data_76C # _chem_comp.id 76C _chem_comp.name "2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 Cl F N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-07 _chem_comp.pdbx_modified_date 2016-12-22 _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 465.871 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 76C _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 5T7F _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 76C C10 C1 C 0 1 N N N -8.736 27.920 140.715 3.419 -3.154 0.487 C10 76C 1 76C C13 C2 C 0 1 N N N -13.511 29.005 141.917 0.932 0.004 -2.545 C13 76C 2 76C C17 C3 C 0 1 Y N N -11.775 31.835 145.866 -3.207 -1.091 -0.046 C17 76C 3 76C C20 C4 C 0 1 Y N N -11.486 32.322 147.159 -4.512 -1.467 0.270 C20 76C 4 76C C21 C5 C 0 1 Y N N -10.553 31.660 147.967 -4.859 -2.801 0.247 C21 76C 5 76C C22 C6 C 0 1 Y N N -9.902 30.522 147.509 -3.922 -3.769 -0.088 C22 76C 6 76C C26 C7 C 0 1 Y N N -13.823 32.422 142.776 -1.030 1.898 -0.367 C26 76C 7 76C C01 C8 C 0 1 Y N N -10.070 29.993 140.904 3.003 -0.826 -0.235 C01 76C 8 76C C02 C9 C 0 1 Y N N -8.935 29.316 140.449 3.876 -1.817 0.258 C02 76C 9 76C C03 C10 C 0 1 Y N N -7.994 30.045 139.723 5.212 -1.452 0.521 C03 76C 10 76C N04 N1 N 0 1 Y N N -8.171 31.358 139.467 5.591 -0.199 0.295 N04 76C 11 76C C05 C11 C 0 1 Y N N -9.284 31.953 139.932 4.735 0.700 -0.170 C05 76C 12 76C N06 N2 N 0 1 Y N N -10.232 31.310 140.638 3.472 0.400 -0.437 N06 76C 13 76C N07 N3 N 0 1 N N N -6.835 29.451 139.232 6.111 -2.380 1.006 N07 76C 14 76C N08 N4 N 0 1 N N N -9.467 33.297 139.670 5.176 1.990 -0.390 N08 76C 15 76C N09 N5 N 0 1 N N N -11.048 29.312 141.637 1.684 -1.127 -0.511 N09 76C 16 76C N11 N6 N 0 1 N N N -8.572 26.791 140.930 3.056 -4.216 0.668 N11 76C 17 76C C12 C12 C 0 1 N N S -12.315 29.948 141.981 0.788 -0.089 -1.024 C12 76C 18 76C C14 C13 C 0 1 N N N -12.173 30.671 143.338 -0.636 -0.437 -0.674 C14 76C 19 76C N15 N7 N 0 1 N N N -12.893 31.812 143.669 -1.490 0.575 -0.359 N15 76C 20 76C C16 C14 C 0 1 N N N -12.746 32.453 144.917 -2.778 0.314 -0.038 C16 76C 21 76C C18 C15 C 0 1 Y N N -11.113 30.684 145.414 -2.249 -2.075 -0.382 C18 76C 22 76C N19 N8 N 0 1 N N N -11.328 30.124 144.153 -0.985 -1.687 -0.685 N19 76C 23 76C C23 C16 C 0 1 Y N N -10.184 30.037 146.238 -2.628 -3.419 -0.403 C23 76C 24 76C CL2 CL1 CL 0 0 N N N -12.204 33.723 147.880 -5.691 -0.263 0.690 CL2 76C 25 76C O25 O1 O 0 1 N N N -13.375 33.462 145.221 -3.553 1.209 0.246 O25 76C 26 76C C27 C17 C 0 1 Y N N -13.363 33.350 141.843 -1.123 2.669 -1.518 C27 76C 27 76C N28 N9 N 0 1 Y N N -14.146 33.991 140.947 -0.697 3.917 -1.529 N28 76C 28 76C C29 C18 C 0 1 Y N N -15.460 33.692 140.986 -0.170 4.481 -0.460 C29 76C 29 76C C30 C19 C 0 1 Y N N -16.014 32.787 141.874 -0.044 3.777 0.726 C30 76C 30 76C C31 C20 C 0 1 Y N N -15.199 32.128 142.796 -0.479 2.461 0.781 C31 76C 31 76C C32 C21 C 0 1 N N N -15.816 31.150 143.753 -0.364 1.662 2.054 C32 76C 32 76C F33 F1 F 0 1 N N N -17.333 32.555 141.837 0.498 4.364 1.815 F33 76C 33 76C H1 H1 H 0 1 N N N -14.426 29.553 142.188 1.936 0.346 -2.794 H1 76C 34 76C H2 H2 H 0 1 N N N -13.610 28.608 140.896 0.762 -0.978 -2.986 H2 76C 35 76C H3 H3 H 0 1 N N N -13.360 28.173 142.621 0.199 0.710 -2.936 H3 76C 36 76C H4 H4 H 0 1 N