data_9K7 # _chem_comp.id 9K7 _chem_comp.name "2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H23 Cl N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-17 _chem_comp.pdbx_modified_date 2017-08-18 _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 518.948 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9K7 _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 5VQT _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 9K7 C26 C1 C 0 1 N N N 844.919 -29.765 146.690 3.946 3.065 -1.520 C26 9K7 1 9K7 C25 C2 C 0 1 N N N 843.606 -29.421 145.981 3.079 1.926 -1.049 C25 9K7 2 9K7 C27 C3 C 0 1 N N N 841.583 -30.106 144.798 4.333 1.913 1.040 C27 9K7 3 9K7 N4 N1 N 0 1 N N N 840.478 -36.038 150.352 4.286 -6.065 -0.616 N4 9K7 4 9K7 C24 C4 C 0 1 N N N 844.326 -36.044 145.734 -0.045 -2.886 1.981 C24 9K7 5 9K7 C22 C5 C 0 1 Y N N 841.677 -32.215 147.541 4.037 -1.290 -0.353 C22 9K7 6 9K7 C21 C6 C 0 1 Y N N 841.132 -33.079 148.509 4.389 -2.579 -0.591 C21 9K7 7 9K7 N3 N2 N 0 1 N N N 842.838 -30.429 145.488 3.277 1.389 0.172 N3 9K7 8 9K7 C23 C7 C 0 1 N N N 840.928 -35.326 149.555 3.974 -4.993 -0.408 C23 9K7 9 9K7 C20 C8 C 0 1 Y N N 841.497 -34.433 148.551 3.581 -3.641 -0.145 C20 9K7 10 9K7 C1 C9 C 0 1 Y N N 848.471 -33.393 142.096 -2.056 3.085 1.587 C1 9K7 11 9K7 C2 C10 C 0 1 Y N N 847.127 -33.764 142.355 -1.679 1.758 1.466 C2 9K7 12 9K7 C7 C11 C 0 1 N N N 846.522 -34.458 140.125 -2.617 1.790 -0.719 C7 9K7 13 9K7 C6 C12 C 0 1 Y N N 849.361 -33.182 143.167 -1.785 3.777 2.753 C6 9K7 14 9K7 C5 C13 C 0 1 Y N N 848.911 -33.339 144.493 -1.137 3.148 3.799 C5 9K7 15 9K7 C4 C14 C 0 1 Y N N 847.574 -33.706 144.753 -0.758 1.823 3.685 C4 9K7 16 9K7 C3 C15 C 0 1 Y N N 846.682 -33.908 143.678 -1.027 1.123 2.520 C3 9K7 17 9K7 C8 C16 C 0 1 N N N 845.326 -35.208 139.521 -2.828 0.865 -1.920 C8 9K7 18 9K7 C9 C17 C 0 1 N N N 845.877 -37.547 139.916 -5.063 -0.068 -1.714 C9 9K7 19 9K7 C10 C18 C 0 1 N N N 844.670 -38.872 141.618 -5.461 -2.208 -0.866 C10 9K7 20 9K7 C11 C19 C 0 1 N N N 843.880 -37.682 141.908 -4.068 -2.383 -0.684 C11 9K7 21 9K7 C12 C20 C 0 1 N N N 844.109 -36.535 141.226 -3.230 -1.382 -1.029 C12 9K7 22 9K7 C13 C21 C 0 1 Y N N 844.484 -33.728 144.730 0.494 -0.458 1.734 C13 9K7 23 9K7 O2 O1 O 0 1 N N N 846.155 -33.996 141.409 -1.945 1.075 0.320 O2 9K7 24 9K7 O1 O2 O 0 1 N N N 845.370 -34.282 143.839 -0.654 -0.179 2.405 O1 9K7 25 9K7 N1 N3 N 0 1 N N N 845.077 -36.429 140.240 -3.737 -0.221 -1.546 N1 9K7 26 9K7 C14 C22 C 0 1 Y N N 843.917 -34.575 145.700 0.843 -1.768 1.497 C14 9K7 27 9K7 N2 