data_UMV # _chem_comp.id UMV _chem_comp.name "methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H23 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-25 _chem_comp.pdbx_modified_date 2020-07-17 _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 485.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UMV _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 6X4F _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 UMV C1 C1 C 0 1 Y N N 844.899 -24.757 141.046 -2.458 3.173 1.121 C1 UMV 1 UMV O1 O1 O 0 1 N N N 842.794 -26.288 143.658 -0.514 0.272 2.166 O1 UMV 2 UMV C2 C2 C 0 1 Y N N 843.836 -25.427 141.686 -1.875 1.917 1.105 C2 UMV 3 UMV N1 N1 N 0 1 N N N 841.470 -28.080 139.834 -3.692 -0.655 -1.597 N1 UMV 4 UMV O2 O2 O 0 1 N N N 842.743 -25.893 140.984 -2.068 1.090 0.043 O2 UMV 5 UMV N2 N2 N 0 1 N N N 841.965 -30.363 140.208 -3.619 -2.731 -0.514 N2 UMV 6 UMV C3 C3 C 0 1 Y N N 843.862 -25.632 143.072 -1.089 1.504 2.177 C3 UMV 7 UMV C4 C4 C 0 1 Y N N 844.957 -25.166 143.829 -0.895 2.351 3.257 C4 UMV 8 UMV C5 C5 C 0 1 Y N N 846.023 -24.497 143.190 -1.480 3.604 3.266 C5 UMV 9 UMV C6 C6 C 0 1 Y N N 845.997 -24.290 141.796 -2.260 4.014 2.202 C6 UMV 10 UMV C7 C7 C 0 1 N N N 842.932 -26.168 139.645 -2.885 1.581 -1.021 C7 UMV 11 UMV C8 C8 C 0 1 N N N 841.721 -26.856 139.077 -2.987 0.518 -2.118 C8 UMV 12 UMV C9 C9 C 0 1 N N N 842.202 -29.207 139.478 -2.996 -1.644 -1.006 C9 UMV 13 UMV C10 C10 C 0 1 N N N 841.059 -30.474 141.262 -4.959 -2.845 -0.606 C10 UMV 14 UMV C11 C11 C 0 1 N N N 840.326 -29.252 141.582 -5.704 -1.815 -1.230 C11 UMV 15 UMV C12 C12 C 0 1 N N N 840.560 -28.126 140.868 -5.054 -0.734 -1.710 C12 UMV 16 UMV C13 C13 C 0 1 Y N N 841.740 -25.669 144.306 0.691 0.136 1.553 C13 UMV 17 UMV C14 C14 C 0 1 Y N N 840.979 -26.351 145.265 1.318 -1.078 1.560 C14 UMV 18 UMV C15 C15 C 0 1 Y N N 839.914 -25.719 145.923 2.564 -1.220 0.926 C15 UMV 19 UMV C16 C16 C 0 1 Y N N 839.572 -24.377 145.645 3.152 -0.098 0.286 C16 UMV 20 UMV C17 C17 C 0 1 Y N N 840.342 -23.668 144.685 2.477 1.134 0.298 C17 UMV 21 UMV C18 C18 C 0 1 Y N N 841.407 -24.331 144.026 1.270 1.238 0.916 C18 UMV 22 UMV C19 C19 C 0 1 Y N N 839.191 -26.466 146.875 3.236 -2.452 0.916 C19 UMV 23 UMV C20 C20 C 0 1 Y N N 838.110 -25.920 147.586 4.463 -2.554 0.281 C20 UMV 24 UMV C21 C21 C 0 1 Y N N 837.762 -24.585 147.318 5.035 -1.434 -0.350 C21 UMV 25 UMV C22 C22 C 0 1 Y N N 838.479 -23.832 146.361 4.399 -0.235 -0.350 C22 UMV 26 UMV O3 O3 O 0 1 N N N 843.011 -29.172 138.564 -1.787 -1.554 -0.916 O3 UMV 27 UMV O4 O4 O 0 