data_FDH # _chem_comp.id FDH _chem_comp.name "5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 Cl N7 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 343.771 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDH _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 6GVH _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 FDH C4 C1 C 0 1 Y N N -15.879 147.726 28.844 -1.127 -1.806 0.206 C4 FDH 1 FDH C5 C2 C 0 1 Y N N -16.972 146.861 28.601 -1.401 -0.441 0.084 C5 FDH 2 FDH C6 C3 C 0 1 Y N N -18.127 147.374 29.230 -2.741 -0.031 -0.074 C6 FDH 3 FDH N1 N1 N 0 1 Y N N -15.877 148.851 29.542 -2.136 -2.660 0.168 N1 FDH 4 FDH C9 C4 C 0 1 Y N N -17.413 145.649 27.968 -0.593 0.780 0.078 C9 FDH 5 FDH C10 C5 C 0 1 N N N -20.565 146.543 29.371 -3.913 2.176 -0.341 C10 FDH 6 FDH C11 C6 C 0 1 N N N -21.359 145.472 28.626 -4.025 3.144 0.839 C11 FDH 7 FDH C12 C7 C 0 1 N N N -20.693 146.425 30.887 -3.785 2.971 -1.642 C12 FDH 8 FDH N3 N2 N 0 1 Y N N -18.218 148.500 29.954 -3.695 -0.959 -0.102 N3 FDH 9 FDH C14 C8 C 0 1 Y N N -16.689 144.635 27.144 0.881 0.857 0.215 C14 FDH 10 FDH C2 C9 C 0 1 Y N N -17.068 149.200 30.079 -3.387 -2.239 0.018 C2 FDH 11 FDH N7 N3 N 0 1 Y N N -19.142 146.507 28.965 -2.730 1.330 -0.168 N7 FDH 12 FDH N8 N4 N 0 1 Y N N -18.706 145.452 28.193 -1.413 1.792 -0.072 N8 FDH 13 FDH N13 N5 N 0 1 N N N -17.117 150.326 30.791 -4.406 -3.175 -0.016 N13 FDH 14 FDH CL CL1 CL 0 0 N N N -14.341 147.312 28.173 0.504 -2.369 0.396 CL15 FDH 15 FDH C16 C10 C 0 1 Y N N -15.822 145.045 26.129 1.692 -0.012 -0.506 C16 FDH 16 FDH C17 C11 C 0 1 Y N N -16.234 142.294 26.655 2.823 1.887 1.198 C17 FDH 17 FDH C18 C12 C 0 1 Y N N -16.887 143.265 27.397 1.454 1.808 1.065 C18 FDH 18 FDH C19 C13 C 0 1 Y N N -15.382 142.732 25.656 3.642 1.029 0.480 C19 FDH 19 FDH C20 C14 C 0 1 Y N N -15.164 144.066 25.380 3.077 0.071 -0.376 C20 FDH 20 FDH N21 N6 N 0 1 Y N N -14.257 144.170 24.324 4.114 -0.613 -0.934 N21 FDH 21 FDH C22 C15 C 0 1 Y N N -13.980 142.924 24.024 5.236 -0.127 -0.469 C22 FDH 22 FDH O23 O1 O 0 1 Y N N -14.618 141.985 24.781 4.983 0.873 0.394 O23 FDH 23 FDH N24 N7 N 0 1 N N N -13.163 142.471 23.083 6.492 -0.573 -0.812 N24 FDH 24 FDH H1 H1 H 0 1 N N N -20.977 147.521 29.080 -4.804 1.550 -0.384 H1 FDH 25 FDH H2 H2 H 0 1 N N N -22.413 145.512 28.939 -4.905 3.773 0.709 H2 FDH 26 FDH H3 H3 H 0 1 N N N -21.291 145.652 27.543 -4.116 2.577 1.765 H3 FDH 27 FDH H4 H4 H 0 1 N N N -20.945 144.480 28.859 -3.134 3.769 0.881 H4 FDH 28 FDH H5 H5 H 0 1 N N N -20.103 147.219 31.368 -3.705 2.282 -2.483 H5 FDH 29 FDH H6 H6 H 0 1 N N N -21.750 146.528 31.175 -4.665 3.601 -1.771 H6 FDH 30 FDH H7 H7 H 0 1 N N N -20.319 145.443 31.211 -2.893 3.597 -1.600 H7 FDH 31 FDH H8 H8 H 0 1 N N N -16.211 150.749 30.810 -4.200 -4.119 0.070 H8 FDH 32 FDH H9 H9 H 0 1 N N N -17.770 150.957 30.372 -5.326 -2.887 -0.125 H9 FDH 33 FDH H10 H10 H 0 1 N N N -15.664 146.094 25.928 1.251 -0.747 -1.163 H10 FDH 34 FDH H11 H11 H 0 1 N N N -16.383 141.242 26.848 3.259 2.624 1.856 H11 FDH 35 FDH H12 H12 H 0 1 N N N -17.561 142.964 28.185 0.820 2.484 1.619 H12 FDH 36 FDH H13 H13 H 0 1 N N N -12.755 143.243 22.595 6.591 -1.303 -1.444 H13 FDH 37 FDH H14 H14 H 0 1 N N N -12.440 141.923 23.505 7.277 -0.159 -0.422 H14 FDH 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 FDH N24 C22 SING N N 1 FDH C22 N21 DOUB Y N 2 FDH C22 O23 SING Y N 3 FDH N21 C20 SING Y N 4 FDH O23 C19 SING Y N 5 FDH C20 C19 DOUB Y N 6 FDH C20 C16 SING Y N 7 FDH C19 C17 SING Y N 8 FDH C16 C14 DOUB Y N 9 FDH C17 C18 DOUB Y N 10 FDH C14 C18 SING Y N 11 FDH C14 C9 SING N N 12 FDH C9 N8 DOUB Y N 13 FDH C9 C5 SING Y N 14 FDH CL C4 SING N N 15 FDH N8 N7 SING Y N 16 FDH C5 C4 DOUB Y N 17 FDH C5 C6 SING Y N 18 FDH C11 C10 SING N N 19 FDH C4 N1 SING Y N 20 FDH N7 C6 SING Y N 21 FDH N7 C10 SING N N 22 FDH C6 N3 DOUB Y N 23 FDH C10 C12 SING N N 24 FDH N1 C2 DOUB Y N 25 FDH N3 C2 SING Y N 26 FDH C2 N13 SING N N 27 FDH C10 H1 SING N N 28 FDH C11 H2 SING N N 29 FDH C11 H3 SING N N 30 FDH C11 H4 SING N N 31 FDH C12 H5 SING N N 32 FDH C12 H6 SING N N 33 FDH C12 H7 SING N N 34 FDH N13 H8 SING N N 35 FDH N13 H9 SING N N 36 FDH C16 H10 SING N N 37 FDH C17 H11 SING N N 38 FDH C18 H12 SING N N 39 FDH N24 H13 SING N N 40 FDH N24 H14 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 FDH InChI InChI 1.03 "InChI=1S/C15H14ClN7O/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)(H2,17,20,21)" FDH InChIKey InChI 1.03 YDFGZXSSYDSJRM-UHFFFAOYSA-N FDH SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(Cl)nc(N)nc14" FDH SMILES CACTVS 3.385 "CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(Cl)nc(N)nc14" FDH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(nc(n2)N)Cl" FDH SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(nc(n2)N)Cl" # _pdbx_chem_comp_identifier.comp_id FDH _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 "5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-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 FDH "Create component" 2018-06-21 RCSB FDH "Initial release" 2019-10-02 RCSB ##