data_8UC # _chem_comp.id 8UC _chem_comp.name "(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-26 _chem_comp.pdbx_modified_date 2018-06-01 _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 401.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8UC _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 5YG3 _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 8UC C2 C1 C 0 1 N N N 131.242 -12.277 97.573 2.730 0.902 -1.826 C2 8UC 1 8UC C3 C2 C 0 1 N N N 131.645 -13.547 97.874 1.979 -0.127 -1.374 C3 8UC 2 8UC C4 C3 C 0 1 N N S 131.536 -14.703 96.834 1.500 -0.218 0.049 C4 8UC 3 8UC C5 C4 C 0 1 Y N N 131.338 -14.173 95.428 1.739 1.101 0.730 C5 8UC 4 8UC C6 C5 C 0 1 Y N N 130.938 -12.783 95.171 2.536 2.110 0.142 C6 8UC 5 8UC N9 N1 N 0 1 N N N 132.468 -13.945 100.164 1.341 -2.000 -3.010 N9 8UC 6 8UC C10 C6 C 0 1 Y N N 131.455 -14.714 94.023 1.297 1.555 1.912 C10 8UC 7 8UC N12 N2 N 0 1 Y N N 130.805 -12.469 93.869 2.562 3.126 0.955 N12 8UC 8 8UC C13 C7 C 0 1 N N N 131.849 -16.080 93.478 0.413 0.808 2.877 C13 8UC 9 8UC C17 C8 C 0 1 Y N N 132.545 -16.652 97.728 -0.059 -1.949 0.452 C17 8UC 10 8UC C19 C9 C 0 1 Y N N 134.932 -16.483 96.292 -2.314 -0.440 0.007 C19 8UC 11 8UC C35 C10 C 0 1 Y N N 134.710 -17.535 97.203 -2.424 -1.784 0.349 C35 8UC 12 8UC C38 C11 C 0 1 N N N 131.179 -16.582 98.362 1.307 -2.546 0.640 C38 8UC 13 8UC C41 C12 C 0 1 Y N N 136.191 -16.359 95.491 -3.546 0.353 -0.228 C41 8UC 14 8UC F29 F1 F 0 1 N N N 133.259 -18.617 98.800 -1.406 -3.870 0.909 F29 8UC 15 8UC C18 C13 C 0 1 Y N N 133.506 -17.623 97.924 -1.299 -2.565 0.578 C18 8UC 16 8UC C14 C14 C 0 1 N N N 130.428 -15.682 97.324 2.261 -1.337 0.788 C14 8UC 17 8UC C30 C15 C 0 1 N N N 129.953 -16.549 96.143 2.462 -0.976 2.261 C30 8UC 18 8UC C15 C16 C 0 1 N N N 129.175 -15.065 97.989 3.604 -1.619 0.112 C15 8UC 19 8UC C46 C17 C 0 1 Y N N 137.462 -16.335 96.078 -4.810 -0.232 -0.111 C46 8UC 20 8UC C45 C18 C 0 1 Y N N 138.597 -16.228 95.256 -5.930 0.541 -0.338 C45 8UC 21 8UC N44 N3 N 0 1 Y N N 138.478 -16.140 93.906 -5.818 1.816 -0.661 N44 8UC 22 8UC C43 C19 C 0 1 Y N N 137.270 -16.160 93.305 -4.644 2.406 -0.782 C43 8UC 23 8UC C42 C20 C 0 1 Y N N 136.111 -16.274 94.090 -3.474 1.707 -0.567 C42 8UC 24 8UC C20 C21 C 0 1 Y N N 133.929 -15.523 96.119 -1.066 0.178 -0.120 C20 8UC 25 8UC C16 C22 C 0 1 Y N N 132.738 -15.617 96.857 0.054 -0.603 0.109 C16 8UC 26 8UC C8 C23 C 0 1 N N N 132.074 -13.757 99.067 1.623 -1.171 -2.286 C8 8UC 27 8UC N7 N4 N 0 1 N N N 131.313 -11.260 98.464 3.114 0.883 -3.144 N7 8UC 28 8UC N11 N5 N 0 1 Y N N 131.125 -13.676 93.215 1.788 2.805 2.081 N11 8UC 29 8UC O1 O1 O 0 1 N N N 130.726 -11.939 96.235 3.124 1.947 -1.072 O1 8UC 30 8UC H2 H2 H 0 1 N N N 132.937 -16.112 93.319 1.030 0.332 3.640 H2 8UC 31 8UC H3 H3 H 0 1 N N N 131.561 -16.859 94.199 -0.277 1.505 3.351 H3 8UC 32 8UC H4 H4 H 0 1 N N N 131.333 -16.256 92.523 -0.151 0.047 2.339 H4 8UC 33 8UC H5 H5 H 0 1 N N N 135.475 -18.283 97.349 -3.404 -2.229 0.437 H5 8UC 34 8UC H6 H6 H 0 1 N N N 131.216 -16.111 99.356 1.332 -3.160 1.540 H6 8UC 35 8UC H7 H7 H 0 1 N N N 130.718 -17.577 98.445 1.582 -3.142 -0.231 H7 8UC 36 8UC H8 H8 H 