data_FDW # _chem_comp.id FDW _chem_comp.name "3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-21 _chem_comp.pdbx_modified_date 2019-09-27 _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 324.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDW _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 6GVI _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 FDW C8 C1 C 0 1 N N N -20.541 147.686 29.756 3.843 2.070 0.371 C8 FDW 1 FDW N2 N1 N 0 1 Y N N -19.078 147.744 29.494 2.670 1.215 0.174 N2 FDW 2 FDW C9 C2 C 0 1 Y N N -16.498 146.011 27.880 -0.934 0.707 -0.223 C9 FDW 3 FDW C10 C3 C 0 1 Y N N -16.846 148.128 29.359 1.364 -0.563 -0.123 C10 FDW 4 FDW C11 C4 C 0 1 Y N N -18.080 148.647 29.912 2.696 -0.142 0.048 C11 FDW 5 FDW N3 N2 N 0 1 Y N N -18.541 146.772 28.711 1.348 1.665 0.091 N3 FDW 6 FDW C13 C5 C 0 1 N N N -21.271 148.342 28.595 3.949 3.066 -0.786 C13 FDW 7 FDW C14 C6 C 0 1 N N N -20.944 148.223 31.161 3.703 2.833 1.690 C14 FDW 8 FDW C15 C7 C 0 1 Y N N -15.706 148.842 29.654 1.105 -1.935 -0.279 C15 FDW 9 FDW N4 N3 N 0 1 Y N N -18.227 149.786 30.685 3.662 -1.060 0.057 N4 FDW 10 FDW C1 C8 C 0 1 Y N N -17.212 146.974 28.639 0.541 0.646 -0.087 C1 FDW 11 FDW C19 C9 C 0 1 Y N N -17.022 150.389 30.906 3.374 -2.342 -0.092 C19 FDW 12 FDW N6 N4 N 0 1 Y N N -15.751 149.995 30.417 2.131 -2.779 -0.257 N6 FDW 13 FDW N7 N5 N 0 1 N N N -14.519 148.421 29.197 -0.185 -2.396 -0.450 N7 FDW 14 FDW N8 N6 N 0 1 N N N -17.076 151.511 31.702 4.407 -3.263 -0.077 N8 FDW 15 FDW C27 C10 C 0 1 Y N N -15.599 146.343 26.895 -1.734 -0.191 0.474 C27 FDW 16 FDW C28 C11 C 0 1 Y N N -15.114 145.236 26.199 -3.120 -0.123 0.345 C28 FDW 17 FDW C29 C12 C 0 1 Y N N -15.503 143.900 26.553 -3.697 0.850 -0.485 C29 FDW 18 FDW C30 C13 C 0 1 Y N N -16.331 143.587 27.569 -2.889 1.741 -1.176 C30 FDW 19 FDW C31 C14 C 0 1 Y N N -16.813 144.683 28.246 -1.519 1.673 -1.048 C31 FDW 20 FDW O43 O1 O 0 1 Y N N -14.927 142.993 25.732 -5.036 0.671 -0.408 O43 FDW 21 FDW C44 C15 C 0 1 Y N N -14.168 143.799 24.875 -5.276 -0.357 0.424 C44 FDW 22 FDW N9 N7 N 0 1 Y N N -14.237 145.149 25.113 -4.148 -0.839 0.880 N9 FDW 23 FDW N10 N8 N 0 1 N N N -13.455 143.127 23.910 -6.525 -0.833 0.751 N10 FDW 24 FDW H1 H1 H 0 1 N N N -20.825 146.623 29.743 4.741 1.453 0.402 H1 FDW 25 FDW H2 H2 H 0 1 N N N -22.355 148.306 28.776 3.051 3.683 -0.817 H2 FDW 26 FDW H3 H3 H 0 1 N N N -20.949 149.390 28.505 4.822 3.702 -0.639 H3 FDW 27 FDW H4 H4 H 0 1 N N N -21.037 147.805 27.664 4.049 2.523 -1.725 H4 FDW 28 FDW H5 H5 H 0 1 N N N -20.369 147.694 31.935 3.628 2.123 