data_5N3 # _chem_comp.id 5N3 _chem_comp.name "~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 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 2015-10-26 _chem_comp.pdbx_modified_date 2015-11-27 _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 381.819 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5N3 _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 5EDQ _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 5N3 C4 C1 C 0 1 Y N N -51.393 -1.117 -24.824 2.087 -1.582 -0.002 C4 5N3 1 5N3 C14 C2 C 0 1 Y N N -55.581 1.831 -25.195 3.474 3.344 0.004 C14 5N3 2 5N3 C5 C3 C 0 1 Y N N -52.107 -0.588 -25.902 0.923 -0.820 -0.002 C5 5N3 3 5N3 C7 C4 C 0 1 Y N N -53.525 0.488 -24.413 2.218 1.091 -0.005 C7 5N3 4 5N3 C9 C5 C 0 1 Y N N -54.663 1.415 -24.210 2.295 2.571 -0.005 C9 5N3 5 5N3 C10 C6 C 0 1 Y N N -54.971 2.074 -23.053 1.237 3.435 -0.012 C10 5N3 6 5N3 C3 C7 C 0 1 Y N N -51.809 -0.795 -23.534 3.310 -0.935 0.003 C3 5N3 7 5N3 C1 C8 C 0 1 N N N -50.031 -0.451 -21.825 4.963 -2.167 -1.398 C1 5N3 8 5N3 C2 C9 C 0 1 N N N -50.886 -1.493 -22.563 4.380 -2.000 0.007 C2 5N3 9 5N3 N6 N1 N 0 1 Y N N -53.155 0.198 -25.651 1.027 0.507 -0.003 N6 5N3 10 5N3 N8 N2 N 0 1 Y N N -52.864 -0.002 -23.366 3.343 0.386 0.003 N8 5N3 11 5N3 N11 N3 N 0 1 Y N N -56.048 2.835 -23.292 1.733 4.686 -0.009 N11 5N3 12 5N3 N13 N4 N 0 1 Y N N -56.408 2.665 -24.633 3.131 4.604 0.001 N13 5N3 13 5N3 N15 N5 N 0 1 N N N -51.704 -0.879 -27.196 -0.322 -1.431 -0.000 N15 5N3 14 5N3 C16 C10 C 0 1 Y N N -52.317 -0.373 -28.342 -1.483 -0.651 -0.000 C16 5N3 15 5N3 C17 C11 C 0 1 Y N N -52.625 1.025 -28.666 -2.859 -1.151 0.001 C17 5N3 16 5N3 C18 C12 C 0 1 Y N N -52.499 2.263 -28.005 -3.426 -2.429 0.003 C18 5N3 17 5N3 C19 C13 C 0 1 Y N N -52.910 3.419 -28.629 -4.784 -2.568 0.005 C19 5N3 18 5N3 C20 C14 C 0 1 Y N N -53.412 3.392 -29.935 -5.610 -1.451 0.004 C20 5N3 19 5N3 C21 C15 C 0 1 Y N N -53.581 2.176 -30.575 -5.075 -0.182 0.001 C21 5N3 20 5N3 C22 C16 C 0 1 Y N N -53.174 0.994 -29.964 -3.691 -0.016 0.000 C22 5N3 21 5N3 N23 N6 N 0 1 Y N N -53.186 -0.305 -30.376 -2.868 1.080 -0.002 N23 5N3 22 5N3 N25 N7 N 0 1 Y N N -52.648 -1.101 -29.370 -1.535 0.654 0.004 N25 5N3 23 5N3 CL CL1 CL 0 0 N N N -54.218 2.057 -32.177 -6.119 1.205 -0.000 CL 5N3 24 5N3 C27 C17 C 0 1 N N N -50.194 -2.025 -24.729 2.360 -3.065 -0.001 C27 5N3 25 5N3 O28 O1 O 0 1 N N N -50.065 -2.391 -23.340 3.729 -3.215 0.422 O28 5N3 26 5N3 C29 C18 C 0 1 N N N -51.703 -2.308 -21.556 5.488 -1.630 0.995 C29 5N3 27 5N3 H1 H1 H 0 1 N N N -55.596 1.516 -26.228 4.484 2.962 0.015 H1 5N3 28 5N3 H2 H2 H 0 1 N N N -54.442 1.996 -22.115 0.192 3.163 -0.020 H2 5N3 29 5N3 H3 H3 H 0 1 N N N -49.360 -0.961 -21.118 5.399 -1.223 -1.725 H3 5N3 30 5N3 H4 H4 H 0 1 N N N -49.434 0.116 -22.554 5.733 -2.938 -1.383 H4 5N3 31 5N3 H5 H5 H 0 1 N N N -50.688 0.238 -21.274 4.170 -2.459 -2.088 H5 5N3 32 5N3 H6 H6 H 0 1 N N N -56.513 3.421 -22.628 1.212 5.504 -0.012 H6 5N3 33 5N3 H7 H7 H 0 1 N N N -50.923 -1.492 -27.316 -0.387 -2.398 0.001 H7 5N3 34 5N3 H8 H8 H 0 1 N N N -52.081 2.305 -27.010 -2.792 -3.303 0.003 H8 5N3 35 5N3 H9 H9 H 0 1 N N N -52.844 4.360 -28.103 -5.221 -3.556 0.007 H9 5N3 36 5N3 H10 H10 H 0 1 N N N -53.666 4.313 -30.440 -6.683 -1.579 0.005 H10 5N3 37 5N3 H11 H11 H 0 1 N N N -53.526 -0.632 -31.258 -3.162 2.004 -0.003 H11 5N3 38 5N3 H12 H12 H 0 1 N N N -50.348 -2.923 -25.346 1.694 -3.569 0.699 H12 5N3 39 5N3 H13 H13 H 0 1 N N N -49.290 -1.498 -25.068 2.230 -3.472 -1.004 H13 5N3 40 5N3 H14 H14 H 0 1 N N N -51.023 -2.812 -20.854 5.067 -1.543 1.997 H14 5N3 41 5N3 H15 H15 H 0 1 N N N -52.373 -1.637 -20.999 6.254 -2.405 0.989 H15 5N3 42 5N3 H16 H16 H 0 1 N N N -52.300 -3.060 -22.092 5.932 -0.678 0.703 H16 5N3 43 # 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 5N3 CL C21 SING N N 1 5N3 C21 C22 DOUB Y N 2 5N3 C21 C20 SING Y N 3 5N3 N23 C22 SING Y N 4 5N3 N23 N25 SING Y N 5 5N3 C22 C17 SING Y N 6 5N3 C20 C19 DOUB Y N 7 5N3 N25 C16 DOUB Y N 8 5N3 C17 C16 SING Y N 9 5N3 C17 C18 DOUB Y N 10 5N3 C19 C18 SING Y N 11 5N3 C16 N15 SING N N 12 5N3 N15 C5 SING N N 13 5N3 C5 N6 DOUB Y N 14 5N3 C5 C4 SING Y N 15 5N3 N6 C7 SING Y N 16 5N3 C14 N13 DOUB Y N 17 5N3 C14 C9 SING Y N 18 5N3 C4 C27 SING N N 19 5N3 C4 C3 DOUB Y N 20 5N3 C27 O28 SING N N 21 5N3 N13 N11 SING Y N 22 5N3 C7 C9 SING N N 23 5N3 C7 N8 DOUB Y N 24 5N3 C9 C10 DOUB Y N 25 5N3 C3 N8 SING Y N 26 5N3 C3 C2 SING N N 27 5N3 O28 C2 SING N N 28 5N3 N11 C10 SING Y N 29 5N3 C2 C1 SING N N 30 5N3 C2 C29 SING N N 31 5N3 C14 H1 SING N N 32 5N3 C10 H2 SING N N 33 5N3 C1 H3 SING N N 34 5N3 C1 H4 SING N N 35 5N3 C1 H5 SING N N 36 5N3 N11 H6 SING N N 37 5N3 N15 H7 SING N N 38 5N3 C18 H8 SING N N 39 5N3 C19 H9 SING N N 40 5N3 C20 H10 SING N N 41 5N3 N23 H11 SING N N 42 5N3 C27 H12 SING N N 43 5N3 C27 H13 SING N N 44 5N3 C29 H14 SING N N 45 5N3 C29 H15 SING N N 46 5N3 C29 H16 SING N N 47 # 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 5N3 InChI InChI 1.03 "InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)" 5N3 InChIKey InChI 1.03 OWTUZFHMSVAQSQ-UHFFFAOYSA-N 5N3 SMILES_CANONICAL CACTVS 3.385 "CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(nc12)c5c[nH]nc5" 5N3 SMILES CACTVS 3.385 "CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(nc12)c5c[nH]nc5" 5N3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1(c2c(c(nc(n2)c3c[nH]nc3)Nc4c5cccc(c5[nH]n4)Cl)CO1)C" 5N3 SMILES "OpenEye OEToolkits" 2.0.4 "CC1(c2c(c(nc(n2)c3c[nH]nc3)Nc4c5cccc(c5[nH]n4)Cl)CO1)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 5N3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-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 5N3 "Create component" 2015-10-26 RCSB 5N3 "Initial release" 2015-12-02 RCSB #