1 N N N 840.931 -31.548 141.837 -5.525 -3.826 -0.158 O4 UMV 28 UMV C23 C23 C 0 1 N N N 837.356 -26.752 148.599 5.154 -3.808 0.267 C23 UMV 29 UMV N3 N3 N 0 1 N N N 836.781 -27.397 149.377 5.702 -4.803 0.256 N3 UMV 30 UMV C24 C24 C 0 1 N N N 841.273 -27.772 145.613 0.678 -2.257 2.246 C24 UMV 31 UMV C25 C25 C 0 1 N N N 840.079 -22.235 144.277 3.087 2.336 -0.376 C25 UMV 32 UMV C26 C26 C 0 1 N N N 839.712 -21.254 145.362 2.734 2.323 -1.841 C26 UMV 33 UMV O5 O5 O 0 1 N N N 840.772 -21.010 146.175 3.172 3.304 -2.646 O5 UMV 34 UMV C27 C27 C 0 1 N N N 840.715 -19.697 146.607 2.793 3.226 -4.046 C27 UMV 35 UMV O6 O6 O 0 1 N N N 838.620 -20.718 145.525 2.057 1.429 -2.291 O6 UMV 36 UMV H1 H1 H 0 1 N N N 844.872 -24.601 139.978 -3.065 3.498 0.289 H1 UMV 37 UMV H2 H2 H 0 1 N N N 842.485 -31.180 139.959 -3.102 -3.432 -0.088 H2 UMV 38 UMV H3 H3 H 0 1 N N N 844.980 -25.321 144.898 -0.286 2.033 4.090 H3 UMV 39 UMV H4 H4 H 0 1 N N N 846.861 -24.143 143.771 -1.328 4.263 4.108 H4 UMV 40 UMV H5 H5 H 0 1 N N N 846.812 -23.778 141.307 -2.716 4.993 2.213 H5 UMV 41 UMV H6 H6 H 0 1 N N N 843.809 -26.822 139.529 -3.881 1.806 -0.641 H6 UMV 42 UMV H7 H7 H 0 1 N N N 843.103 -25.227 139.102 -2.440 2.486 -1.433 H7 UMV 43 UMV H8 H8 H 0 1 N N N 840.849 -26.190 139.153 -1.985 0.228 -2.437 H8 UMV 44 UMV H9 H9 H 0 1 N N N 841.900 -27.106 138.021 -3.535 0.924 -2.967 H9 UMV 45 UMV H10 H10 H 0 1 N N N 839.602 -29.247 142.383 -6.778 -1.889 -1.313 H10 UMV 46 UMV H11 H11 H 0 1 N N N 840.013 -27.229 141.118 -5.606 0.066 -2.181 H11 UMV 47 UMV H12 H12 H 0 1 N N N 841.981 -23.793 143.286 0.753 2.186 0.919 H12 UMV 48 UMV H13 H13 H 0 1 N N N 839.477 -27.490 147.063 2.800 -3.313 1.400 H13 UMV 49 UMV H14 H14 H 0 1 N N N 836.939 -24.130 147.849 5.992 -1.530 -0.841 H14 UMV 50 UMV H15 H15 H 0 1 N N N 838.184 -22.811 146.170 4.852 0.616 -0.839 H15 UMV 51 UMV H16 H16 H 0 1 N N N 841.995 -27.805 146.442 0.049 -2.793 1.535 H16 UMV 52 UMV H17 H17 H 0 1 N N N 840.343 -28.275 145.916 1.454 -2.925 2.619 H17 UMV 53 UMV H18 H18 H 0 1 N N N 841.698 -28.284 144.737 0.069 -1.907 3.079 H18 UMV 54 UMV H19 H19 H 0 1 N N N 840.991 -21.860 143.789 2.699 3.246 0.083 H19 UMV 55 UMV H20 H20 H 0 1 N N N 839.253 -22.246 143.551 4.171 2.306 -0.263 H20 UMV 56 UMV H21 H21 H 0 1 N N N 841.571 -19.490 147.267 3.178 2.301 -4.476 H21 UMV 57 UMV H22 H22 H 0 1 N N N 840.751 -19.023 145.738 1.707 3.241 -4.130 H22 UMV 58 UMV H23 H23 H 0 1 N N N 839.778 -19.533 147.160 3.211 4.078 -4.583 H23 UMV 59 # # 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 UMV O3 