data_FCZ # _chem_comp.id FCZ _chem_comp.name "5-(6-azanyl-4-methyl-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 "C16 H17 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 323.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FCZ _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 6GVG _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 FCZ C4 C1 C 0 1 Y N N -15.791 146.364 26.773 -1.730 -0.186 -0.486 C4 FCZ 1 FCZ C5 C2 C 0 1 Y N N -15.373 144.013 26.540 -3.687 0.851 0.489 C5 FCZ 2 FCZ C6 C3 C 0 1 Y N N -15.169 145.305 26.107 -3.115 -0.119 -0.349 C6 FCZ 3 FCZ C8 C4 C 0 1 Y N N -14.054 144.007 24.833 -5.271 -0.351 -0.419 C8 FCZ 4 FCZ C10 C5 C 0 1 Y N N -17.295 147.153 28.616 0.548 0.640 0.076 C10 FCZ 5 FCZ C14 C6 C 0 1 Y N N -17.984 148.952 29.782 2.705 -0.156 -0.048 C14 FCZ 6 FCZ C15 C7 C 0 1 Y N N -16.825 148.357 29.234 1.367 -0.574 0.116 C15 FCZ 7 FCZ C1 C8 C 0 1 Y N N -16.172 143.696 27.616 -2.876 1.739 1.179 C1 FCZ 8 FCZ C2 C9 C 0 1 Y N N -16.788 144.744 28.276 -1.507 1.674 1.039 C2 FCZ 9 FCZ C3 C10 C 0 1 Y N N -16.605 146.069 27.867 -0.926 0.709 0.211 C3 FCZ 10 FCZ N7 N1 N 0 1 Y N N -14.313 145.283 25.002 -4.146 -0.831 -0.882 N7 FCZ 11 FCZ O9 O1 O 0 1 Y N N -14.656 143.164 25.723 -5.027 0.670 0.421 O9 FCZ 12 FCZ N11 N2 N 0 1 N N N -13.282 143.439 23.909 -6.523 -0.825 -0.740 N11 FCZ 13 FCZ N12 N3 N 0 1 Y N N -19.026 148.132 29.487 2.682 1.201 -0.175 N12 FCZ 14 FCZ N13 N4 N 0 1 Y N N -18.606 147.032 28.774 1.361 1.654 -0.096 N13 FCZ 15 FCZ C16 C11 C 0 1 Y N N -15.654 149.127 29.478 1.104 -1.936 0.270 C16 FCZ 16 FCZ N17 N5 N 0 1 Y N N -15.690 150.287 30.158 2.119 -2.782 0.257 N17 FCZ 17 FCZ C18 C12 C 0 1 Y N N -16.878 150.734 30.624 3.368 -2.355 0.101 C18 FCZ 18 FCZ N19 N6 N 0 1 Y N N -18.057 150.107 30.466 3.665 -1.076 -0.048 N19 FCZ 19 FCZ C20 C13 C 0 1 N N N -20.466 148.255 29.809 3.858 2.054 -0.363 C20 FCZ 20 FCZ C21 C14 C 0 1 N N N -20.668 148.276 31.322 3.730 2.815 -1.684 C21 FCZ 21 FCZ C22 C15 C 0 1 N N N -21.249 147.126 29.146 3.956 3.051 0.793 C22 FCZ 22 FCZ C23 C16 C 0 1 N N N -14.302 148.696 28.992 -0.308 -2.431 0.448 C23 FCZ 23 FCZ N24 N7 N 0 1 N N N -16.886 151.885 31.295 4.393 -3.284 0.095 N24 FCZ 24 FCZ H1 H1 H 0 1 N N N -15.646 147.384 26.449 -1.283 -0.933 -1.125 H1 FCZ 25 FCZ H2 H2 H 0 1 N N N -16.312 142.673 27.931 -3.317 2.484 1.823 H2 FCZ 26 FCZ H3 H3 H 0 1 N N N -17.423 144.535 29.124 -0.878 2.368 1.578 H3 FCZ 27 FCZ H4 H4 H 0 1 N N N -12.895 144.146 23.317 -6.616 -1.570 -1.354 H4 FCZ 28 FCZ H5 H5 H 0 1 N N N -12.542 142.937 24.356 -7.312 -0.414 -0.353 H5 FCZ 29 FCZ H6 H6 H 0 1 N N N -20.835 149.209 29.404 4.755 1.435 -0.387 H6 FCZ 30 FCZ H7 H7 H 0 1 N N N -20.088 149.102 31.758 2.833 3.434 -1.661 H7 