N4 N 0 1 N N N 845.630 -38.715 140.624 -5.921 -1.049 -1.378 N2 9K7 28 9K7 C15 C23 C 0 1 Y N N 842.985 -34.058 146.631 2.029 -2.061 0.802 C15 9K7 29 9K7 C19 C24 C 0 1 Y N N 842.423 -34.913 147.610 2.408 -3.388 0.547 C19 9K7 30 9K7 O5 O3 O 0 1 N N N 843.286 -28.237 145.865 2.204 1.492 -1.768 O5 9K7 31 9K7 C16 C25 C 0 1 Y N N 842.610 -32.683 146.586 2.855 -1.001 0.351 C16 9K7 32 9K7 C17 C26 C 0 1 Y N N 843.180 -31.823 145.599 2.474 0.333 0.608 C17 9K7 33 9K7 C18 C27 C 0 1 Y N N 844.103 -32.370 144.675 1.306 0.589 1.292 C18 9K7 34 9K7 O4 O4 O 0 1 N N N 844.545 -39.957 142.173 -6.236 -3.097 -0.562 O4 9K7 35 9K7 O3 O5 O 0 1 N N N 846.756 -37.524 139.056 -5.493 0.974 -2.170 O3 9K7 36 9K7 CL1 CL1 CL 0 0 N N N 844.858 -29.779 148.474 3.440 3.559 -3.178 CL1 9K7 37 9K7 H1 H1 H 0 1 N N N 845.231 -30.765 146.355 3.836 3.910 -0.840 H1 9K7 38 9K7 H2 H2 H 0 1 N N N 845.672 -29.024 146.384 4.988 2.746 -1.538 H2 9K7 39 9K7 H3 H3 H 0 1 N N N 841.443 -29.015 144.783 5.260 1.371 0.853 H3 9K7 40 9K7 H4 H4 H 0 1 N N N 841.624 -30.485 143.766 4.483 2.973 0.831 H4 9K7 41 9K7 H5 H5 H 0 1 N N N 840.742 -30.577 145.328 4.043 1.786 2.083 H5 9K7 42 9K7 H6 H6 H 0 1 N N N 845.198 -36.167 146.393 -0.774 -3.131 1.209 H6 9K7 43 9K7 H7 H7 H 0 1 N N N 843.490 -36.648 146.116 0.563 -3.764 2.199 H7 9K7 44 9K7 H8 H8 H 0 1 N N N 844.584 -36.376 144.718 -0.565 -2.570 2.885 H8 9K7 45 9K7 H9 H9 H 0 1 N N N 841.378 -31.177 147.527 4.667 -0.485 -0.702 H9 9K7 46 9K7 H10 H10 H 0 1 N N N 840.424 -32.695 149.228 5.301 -2.793 -1.129 H10 9K7 47 9K7 H11 H11 H 0 1 N N N 848.812 -33.272 141.078 -2.558 3.580 0.769 H11 9K7 48 9K7 H12 H12 H 0 1 N N N 847.384 -35.137 140.206 -2.013 2.645 -1.021 H12 9K7 49 9K7 H13 H13 H 0 1 N N N 846.787 -33.604 139.484 -3.583 2.138 -0.354 H13 9K7 50 9K7 H14 H14 H 0 1 N N N 850.385 -32.901 142.972 -2.080 4.812 2.846 H14 9K7 51 9K7 H15 H15 H 0 1 N N N 849.593 -33.178 145.315 -0.927 3.692 4.708 H15 9K7 52 9K7 H16 H16 H 0 1 N N N 847.234 -33.832 145.770 -0.252 1.333 4.504 H16 9K7 53 9K7 H17 H17 H 0 1 N N N 844.433 -34.568 139.576 -3.260 1.433 -2.744 H17 9K7 54 9K7 H18 H18 H 0 1 N N N 845.543 -35.446 138.469 -1.870 0.447 -2.229 H18 9K7 55 9K7 H19 H19 H 0 1 N N N 843.112 -37.715 142.667 -3.680 -3.305 -0.275 H19 9K7 56 9K7 H20 H20 H 0 1 N N N 843.512 -35.666 141.460 -2.164 -1.497 -0.898 H20 9K7 57 9K7 H21 H21 H 0 1 N N N 846.191 -39.512 140.400 -6.874 -0.922 -1.505 H21 9K7 58 9K7 H22 H22 H 0 1 N N N 842.712 -35.953 147.634 1.787 -4.206 0.884 H22 9K7 59 9K7 H23 H23 H 0 1 N N N 844.525 -31.734 143.911 1.015 