C9 DOUB N N 1 UMV C8 C7 SING N N 2 UMV C8 N1 SING N N 3 UMV C9 N1 SING N N 4 UMV C9 N2 SING N N 5 UMV C7 O2 SING N N 6 UMV N1 C12 SING N N 7 UMV N2 C10 SING N N 8 UMV C12 C11 DOUB N N 9 UMV O2 C2 SING N N 10 UMV C1 C2 DOUB Y N 11 UMV C1 C6 SING Y N 12 UMV C10 C11 SING N N 13 UMV C10 O4 DOUB N N 14 UMV C2 C3 SING Y N 15 UMV C6 C5 DOUB Y N 16 UMV C3 O1 SING N N 17 UMV C3 C4 DOUB Y N 18 UMV C5 C4 SING Y N 19 UMV O1 C13 SING N N 20 UMV C18 C13 DOUB Y N 21 UMV C18 C17 SING Y N 22 UMV C25 C17 SING N N 23 UMV C25 C26 SING N N 24 UMV C13 C14 SING Y N 25 UMV C17 C16 DOUB Y N 26 UMV C14 C24 SING N N 27 UMV C14 C15 DOUB Y N 28 UMV C26 O6 DOUB N N 29 UMV C26 O5 SING N N 30 UMV C16 C15 SING Y N 31 UMV C16 C22 SING Y N 32 UMV C15 C19 SING Y N 33 UMV O5 C27 SING N N 34 UMV C22 C21 DOUB Y N 35 UMV C19 C20 DOUB Y N 36 UMV C21 C20 SING Y N 37 UMV C20 C23 SING N N 38 UMV C23 N3 TRIP N N 39 UMV C1 H1 SING N N 40 UMV N2 H2 SING N N 41 UMV C4 H3 SING N N 42 UMV C5 H4 SING N N 43 UMV C6 H5 SING N N 44 UMV C7 H6 SING N N 45 UMV C7 H7 SING N N 46 UMV C8 H8 SING N N 47 UMV C8 H9 SING N N 48 UMV C11 H10 SING N N 49 UMV C12 H11 SING N N 50 UMV C18 H12 SING N N 51 UMV C19 H13 SING N N 52 UMV C21 H14 SING N N 53 UMV C22 H15 SING N N 54 UMV C24 H16 SING N N 55 UMV C24 H17 SING N N 56 UMV C24 H18 SING N N 57 UMV C25 H19 SING N N 58 UMV C25 H20 SING N N 59 UMV C27 H21 SING N N 60 UMV C27 H22 SING N N 61 UMV C27 H23 SING N N 62 # # 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 UMV SMILES ACDLabs 12.01 "c3c(c(Oc2c(C)c1cc(C#N)ccc1c(c2)CC(=O)OC)ccc3)OCCN4C=CC(NC4=O)=O" UMV InChI InChI 1.03 "InChI=1S/C27H23N3O6/c1-17-21-13-18(16-28)7-8-20(21)19(15-26(32)34-2)14-24(17)36-23-6-4-3-5-22(23)35-12-11-30-10-9-25(31)29-27(30)33/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31,33)" UMV InChIKey InChI 1.03 NMVRVCAJVLRWGN-UHFFFAOYSA-N UMV SMILES_CANONICAL CACTVS 3.385 "COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" UMV SMILES CACTVS 3.385 "COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" UMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N" UMV SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)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 UMV "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate" UMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl 2-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-6-cyano-4-methyl-naphthalen-1-yl]ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UMV "Create component" 2020-05-25 RCSB UMV "Initial release" 2020-07-22 RCSB ##