0 1 N N N 129.170 -17.241 96.487 1.501 -0.994 2.774 H8 8UC 37 8UC H9 H9 H 0 1 N N N 129.547 -15.901 95.352 3.135 -1.699 2.724 H9 8UC 38 8UC H10 H10 H 0 1 N N N 130.802 -17.124 95.746 2.895 0.022 2.335 H10 8UC 39 8UC H11 H11 H 0 1 N N N 129.482 -14.438 98.839 4.213 -0.715 0.122 H11 8UC 40 8UC H12 H12 H 0 1 N N N 128.636 -14.449 97.254 4.123 -2.412 0.650 H12 8UC 41 8UC H13 H13 H 0 1 N N N 128.516 -15.870 98.346 3.434 -1.931 -0.919 H13 8UC 42 8UC H14 H14 H 0 1 N N N 137.569 -16.398 97.151 -4.909 -1.275 0.154 H14 8UC 43 8UC H15 H15 H 0 1 N N N 139.579 -16.216 95.705 -6.910 0.098 -0.250 H15 8UC 44 8UC H16 H16 H 0 1 N N N 137.195 -16.089 92.230 -4.599 3.451 -1.049 H16 8UC 45 8UC H17 H17 H 0 1 N N N 135.144 -16.297 93.610 -2.517 2.197 -0.667 H17 8UC 46 8UC H18 H18 H 0 1 N N N 134.070 -14.712 95.420 -0.980 1.222 -0.385 H18 8UC 47 8UC H19 H19 H 0 1 N N N 130.987 -10.417 98.036 2.845 0.148 -3.717 H19 8UC 48 8UC H20 H20 H 0 1 N N N 130.743 -11.472 99.258 3.653 1.605 -3.502 H20 8UC 49 8UC H1 H1 H 0 1 N N N 131.110 -13.761 92.219 1.631 3.379 2.848 H1 8UC 50 # 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 8UC N11 N12 SING Y N 1 8UC N11 C10 SING Y N 2 8UC C43 N44 DOUB Y N 3 8UC C43 C42 SING Y N 4 8UC C13 C10 SING N N 5 8UC N12 C6 DOUB Y N 6 8UC N44 C45 SING Y N 7 8UC C10 C5 DOUB Y N 8 8UC C42 C41 DOUB Y N 9 8UC C6 C5 SING Y N 10 8UC C6 O1 SING N N 11 8UC C45 C46 DOUB Y N 12 8UC C5 C4 SING N N 13 8UC C41 C46 SING Y N 14 8UC C41 C19 SING N N 15 8UC C20 C19 DOUB Y N 16 8UC C20 C16 SING Y N 17 8UC C30 C14 SING N N 18 8UC O1 C2 SING N N 19 8UC C19 C35 SING Y N 20 8UC C4 C16 SING N N 21 8UC C4 C14 SING N N 22 8UC C4 C3 SING N N 23 8UC C16 C17 DOUB Y N 24 8UC C35 C18 DOUB Y N 25 8UC C14 C15 SING N N 26 8UC C14 C38 SING N N 27 8UC C2 C3 DOUB N N 28 8UC C2 N7 SING N N 29 8UC C17 C18 SING Y N 30 8UC C17 C38 SING N N 31 8UC C3 C8 SING N N 32 8UC C18 F29 SING N N 33 8UC C8 N9 TRIP N N 34 8UC C13 H2 SING N N 35 8UC C13 H3 SING N N 36 8UC C13 H4 SING N N 37 8UC C35 H5 SING N N 38 8UC C38 H6 SING N N 39 8UC C38 H7 SING N N 40 8UC C30 H8 SING N N 41 8UC C30 H9 SING N N 42 8UC C30 H10 SING N N 43 8UC C15 H11 SING N N 44 8UC C15 H12 SING N N 45 8UC C15 H13 SING N N 46 8UC C46 H14 SING N N 47 8UC C45 H15 SING N N 48 8UC C43 H16 SING N N 49 8UC C42 H17 SING N N 50 8UC C20 H18 SING N N 51 8UC N7 H19 SING N N 52 8UC N7 H20 SING N N 53 8UC N11 H1 SING N N 54 # 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 8UC InChI InChI 1.03 "InChI=1S/C23H20FN5O/c1-12-19-21(29-28-12)30-20(26)17(11-25)23(19)16-8-14(13-4-6-27-7-5-13)9-18(24)15(16)10-22(23,2)3/h4-9H,10,26H2,1-3H3,(H,28,29)/t23-/m1/s1" 8UC InChIKey InChI 1.03 QSHPRVNBDFMPTJ-HSZRJFAPSA-N 8UC SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N" 8UC SMILES CACTVS 3.385 "Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N" 8UC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N" 8UC SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N" # 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 8UC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8UC "Create component" 2017-09-26 RCSB 8UC "Initial release" 2018-06-06 RCSB #