EB C12 H9 SING N N 36 6EB C14 H10 SING N N 37 6EB C23 H12 SING N N 38 6EB C13 H13 SING N N 39 6EB C14 H14 SING N N 40 6EB O21 H11 SING N N 41 # 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 6EB SMILES ACDLabs 12.01 "c3(OCCCC(F)(F)F)nc(O)c2c(c(c1ncn(C)c1)ncc2)n3" 6EB InChI InChI 1.03 "InChI=1S/C15H14F3N5O2/c1-23-7-10(20-8-23)12-11-9(3-5-19-12)13(24)22-14(21-11)25-6-2-4-15(16,17)18/h3,5,7-8H,2,4,6H2,1H3,(H,21,22,24)" 6EB InChIKey InChI 1.03 GVIVKUKLHYWHES-UHFFFAOYSA-N 6EB SMILES_CANONICAL CACTVS 3.385 "Cn1cnc(c1)c2nccc3c(O)nc(OCCCC(F)(F)F)nc23" 6EB SMILES CACTVS 3.385 "Cn1cnc(c1)c2nccc3c(O)nc(OCCCC(F)(F)F)nc23" 6EB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1cc(nc1)c2c3c(ccn2)c(nc(n3)OCCCC(F)(F)F)O" 6EB SMILES "OpenEye OEToolkits" 2.0.4 "Cn1cc(nc1)c2c3c(ccn2)c(nc(n3)OCCCC(F)(F)F)O" # 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 6EB "SYSTEMATIC NAME" ACDLabs 12.01 "8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol" 6EB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "8-(1-methylimidazol-4-yl)-2-[4,4,4-tris(fluoranyl)butoxy]pyrido[3,4-d]pyrimidin-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6EB "Create component" 2016-03-22 RCSB 6EB "Initial release" 2016-07-27 RCSB #