FCZ 31 FCZ H8 H8 H 0 1 N N N -21.735 148.418 31.547 4.605 3.449 -1.824 H8 FCZ 32 FCZ H9 H9 H 0 1 N N N -20.327 147.322 31.751 3.660 2.105 -2.508 H9 FCZ 33 FCZ H10 H10 H 0 1 N N N -22.317 147.226 29.391 4.048 2.508 1.734 H10 FCZ 34 FCZ H11 H11 H 0 1 N N N -21.117 147.180 28.055 4.832 3.685 0.653 H11 FCZ 35 FCZ H12 H12 H 0 1 N N N -20.878 146.158 29.513 3.059 3.670 0.816 H12 FCZ 36 FCZ H13 H13 H 0 1 N N N -13.549 149.440 29.293 -0.774 -2.558 -0.529 H13 FCZ 37 FCZ H14 H14 H 0 1 N N N -14.049 147.720 29.431 -0.294 -3.387 0.971 H14 FCZ 38 FCZ H15 H15 H 0 1 N N N -14.316 148.612 27.895 -0.877 -1.707 1.031 H15 FCZ 39 FCZ H16 H16 H 0 1 N N N -15.956 152.249 31.345 4.194 -4.227 0.203 H16 FCZ 40 FCZ H17 H17 H 0 1 N N N -17.475 152.541 30.824 5.312 -2.992 -0.018 H17 FCZ 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 FCZ N11 C8 SING N N 1 FCZ C8 N7 DOUB Y N 2 FCZ C8 O9 SING Y N 3 FCZ N7 C6 SING Y N 4 FCZ O9 C5 SING Y N 5 FCZ C6 C5 DOUB Y N 6 FCZ C6 C4 SING Y N 7 FCZ C5 C1 SING Y N 8 FCZ C4 C3 DOUB Y N 9 FCZ C1 C2 DOUB Y N 10 FCZ C3 C2 SING Y N 11 FCZ C3 C10 SING N N 12 FCZ C10 N13 DOUB Y N 13 FCZ C10 C15 SING Y N 14 FCZ N13 N12 SING Y N 15 FCZ C23 C16 SING N N 16 FCZ C22 C20 SING N N 17 FCZ C15 C16 DOUB Y N 18 FCZ C15 C14 SING Y N 19 FCZ C16 N17 SING Y N 20 FCZ N12 C14 SING Y N 21 FCZ N12 C20 SING N N 22 FCZ C14 N19 DOUB Y N 23 FCZ C20 C21 SING N N 24 FCZ N17 C18 DOUB Y N 25 FCZ N19 C18 SING Y N 26 FCZ C18 N24 SING N N 27 FCZ C4 H1 SING N N 28 FCZ C1 H2 SING N N 29 FCZ C2 H3 SING N N 30 FCZ N11 H4 SING N N 31 FCZ N11 H5 SING N N 32 FCZ C20 H6 SING N N 33 FCZ C21 H7 SING N N 34 FCZ C21 H8 SING N N 35 FCZ C21 H9 SING N N 36 FCZ C22 H10 SING N N 37 FCZ C22 H11 SING N N 38 FCZ C22 H12 SING N N 39 FCZ C23 H13 SING N N 40 FCZ C23 H14 SING N N 41 FCZ C23 H15 SING N N 42 FCZ N24 H16 SING N N 43 FCZ N24 H17 SING N N 44 # # 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 FCZ InChI InChI 1.03 "InChI=1S/C16H17N7O/c1-7(2)23-14-12(8(3)19-15(17)21-14)13(22-23)9-4-5-11-10(6-9)20-16(18)24-11/h4-7H,1-3H3,(H2,18,20)(H2,17,19,21)" FCZ InChIKey InChI 1.03 LGAJJTHJWVAHRF-UHFFFAOYSA-N FCZ SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(C)nc(N)nc14" FCZ SMILES CACTVS 3.385 "CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(C)nc(N)nc14" FCZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nn(c2nc(n1)N)C(C)C)c3ccc4c(c3)nc(o4)N" FCZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nn(c2nc(n1)N)C(C)C)c3ccc4c(c3)nc(o4)N" # _pdbx_chem_comp_identifier.comp_id FCZ _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-methyl-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 FCZ "Create component" 2018-06-21 RCSB FCZ "Initial release" 2019-10-02 RCSB ##