N N -10.338 32.038 148.956 -5.869 -3.096 0.491 H4 76C 37 76C H5 H5 H 0 1 N N N -9.182 30.018 148.136 -4.211 -4.809 -0.101 H5 76C 38 76C H6 H6 H 0 1 N N N -6.292 30.133 138.742 5.825 -3.293 1.169 H6 76C 39 76C H7 H7 H 0 1 N N N -6.300 29.084 139.993 7.028 -2.120 1.184 H7 76C 40 76C H8 H8 H 0 1 N N N -8.692 33.642 139.140 6.098 2.226 -0.204 H8 76C 41 76C H9 H9 H 0 1 N N N -10.310 33.423 139.148 4.563 2.660 -0.730 H9 76C 42 76C H10 H10 H 0 1 N N N -11.276 28.492 141.112 1.352 -2.027 -0.365 H10 76C 43 76C H11 H11 H 0 1 N N N -12.498 30.733 141.233 1.048 0.870 -0.576 H11 76C 44 76C H12 H12 H 0 1 N N N -9.681 29.150 145.881 -1.906 -4.181 -0.657 H12 76C 45 76C H13 H13 H 0 1 N N N -12.306 33.572 141.836 -1.549 2.242 -2.414 H13 76C 46 76C H14 H14 H 0 1 N N N -16.117 34.186 140.285 0.167 5.505 -0.510 H14 76C 47 76C H15 H15 H 0 1 N N N -15.813 30.146 143.304 0.595 1.145 2.073 H15 76C 48 76C H16 H16 H 0 1 N N N -15.236 31.136 144.687 -0.432 2.332 2.911 H16 76C 49 76C H17 H17 H 0 1 N N N -16.851 31.452 143.969 -1.171 0.932 2.099 H17 76C 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 76C N07 C03 SING N N 1 76C N04 C03 DOUB Y N 2 76C N04 C05 SING Y N 3 76C N08 C05 SING N N 4 76C C03 C02 SING Y N 5 76C C05 N06 DOUB Y N 6 76C C02 C10 SING N N 7 76C C02 C01 DOUB Y N 8 76C N06 C01 SING Y N 9 76C C10 N11 TRIP N N 10 76C C01 N09 SING N N 11 76C N28 C29 DOUB Y N 12 76C N28 C27 SING Y N 13 76C C29 C30 SING Y N 14 76C N09 C12 SING N N 15 76C F33 C30 SING N N 16 76C C27 C26 DOUB Y N 17 76C C30 C31 DOUB Y N 18 76C C13 C12 SING N N 19 76C C12 C14 SING N N 20 76C C26 C31 SING Y N 21 76C C26 N15 SING N N 22 76C C31 C32 SING N N 23 76C C14 N15 SING N N 24 76C C14 N19 DOUB N N 25 76C N15 C16 SING N N 26 76C N19 C18 SING N N 27 76C C16 O25 DOUB N N 28 76C C16 C17 SING N N 29 76C C18 C17 DOUB Y N 30 76C C18 C23 SING Y N 31 76C C17 C20 SING Y N 32 76C C23 C22 DOUB Y N 33 76C C20 CL2 SING N N 34 76C C20 C21 DOUB Y N 35 76C C22 C21 SING Y N 36 76C C13 H1 SING N N 37 76C C13 H2 SING N N 38 76C C13 H3 SING N N 39 76C C21 H4 SING N N 40 76C C22 H5 SING N N 41 76C N07 H6 SING N N 42 76C N07 H7 SING N N 43 76C N08 H8 SING N N 44 76C N08 H9 SING N N 45 76C N09 H10 SING N N 46 76C C12 H11 SING N N 47 76C C23 H12 SING N N 48 76C C27 H13 SING N N 49 76C C29 H14 SING N N 50 76C C32 H15 SING N N 51 76C C32 H16 SING N N 52 76C C32 H17 SING N N 53 # 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 76C InChI InChI 1.03 "InChI=1S/C21H17ClFN9O/c1-9-13(23)7-27-8-15(9)32-19(29-14-5-3-4-12(22)16(14)20(32)33)10(2)28-18-11(6-24)17(25)30-21(26)31-18/h3-5,7-8,10H,1-2H3,(H5,25,26,28,30,31)/t10-/m0/s1" 76C InChIKey InChI 1.03 UISOZEPWNXYPCK-JTQLQIEISA-N 76C SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C" 76C SMILES CACTVS 3.385 "C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C" 76C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2[C@H](C)Nc4c(c(nc(n4)N)N)C#N" 76C SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2C(C)Nc4c(c(nc(n4)N)N)C#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 76C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-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 76C "Create component" 2016-09-07 RCSB 76C "Initial release" 2016-12-28 RCSB #