data_6CY # _chem_comp.id 6CY _chem_comp.name "5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H24 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-15 _chem_comp.pdbx_modified_date 2016-08-05 _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 492.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6CY _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 5IS5 _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 6CY C2 C1 C 0 1 N N N 0.949 -33.691 -19.635 -4.959 2.046 -1.240 C2 6CY 1 6CY C41 C2 C 0 1 Y N N 9.707 -29.783 -24.381 3.579 0.613 -0.090 C41 6CY 2 6CY C42 C3 C 0 1 Y N N 10.869 -29.483 -25.108 2.559 1.371 0.484 C42 6CY 3 6CY C45 C4 C 0 1 Y N N 12.191 -29.515 -23.127 3.835 3.293 0.404 C45 6CY 4 6CY C46 C5 C 0 1 Y N N 11.047 -29.798 -22.361 4.912 2.604 -0.177 C46 6CY 5 6CY C47 C6 C 0 1 Y N N 9.810 -29.915 -22.994 4.781 1.235 -0.429 C47 6CY 6 6CY C49 C7 C 0 1 N N N 11.091 -29.965 -20.935 6.124 3.292 -0.505 C49 6CY 7 6CY C52 C8 C 0 1 N N N 14.032 -28.132 -22.341 2.815 5.263 1.246 C52 6CY 8 6CY C56 C9 C 0 1 N N N -1.295 -33.569 -20.684 -7.289 1.448 -0.790 C56 6CY 9 6CY C58 C10 C 0 1 N N N -2.280 -33.502 -21.839 -7.709 2.795 -1.318 C58 6CY 10 6CY C12 C11 C 0 1 N N N 0.730 -33.640 -22.161 -5.578 -0.259 -0.402 C12 6CY 11 6CY C15 C12 C 0 1 N N N 3.917 -34.776 -20.993 -2.193 0.470 0.259 C15 6CY 12 6CY C17 C13 C 0 1 Y N N 4.776 -34.581 -22.230 -1.776 -0.847 0.786 C17 6CY 13 6CY C18 C14 C 0 1 Y N N 4.646 -33.390 -22.970 -0.702 -1.522 0.209 C18 6CY 14 6CY C20 C15 C 0 1 Y N N 5.443 -33.143 -24.096 -0.316 -2.762 0.712 C20 6CY 15 6CY C21 C16 C 0 1 Y N N 6.388 -34.112 -24.474 -1.006 -3.321 1.790 C21 6CY 16 6CY C23 C17 C 0 1 Y N N 6.552 -35.287 -23.721 -2.070 -2.647 2.357 C23 6CY 17 6CY C25 C18 C 0 1 Y N N 5.760 -35.518 -22.586 -2.454 -1.414 1.868 C25 6CY 18 6CY C27 C19 C 0 1 Y N N 5.208 -31.914 -24.913 0.823 -3.486 0.105 C27 6CY 19 6CY C29 C20 C 0 1 Y N N 3.602 -30.753 -26.228 1.757 -5.443 -0.696 C29 6CY 20 6CY N1 N1 N 0 1 N N N 0.079 -33.634 -20.832 -5.990 1.091 -0.810 N1 6CY 21 6CY C5 C21 C 0 1 N N N 1.818 -34.975 -19.739 -3.908 2.173 -0.129 C5 6CY 22 6CY N8 N2 N 0 1 N N N 2.543 -34.842 -21.009 -3.493 0.824 0.280 N8 6CY 23 6CY C9 C22 C 0 1 N N N 1.735 -34.819 -22.249 -4.521 -0.133 0.713 C9 6CY 24 6CY O16 O1 O 0 1 N N N 4.570 -34.831 -19.960 -1.363 1.234 -0.194 O16 6CY 25 6CY N28 N3 N 0 1 Y N N 3.967 -31.804 -25.458 0.746 -4.786 -0.153 N28 6CY 26 6CY N31 N4 N 0 1 Y N N 4.477 -29.756 -26.484 2.894 -4.871 -1.014 N31 6CY 27 6CY C32 C23 C 0 1 Y N N 5.733 -29.802 -25.976 3.080 -3.561 -0.802 C32 6CY 