1.610 1.488 H23 9K7 60 # 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 9K7 O3 C9 DOUB N N 1 9K7 C8 C7 SING N N 2 9K7 C8 N1 SING N N 3 9K7 C9 N1 SING N N 4 9K7 C9 N2 SING N N 5 9K7 C7 O2 SING N N 6 9K7 N1 C12 SING N N 7 9K7 N2 C10 SING N N 8 9K7 C12 C11 DOUB N N 9 9K7 O2 C2 SING N N 10 9K7 C10 C11 SING N N 11 9K7 C10 O4 DOUB N N 12 9K7 C1 C2 DOUB Y N 13 9K7 C1 C6 SING Y N 14 9K7 C2 C3 SING Y N 15 9K7 C6 C5 DOUB Y N 16 9K7 C3 O1 SING N N 17 9K7 C3 C4 DOUB Y N 18 9K7 O1 C13 SING N N 19 9K7 C5 C4 SING Y N 20 9K7 C18 C13 DOUB Y N 21 9K7 C18 C17 SING Y N 22 9K7 C13 C14 SING Y N 23 9K7 C27 N3 SING N N 24 9K7 N3 C17 SING N N 25 9K7 N3 C25 SING N N 26 9K7 C17 C16 DOUB Y N 27 9K7 C14 C24 SING N N 28 9K7 C14 C15 DOUB Y N 29 9K7 O5 C25 DOUB N N 30 9K7 C25 C26 SING N N 31 9K7 C16 C15 SING Y N 32 9K7 C16 C22 SING Y N 33 9K7 C15 C19 SING Y N 34 9K7 C26 CL1 SING N N 35 9K7 C22 C21 DOUB Y N 36 9K7 C19 C20 DOUB Y N 37 9K7 C21 C20 SING Y N 38 9K7 C20 C23 SING N N 39 9K7 C23 N4 TRIP N N 40 9K7 C26 H1 SING N N 41 9K7 C26 H2 SING N N 42 9K7 C27 H3 SING N N 43 9K7 C27 H4 SING N N 44 9K7 C27 H5 SING N N 45 9K7 C24 H6 SING N N 46 9K7 C24 H7 SING N N 47 9K7 C24 H8 SING N N 48 9K7 C22 H9 SING N N 49 9K7 C21 H10 SING N N 50 9K7 C1 H11 SING N N 51 9K7 C7 H12 SING N N 52 9K7 C7 H13 SING N N 53 9K7 C6 H14 SING N N 54 9K7 C5 H15 SING N N 55 9K7 C4 H16 SING N N 56 9K7 C8 H17 SING N N 57 9K7 C8 H18 SING N N 58 9K7 C11 H19 SING N N 59 9K7 C12 H20 SING N N 60 9K7 N2 H21 SING N N 61 9K7 C19 H22 SING N N 62 9K7 C18 H23 SING N N 63 # 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 9K7 SMILES ACDLabs 12.01 "C(Cl)C(N(C)c3c4ccc(C#N)cc4c(C)c(Oc1c(cccc1)OCCN2C(NC(C=C2)=O)=O)c3)=O" 9K7 InChI InChI 1.03 "InChI=1S/C27H23ClN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35)" 9K7 InChIKey InChI 1.03 MXVYCFLMSJUAJE-UHFFFAOYSA-N 9K7 SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)CCl)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" 9K7 SMILES CACTVS 3.385 "CN(C(=O)CCl)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" 9K7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CCl)C#N" 9K7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CCl)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 9K7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide" 9K7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-6-cyano-4-methyl-naphthalen-1-yl]-2-chloranyl-~{N}-methyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9K7 "Create component" 2017-05-17 RCSB 9K7 "Initial release" 2017-08-23 RCSB #