2.514 H5 FDW 29 FDW H6 H6 H 0 1 N N N -20.729 149.300 31.217 4.576 3.469 1.836 H6 FDW 30 FDW H7 H7 H 0 1 N N N -22.019 148.054 31.323 2.805 3.450 1.659 H7 FDW 31 FDW H8 H8 H 0 1 N N N -13.803 149.050 29.500 -0.892 -1.779 -0.697 H8 FDW 32 FDW H9 H9 H 0 1 N N N -14.331 147.505 29.552 -0.386 -3.336 -0.323 H9 FDW 33 FDW H10 H10 H 0 1 N N N -16.156 151.887 31.812 5.322 -2.963 0.042 H10 FDW 34 FDW H11 H11 H 0 1 N N N -17.667 152.195 31.274 4.216 -4.207 -0.185 H11 FDW 35 FDW H12 H12 H 0 1 N N N -15.299 147.358 26.682 -1.283 -0.937 1.111 H12 FDW 36 FDW H13 H13 H 0 1 N N N -16.592 142.571 27.827 -3.335 2.489 -1.815 H13 FDW 37 FDW H14 H14 H 0 1 N N N -17.461 144.521 29.095 -0.894 2.371 -1.584 H14 FDW 38 FDW H15 H15 H 0 1 N N N -12.948 143.784 23.352 -6.615 -1.581 1.362 H15 FDW 39 FDW H16 H16 H 0 1 N N N -12.814 142.497 24.348 -7.316 -0.420 0.370 H16 FDW 40 # # 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 FDW N10 C44 SING N N 1 FDW C44 N9 DOUB Y N 2 FDW C44 O43 SING Y N 3 FDW N9 C28 SING Y N 4 FDW O43 C29 SING Y N 5 FDW C28 C29 DOUB Y N 6 FDW C28 C27 SING Y N 7 FDW C29 C30 SING Y N 8 FDW C27 C9 DOUB Y N 9 FDW C30 C31 DOUB Y N 10 FDW C9 C31 SING Y N 11 FDW C9 C1 SING N N 12 FDW C13 C8 SING N N 13 FDW C1 N3 DOUB Y N 14 FDW C1 C10 SING Y N 15 FDW N3 N2 SING Y N 16 FDW N7 C15 SING N N 17 FDW C10 C15 DOUB Y N 18 FDW C10 C11 SING Y N 19 FDW N2 C8 SING N N 20 FDW N2 C11 SING Y N 21 FDW C15 N6 SING Y N 22 FDW C8 C14 SING N N 23 FDW C11 N4 DOUB Y N 24 FDW N6 C19 DOUB Y N 25 FDW N4 C19 SING Y N 26 FDW C19 N8 SING N N 27 FDW C8 H1 SING N N 28 FDW C13 H2 SING N N 29 FDW C13 H3 SING N N 30 FDW C13 H4 SING N N 31 FDW C14 H5 SING N N 32 FDW C14 H6 SING N N 33 FDW C14 H7 SING N N 34 FDW N7 H8 SING N N 35 FDW N7 H9 SING N N 36 FDW N8 H10 SING N N 37 FDW N8 H11 SING N N 38 FDW C27 H12 SING N N 39 FDW C30 H13 SING N N 40 FDW C31 H14 SING N N 41 FDW N10 H15 SING N N 42 FDW N10 H16 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 FDW InChI InChI 1.03 "InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)" FDW InChIKey InChI 1.03 HGZOUPKZPOAOOQ-UHFFFAOYSA-N FDW SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)nc(N)nc14" FDW SMILES CACTVS 3.385 "CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)nc(N)nc14" FDW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(nc(n2)N)N" FDW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(nc(n2)N)N" # _pdbx_chem_comp_identifier.comp_id FDW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FDW "Create component" 2018-06-21 RCSB FDW "Initial release" 2019-10-02 RCSB ##