28 6CY C33 C24 C 0 1 Y N N 6.155 -30.890 -25.163 2.026 -2.810 -0.222 C33 6CY 29 6CY C34 C25 C 0 1 Y N N 7.473 -30.884 -24.661 2.193 -1.443 0.010 C34 6CY 30 6CY C36 C26 C 0 1 Y N N 8.359 -29.836 -24.993 3.391 -0.839 -0.332 C36 6CY 31 6CY C37 C27 C 0 1 Y N N 7.911 -28.747 -25.769 4.429 -1.589 -0.905 C37 6CY 32 6CY C39 C28 C 0 1 Y N N 6.609 -28.748 -26.290 4.283 -2.921 -1.137 C39 6CY 33 6CY N44 N5 N 0 1 Y N N 12.067 -29.389 -24.477 2.715 2.660 0.708 N44 6CY 34 6CY N50 N6 N 0 1 N N N 11.091 -30.101 -19.790 7.086 3.838 -0.765 N50 6CY 35 6CY O51 O2 O 0 1 N N N 13.442 -29.431 -22.502 3.945 4.619 0.655 O51 6CY 36 6CY O57 O3 O 0 1 N N N -1.847 -33.573 -19.587 -8.121 0.684 -0.347 O57 6CY 37 6CY H1 H1 H 0 1 N N N 1.597 -32.803 -19.601 -4.484 1.686 -2.153 H1 6CY 38 6CY H2 H2 H 0 1 N N N 0.332 -33.730 -18.725 -5.415 3.019 -1.424 H2 6CY 39 6CY H3 H3 H 0 1 N N N 10.810 -29.326 -26.175 1.627 0.894 0.748 H3 6CY 40 6CY H4 H4 H 0 1 N N N 8.924 -30.109 -22.407 5.590 0.674 -0.875 H4 6CY 41 6CY H5 H5 H 0 1 N N N 15.005 -28.231 -21.837 2.595 4.800 2.208 H5 6CY 42 6CY H6 H6 H 0 1 N N N 14.176 -27.670 -23.329 3.036 6.320 1.394 H6 6CY 43 6CY H7 H7 H 0 1 N N N 13.367 -27.500 -21.734 1.952 5.160 0.588 H7 6CY 44 6CY H8 H8 H 0 1 N N N -3.306 -33.470 -21.445 -7.755 3.510 -0.496 H8 6CY 45 6CY H9 H9 H 0 1 N N N -2.087 -32.596 -22.433 -6.985 3.138 -2.057 H9 6CY 46 6CY H10 H10 H 0 1 N N N -2.159 -34.391 -22.476 -8.691 2.713 -1.783 H10 6CY 47 6CY H11 H11 H 0 1 N N N 1.266 -32.691 -22.309 -6.443 -0.808 -0.030 H11 6CY 48 6CY H12 H12 H 0 1 N N N -0.036 -33.754 -22.942 -5.151 -0.785 -1.255 H12 6CY 49 6CY H13 H13 H 0 1 N N N 3.918 -32.653 -22.664 -0.172 -1.086 -0.624 H13 6CY 50 6CY H14 H14 H 0 1 N N N 6.995 -33.952 -25.353 -0.707 -4.282 2.181 H14 6CY 51 6CY H15 H15 H 0 1 N N N 7.292 -36.016 -24.017 -2.600 -3.083 3.190 H15 6CY 52 6CY H16 H16 H 0 1 N N N 5.906 -36.408 -21.992 -3.286 -0.892 2.316 H16 6CY 53 6CY H17 H17 H 0 1 N N N 2.605 -30.711 -26.641 1.642 -6.500 -0.885 H17 6CY 54 6CY H18 H18 H 0 1 N N N 1.182 -35.872 -19.749 -3.045 2.724 -0.503 H18 6CY 55 6CY H19 H19 H 0 1 N N N 2.522 -35.034 -18.896 -4.338 2.700 0.722 H19 6CY 56 6CY H20 H20 H 0 1 N N N 1.187 -35.767 -22.352 -4.994 0.229 1.626 H20 6CY 57 6CY H21 H21 H 0 1 N N N 2.394 -34.680 -23.119 -4.064 -1.106 0.895 H21 6CY 58 6CY H22 H22 H 0 1 N N N 7.807 -31.686 -24.019 1.396 -0.862 0.451 H22 6CY 59 6CY H23 H23 H 0 1 N N N 8.570 -27.913 -25.962 5.357 -1.102 -1.166 H23 6CY 60 6CY H24 H24 H 0 1 N N N 6.280 -27.942 -26.930 5.091 -3.486 -1.579 H24 6CY 61 # 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 6CY N31 C29 DOUB Y N 1 6CY N31 C32 SING Y N 2 6CY C39 C32 DOUB Y N 3 6CY C39 C37 SING Y N 4 6CY C29 N28 SING Y N 5 6CY C32 C33 SING Y N 6 6CY C37 C36 DOUB Y N 7 6CY N28 C27 DOUB Y N 8 6CY C33 C27 SING Y N 9 6CY C33 C34 DOUB Y N 10 6CY C42 N44 DOUB Y N 11 6CY C42 C41 SING Y N 12 6CY C36 C34 SING Y N 13 6CY C36 C41 SING N N 14 6CY C27 C20 SING N N 15 6CY N44 C45 SING Y N 16 6CY C21 C20 DOUB Y N 17 6CY C21 C23 SING Y N 18 6CY C41 C47 DOUB Y N 19 6CY C20 C18 SING Y N 20 6CY C23 C25 DOUB Y N 21 6CY C45 O51 SING N N 22 6CY C45 C46 DOUB Y N 23 6CY C47 C46 SING Y N 24 6CY C18 C17 DOUB Y N 25 6CY C25 C17 SING Y N 26 6CY O51 C52 SING N N 27 6CY C46 C49 SING N N 28 6CY C9 C12 SING N N 29 6CY C9 N8 SING N N 30 6CY C17 C15 SING N N 31 6CY C12 N1 SING N N 32 6CY C58 C56 SING N N 33 6CY N8 C15 SING N N 34 6CY N8 C5 SING N N 35 6CY C15 O16 DOUB N N 36 6CY C49 N50 TRIP N N 37 6CY N1 C56 SING N N 38 6CY N1 C2 SING N N 39 6CY C56 O57 DOUB N N 40 6CY C5 C2 SING N N 41 6CY C2 H1 SING N N 42 6CY C2 H2 SING N N 43 6CY C42 H3 SING N N 44 6CY C47 H4 SING N N 45 6CY C52 H5 SING N N 46 6CY C52 H6 SING N N 47 6CY C52 H7 SING N N 48 6CY C58 H8 SING N N 49 6CY C58 H9 SING N N 50 6CY C58 H10 SING N N 51 6CY C12 H11 SING N N 52 6CY C12 H12 SING N N 53 6CY C18 H13 SING N N 54 6CY C21 H14 SING N N 55 6CY C23 H15 SING N N 56 6CY C25 H16 SING N N 57 6CY C29 H17 SING N N 58 6CY C5 H18 SING N N 59 6CY C5 H19 SING N N 60 6CY C9 H20 SING N N 61 6CY C9 H21 SING N N 62 6CY C34 H22 SING N N 63 6CY C37 H23 SING N N 64 6CY C39 H24 SING N N 65 # 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 6CY SMILES ACDLabs 12.01 "C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2cc(c3cc(c(OC)nc3)C#N)cc4)C5" 6CY InChI InChI 1.03 "InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3" 6CY InChIKey InChI 1.03 QYTXJLQBSYAMGR-UHFFFAOYSA-N 6CY SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2" 6CY SMILES CACTVS 3.385 "COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2" 6CY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(c(nc5)OC)C#N" 6CY SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(c(nc5)OC)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 6CY "SYSTEMATIC NAME" ACDLabs 12.01 "5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile" 6CY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[4-[3-(4-ethanoylpiperazin-1-yl)carbonylphenyl]quinazolin-6-yl]-2-methoxy-pyridine-3-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 6CY "Create component" 2016-03-15 EBI 6CY "Initial release" 2016-08-10 RCSB #